| 1 | |
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| 2 | #======================================================================= |
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| 3 | data_global |
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| 4 | #======================================================================= |
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| 5 | |
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| 6 | _audit_creation_method 'Jana2006 Version : 09/02/2011' |
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| 7 | |
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| 8 | |
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| 9 | # 1. PROCESSING SUMMARY (IUCr Office Use Only) |
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| 10 | |
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| 11 | _journal_date_recd_electronic ? |
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| 12 | _journal_date_to_coeditor ? |
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| 13 | _journal_date_from_coeditor ? |
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| 14 | _journal_date_accepted ? |
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| 15 | _journal_date_printers_first ? |
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| 16 | _journal_date_printers_final ? |
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| 17 | _journal_date_proofs_out ? |
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| 18 | _journal_date_proofs_in ? |
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| 19 | _journal_coeditor_name ? |
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| 20 | _journal_coeditor_code ? |
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| 21 | _journal_coeditor_notes |
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| 22 | ; ? |
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| 23 | ; |
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| 24 | _journal_techeditor_code ? |
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| 25 | _journal_paper_category ? |
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| 26 | _journal_techeditor_notes |
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| 27 | ; ? |
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| 28 | ; |
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| 29 | _journal_coden_ASTM ? |
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| 30 | _journal_name_full 'Acta Crystallographica Section C' |
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| 31 | _journal_year ? |
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| 32 | _journal_volume ? |
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| 33 | _journal_issue ? |
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| 34 | _journal_page_first ? |
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| 35 | _journal_page_last ? |
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| 36 | _journal_suppl_publ_number ? |
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| 37 | _journal_suppl_publ_pages ? |
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| 38 | |
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| 39 | #======================================================================= |
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| 40 | |
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| 41 | # 2. SUBMISSION DETAILS |
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| 42 | |
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| 43 | _publ_contact_author_name ? |
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| 44 | _publ_contact_author_address |
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| 45 | ; ? |
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| 46 | ; |
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| 47 | _publ_contact_author_email ? |
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| 48 | _publ_contact_author_fax ? |
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| 49 | _publ_contact_author_phone ? |
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| 50 | |
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| 51 | _publ_requested_journal 'Acta Crystallographica Section C' |
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| 52 | _publ_requested_category ? |
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| 53 | |
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| 54 | _publ_contact_letter |
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| 55 | ; ? |
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| 56 | ; |
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| 57 | |
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| 58 | #======================================================================= |
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| 59 | |
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| 60 | # 3. TITLE AND AUTHOR LIST |
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| 61 | |
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| 62 | _publ_section_title |
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| 63 | ; ? |
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| 64 | ; |
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| 65 | _publ_section_title_footnote |
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| 66 | ; ? |
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| 67 | ; |
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| 68 | loop_ |
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| 69 | _publ_author_name |
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| 70 | _publ_author_footnote |
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| 71 | _publ_author_address |
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| 72 | ? # name |
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| 73 | ; ? # footnote |
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| 74 | ; |
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| 75 | ; ? # address |
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| 76 | ; |
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| 77 | |
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| 78 | #======================================================================= |
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| 79 | |
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| 80 | # 4. TEXT |
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| 81 | |
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| 82 | _publ_section_synopsis |
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| 83 | ; ? |
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| 84 | ; |
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| 85 | _publ_section_abstract |
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| 86 | ; ? |
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| 87 | ; |
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| 88 | _publ_section_comment |
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| 89 | ; ? |
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| 90 | ; |
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| 91 | _publ_section_introduction |
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| 92 | ; ? |
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| 93 | ; |
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| 94 | _publ_section_experimental |
