| 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
|
|---|
| 407 | _geom_torsion_atom_site_label_4
|
|---|
| 408 | _geom_torsion_site_symmetry_1
|
|---|
| 409 | _geom_torsion_site_symmetry_2
|
|---|
| 410 | _geom_torsion_site_symmetry_3
|
|---|
| 411 | _geom_torsion_site_symmetry_4
|
|---|
| 412 | _geom_torsion
|
|---|
| 413 | _geom_torsion_publ_flag
|
|---|
| 414 | ? ? ? ? ? ? ? ? ? ?
|
|---|
| 415 |
|
|---|
| 416 | loop_
|
|---|
| 417 | _geom_hbond_atom_site_label_D
|
|---|
| 418 | _geom_hbond_atom_site_label_H
|
|---|
| 419 | _geom_hbond_atom_site_label_A
|
|---|
| 420 | _geom_hbond_site_symmetry_D
|
|---|
| 421 | _geom_hbond_site_symmetry_H
|
|---|
| 422 | _geom_hbond_site_symmetry_A
|
|---|
| 423 | _geom_hbond_distance_DH
|
|---|
| 424 | _geom_hbond_distance_HA
|
|---|
| 425 | _geom_hbond_distance_DA
|
|---|
| 426 | _geom_hbond_angle_DHA
|
|---|
| 427 | _geom_hbond_publ_flag
|
|---|
| 428 | ? ? ? ? ? ? ? ? ? ? ?
|
|---|
| 429 |
|
|---|
| 430 |
|
|---|
| 431 | #=======================================================================
|
|---|
| 432 |
|
|---|
| 433 | # 11. STRUCTURE-FACTOR LIST
|
|---|
| 434 |
|
|---|
| 435 | loop_
|
|---|
| 436 | _refln_index_h
|
|---|
| 437 | _refln_index_k
|
|---|
| 438 | _refln_index_l
|
|---|
| 439 | _refln_F_squared_calc
|
|---|
| 440 | _refln_F_squared_meas
|
|---|
| 441 | _refln_F_squared_sigma
|
|---|
| 442 | _refln_observed_status
|
|---|
| 443 | ? ? ? ? ? ? ?
|
|---|
| 444 |
|
|---|
| 445 |
|
|---|