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| 95 | ; ? |
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| 96 | ; |
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| 97 | _publ_section_exptl_prep |
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| 98 | ; ? |
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| 99 | ; |
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| 100 | _publ_section_exptl_refinement |
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| 101 | ; ? |
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| 102 | ; |
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| 103 | _publ_section_exptl_solution |
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| 104 | ; ? |
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| 105 | ; |
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| 106 | _publ_section_discussion |
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| 107 | ; ? |
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| 108 | ; |
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| 109 | _publ_section_acknowledgements |
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| 110 | ; ? |
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| 111 | ; |
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| 112 | _publ_section_references |
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| 113 | ; |
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| 114 | ; |
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| 115 | _publ_section_figure_captions |
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| 116 | ; ? |
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| 117 | ; |
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| 118 | _publ_section_table_legends |
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| 119 | ; ? |
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| 120 | ; |
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| 121 | |
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| 122 | #======================================================================= |
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| 123 | data_I |
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| 124 | #======================================================================= |
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| 125 | |
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| 126 | # 5. CHEMICAL DATA |
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| 127 | |
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| 128 | _chemical_name_systematic |
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| 129 | ; ? |
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| 130 | ; |
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| 131 | _chemical_name_common ? |
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| 132 | _chemical_formula_moiety ? |
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| 133 | _chemical_formula_structural ? |
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| 134 | _chemical_formula_analytical ? |
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| 135 | _chemical_formula_iupac ? |
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| 136 | _chemical_formula_sum 'Mn1 O3 Pr0.5 Sr0.5' |
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| 137 | _chemical_formula_weight 217.2 |
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| 138 | _chemical_melting_point ? |
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| 139 | _chemical_compound_source ? |
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| 140 | _chemical_absolute_configuration . |
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| 141 | |
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| 142 | #======================================================================= |
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| 143 | |
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| 144 | # 6. CRYSTAL DATA |
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| 145 | |
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| 146 | _symmetry_cell_setting orthorhombic |
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| 147 | _symmetry_space_group_name_H-M 'F m m m' |
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| 148 | _symmetry_space_group_name_Hall '-F -2x;-2y;-2z' |
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| 149 | _symmetry_Int_Tables_number 69 |
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| 150 | loop_ |
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| 151 | _symmetry_equiv_pos_site_id |
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| 152 | _symmetry_equiv_pos_as_xyz |
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| 153 | 1 x,y,z |
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| 154 | 2 -x,-y,z |
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| 155 | 3 -x,y,-z |
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| 156 | 4 x,-y,-z |
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| 157 | 5 -x,-y,-z |
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| 158 | 6 x,y,-z |
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| 159 | 7 x,-y,z |
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| 160 | 8 -x,y,z |
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| 161 | 9 x,y+1/2,z+1/2 |
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| 162 | 10 -x,-y+1/2,z+1/2 |
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| 163 | 11 -x,y+1/2,-z+1/2 |
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| 164 | 12 x,-y+1/2,-z+1/2 |
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| 165 | 13 -x,-y+1/2,-z+1/2 |
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| 166 | 14 x,y+1/2,-z+1/2 |
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| 167 | 15 x,-y+1/2,z+1/2 |
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| 168 | 16 -x,y+1/2,z+1/2 |
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| 169 | 17 x+1/2,y,z+1/2 |
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| 170 | 18 -x+1/2,-y,z+1/2 |
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| 171 | 19 -x+1/2,y,-z+1/2 |
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| 172 | 20 x+1/2,-y,-z+1/2 |
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| 173 | 21 -x+1/2,-y,-z+1/2 |
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| 174 | 22 x+1/2,y,-z+1/2 |
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| 175 | 23 x+1/2,-y,z+1/2 |
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| 176 | 24 -x+1/2,y,z+1/2 |
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| 177 | 25 x+1/2,y+1/2,z |
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| 178 | 26 -x+1/2,-y+1/2,z |
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| 179 | 27 -x+1/2,y+1/2,-z |
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| 180 | 28 x+1/2,-y+1/2,-z |
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| 181 | 29 -x+1/2,-y+1/2,-z |
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| 182 | 30 x+1/2,y+1/2,-z |
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| 183 | 31 x+1/2,-y+1/2,z |
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| 184 | 32 -x+1/2,y+1/2,z |
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| 185 | _cell_length_a 7.5083 |
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| 186 | _cell_length_b 7.8315 |
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| 187 | _cell_length_c 7.6841 |
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| 188 | _cell_angle_alpha 90 |
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| 189 | _cell_angle_beta 90 |
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| 190 | _cell_angle_gamma 90 |
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| 191 | _cell_volume 451.8347 |
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| 192 | |
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| 193 | loop_ |
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| 194 | _jana_cell_twin_matrix_id |
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| 195 | _jana_cell_twin_volume_fraction |
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| 196 | _jana_cell_twin_matrix_1_1 |
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| 197 | _jana_cell_twin_matrix_1_2 |
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| 198 | _jana_cell_twin_matrix_1_3 |
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| 199 | _jana_cell_twin_matrix_2_1 |
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| 200 | _jana_cell_twin_matrix_2_2 |
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| 201 | _jana_cell_twin_matrix_2_3 |
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| 202 | _jana_cell_twin_matrix_3_1 |
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| 203 | _jana_cell_twin_matrix_3_2 |
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| 204 | _jana_cell_twin_matrix_3_3 |
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| 205 | ? ? ? ? ? ? ? ? ? ? ? |
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| 206 | _cell_formula_units_Z 16 |
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| 207 | |
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| 208 | _cell_measurement_reflns_used ? |
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| 209 | _cell_measurement_theta_min ? |
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| 210 | _cell_measurement_theta_max ? |
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| 211 | _cell_measurement_temperature 0 |
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| 212 | _cell_special_details |
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| 213 | ; ? |
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| 214 | ; |
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| 215 | |
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| 216 | _exptl_crystal_density_diffrn 12.7675 |
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| 217 | _exptl_crystal_density_meas ? |
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| 218 | _exptl_crystal_density_method ? |
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| 219 | _exptl_crystal_F_000 ? |
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| 220 | |
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| 221 | _exptl_absorpt_coefficient_mu 55.48 |
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| 222 | _exptl_crystal_description ? |
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| 223 | _exptl_crystal_size_max ? |
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| 224 | _exptl_crystal_size_mid ? |
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| 225 | _exptl_crystal_size_min ? |
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| 226 | _exptl_crystal_size_rad ? |
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| 227 | _exptl_crystal_colour ? |
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| 228 | _exptl_absorpt_correction_type ? |
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| 229 | _exptl_absorpt_process_details ? |
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| 230 | _exptl_absorpt_correction_T_min ? |
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| 231 | _exptl_absorpt_correction_T_max ? |
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| 232 | |
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| 233 | #======================================================================= |
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| 234 | |
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| 235 | # 7. EXPERIMENTAL DATA |
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| 236 | |
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| 237 | _exptl_special_details ? |
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| 238 | |
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| 239 | _diffrn_ambient_temperature 0 |
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| 240 | _diffrn_source ? |
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| 241 | _diffrn_source_power ? |
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| 242 | _diffrn_source_voltage ? |
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| 243 | _diffrn_source_current ? |
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| 244 | _diffrn_radiation_type 'Mo K\a' |
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| 245 | _diffrn_radiation_source ? |
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| 246 | _diffrn_radiation_wavelength 0.71069 |
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| 247 | _diffrn_radiation_monochromator ? |
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| 248 | _diffrn_measurement_device ? |
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| 249 | _diffrn_measurement_device_type ? |
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| 250 | _diffrn_detector ? |
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| 251 | _diffrn_detector_area_resol_mean ? |
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| 252 | _diffrn_measurement_method ? |
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| 253 | _diffrn_measurement_specimen_support ? |
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| 254 | |
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| 255 | _diffrn_reflns_number ? |
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| 256 | _diffrn_reflns_theta_min ? |
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| 257 | _diffrn_reflns_theta_max ? |
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| 258 | _diffrn_reflns_theta_full ? |
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| 259 | _diffrn_measured_fraction_theta_max ? |
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| 260 | _diffrn_measured_fraction_theta_full ? |
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| 261 | _diffrn_reflns_av_R_equivalents ? |
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| 262 | _diffrn_reflns_av_sigmaI/netI ? |
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| 263 | _diffrn_reflns_limit_h_min ? |
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| 264 | _diffrn_reflns_limit_h_max ? |
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| 265 | _diffrn_reflns_limit_k_min ? |
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| 266 | _diffrn_reflns_limit_k_max ? |
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| 267 | _diffrn_reflns_limit_l_min ? |
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| 268 | _diffrn_reflns_limit_l_max ? |
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| 269 | _diffrn_reflns_reduction_process ? |
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| 270 | |
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| 271 | _diffrn_standards_number ? |
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| 272 | _diffrn_standards_interval_count ? |
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| 273 | _diffrn_standards_interval_time ? |
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| 274 | _diffrn_standards_decay_% ? |
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| 275 | loop_ |
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| 276 | _diffrn_standard_refln_index_h |
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| 277 | _diffrn_standard_refln_index_k |
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| 278 | _diffrn_standard_refln_index_l |
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| 279 | ? ? ? |
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| 280 | |
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| 281 | #======================================================================= |
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| 282 | |
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| 283 | # 8. REFINEMENT DATA |
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| 284 | |
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| 285 | _refine_special_details |
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| 286 | ; ? |
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| 287 | ; |
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| 288 | |
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| 289 | _reflns_number_total ? |
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| 290 | _reflns_number_gt ? |
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| 291 | _reflns_threshold_expression ? |
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| 292 | |
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| 293 | _refine_ls_structure_factor_coef ? |
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| 294 | _refine_ls_R_factor_gt ? |
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| 295 | _refine_ls_wR_factor_gt ? |
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| 296 | _refine_ls_R_factor_all ? |
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| 297 | _refine_ls_wR_factor_ref ? |
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| 298 | _refine_ls_goodness_of_fit_ref ? |
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| 299 | _refine_ls_goodness_of_fit_gt ? |
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| 300 | _refine_ls_restrained_S_gt ? |
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| 301 | _refine_ls_restrained_S_all ? |
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| 302 | _refine_ls_number_reflns ? |
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| 303 | _refine_ls_number_parameters ? |
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| 304 | _refine_ls_number_restraints ? |
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| 305 | _refine_ls_number_constraints ? |
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| 306 | _refine_ls_weighting_scheme ? |
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| 307 | _refine_ls_weighting_details ? |
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| 308 | _refine_ls_hydrogen_treatment ? |
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| 309 | _refine_ls_shift/su_max ? |
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| 310 | _refine_ls_shift/su_mean ? |
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| 311 | _refine_diff_density_max ? |
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| 312 | _refine_diff_density_min ? |
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| 313 | _refine_ls_extinction_method ? |
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| 314 | _refine_ls_extinction_coef ? |
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| 315 | _refine_ls_abs_structure_details ? |
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| 316 | _refine_ls_abs_structure_Flack ? |
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| 317 | _refine_ls_abs_structure_Rogers ? |
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| 318 | |
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| 319 | loop_ |
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| 320 | _atom_type_symbol |
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| 321 | _atom_type_scat_dispersion_real |
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| 322 | _atom_type_scat_dispersion_imag |
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| 323 | _atom_type_scat_source |
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| 324 | Pr -0.2180 2.8214 |
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| 325 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' |
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| 326 | Sr -1.5307 3.2498 |
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| 327 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' |
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| 328 | Mn 0.3368 0.7283 |
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| 329 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' |
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| 330 | O 0.0106 0.0060 |
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| 331 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' |
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| 332 | |
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| 333 | _computing_data_collection ? |
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| 334 | _computing_cell_refinement ? |
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| 335 | _computing_data_reduction ? |
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| 336 | _computing_structure_solution ? |
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| 337 | _computing_structure_refinement ? |
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| 338 | _computing_molecular_graphics ? |
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| 339 | _computing_publication_material ? |
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| 340 | |
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| 341 | #======================================================================= |
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| 342 | |
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| 343 | # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS |
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| 344 | |
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| 345 | loop_ |
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| 346 | _atom_site_label |
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| 347 | _atom_site_type_symbol |
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| 348 | _atom_site_fract_x |
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| 349 | _atom_site_fract_y |
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| 350 | _atom_site_fract_z |
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| 351 | _atom_site_adp_type |
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| 352 | _atom_site_U_iso_or_equiv |
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| 353 | _atom_site_symmetry_multiplicity |
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| 354 | _atom_site_occupancy |
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| 355 | _atom_site_calc_flag |
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| 356 | _atom_site_refinement_flags |
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| 357 | _atom_site_disorder_assembly |
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| 358 | _atom_site_disorder_group |
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| 359 | Pr Pr 0 0.2506(3) 0 Uiso 0.005 8 0.5 d . . . |
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| 360 | Sr Sr 0 0.2506(3) 0 Uiso 0.005 8 0.5 d . . . |
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| 361 | Mn Mn 0.25 0 0.25 Uiso 0.005 8 1 d . . . |
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| 362 | O1 O 0.2130(2) 0 0 Uiso 0.005 8 1 d . . . |
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| 363 | O2 O 0 0 0.2884(2) Uiso 0.005 8 1 d . . . |
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| 364 | O3 O 0.25 0.25 0.25 Uiso 0.005 8 1 d . . . |
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| 365 | |
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| 366 | loop_ |
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| 367 | _atom_site_aniso_label |
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| 368 | _atom_site_aniso_type_symbol |
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| 369 | _atom_site_aniso_U_11 |
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| 370 | _atom_site_aniso_U_22 |
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| 371 | _atom_site_aniso_U_33 |
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| 372 | _atom_site_aniso_U_12 |
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| 373 | _atom_site_aniso_U_13 |
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| 374 | _atom_site_aniso_U_23 |
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| 375 | ? ? ? ? ? ? ? ? |
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| 376 | |
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| 377 | |
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| 378 | #======================================================================= |
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| 379 | |
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| 380 | # 10. MOLECULAR GEOMETRY |
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| 381 | |
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| 382 | |
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| 383 | loop_ |
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| 384 | _geom_bond_atom_site_label_1 |
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| 385 | _geom_bond_atom_site_label_2 |
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| 386 | _geom_bond_site_symmetry_1 |
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| 387 | _geom_bond_site_symmetry_2 |
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| 388 | _geom_bond_distance |
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| 389 | _geom_bond_publ_flag |
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| 390 | ? ? ? ? ? ? |
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| 391 | |
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| 392 | loop_ |
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| 393 | _geom_angle_atom_site_label_1 |
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| 394 | _geom_angle_atom_site_label_2 |
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| 395 | _geom_angle_atom_site_label_3 |
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| 396 | _geom_angle_site_symmetry_1 |
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| 397 | _geom_angle_site_symmetry_2 |
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| 398 | _geom_angle_site_symmetry_3 |
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| 399 | _geom_angle |
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| 400 | _geom_angle_publ_flag |
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| 401 | ? ? ? ? ? ? ? ? |
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| 402 | |
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| 403 | loop_ |
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| 404 | _geom_torsion_atom_site_label_1 |
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| 405 | _geom_torsion_atom_site_label_2 |
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| 406 | _geom_torsion_atom_site_label_3 |
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| 407 | _geom_torsion_atom_site_label_4 |
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| 408 | _geom_torsion_site_symmetry_1 |
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| 409 | _geom_torsion_site_symmetry_2 |
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| 410 | _geom_torsion_site_symmetry_3 |
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| 411 | _geom_torsion_site_symmetry_4 |
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| 412 | _geom_torsion |
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| 413 | _geom_torsion_publ_flag |
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| 414 | ? ? ? ? ? ? ? ? ? ? |
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| 415 | |
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| 416 | loop_ |
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| 417 | _geom_hbond_atom_site_label_D |
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| 418 | _geom_hbond_atom_site_label_H |
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| 419 | _geom_hbond_atom_site_label_A |
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| 420 | _geom_hbond_site_symmetry_D |
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| 421 | _geom_hbond_site_symmetry_H |
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| 422 | _geom_hbond_site_symmetry_A |
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| 423 | _geom_hbond_distance_DH |
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| 424 | _geom_hbond_distance_HA |
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| 425 | _geom_hbond_distance_DA |
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| 426 | _geom_hbond_angle_DHA |
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| 427 | _geom_hbond_publ_flag |
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| 428 | ? ? ? ? ? ? ? ? ? ? ? |
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| 429 | |
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| 430 | |
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| 431 | #======================================================================= |
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| 432 | |
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| 433 | # 11. STRUCTURE-FACTOR LIST |
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| 434 | |
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| 435 | loop_ |
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| 436 | _refln_index_h |
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| 437 | _refln_index_k |
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| 438 | _refln_index_l |
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| 439 | _refln_F_squared_calc |
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| 440 | _refln_F_squared_meas |
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| 441 | _refln_F_squared_sigma |
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| 442 | _refln_observed_status |
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| 443 | ? ? ? ? ? ? ? |
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| 444 | |
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| 445 | |
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