| 1 | # GSAS-II publication template file |
|---|
| 2 | |
|---|
| 3 | data_Publication_Template |
|---|
| 4 | #============================================================================= |
|---|
| 5 | # this information describes the project, paper etc. for the CIF # |
|---|
| 6 | # Acta Cryst. Section C papers and editorial correspondence is generated # |
|---|
| 7 | # from the information in this section # |
|---|
| 8 | # # |
|---|
| 9 | # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # |
|---|
| 10 | # Version 14 December 1998 # |
|---|
| 11 | #============================================================================= |
|---|
| 12 | # 1. SUBMISSION DETAILS |
|---|
| 13 | |
|---|
| 14 | _publ_contact_author_name ? # Name of author for correspondence |
|---|
| 15 | _publ_contact_author_address # Address of author for correspondence |
|---|
| 16 | ; ? |
|---|
| 17 | ; |
|---|
| 18 | _publ_contact_author_email ? |
|---|
| 19 | _publ_contact_author_fax ? |
|---|
| 20 | _publ_contact_author_phone ? |
|---|
| 21 | |
|---|
| 22 | _publ_contact_letter |
|---|
| 23 | ; ? |
|---|
| 24 | ; |
|---|
| 25 | |
|---|
| 26 | _publ_requested_journal ? |
|---|
| 27 | _publ_requested_coeditor_name ? |
|---|
| 28 | _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO |
|---|
| 29 | |
|---|
| 30 | #============================================================================== |
|---|
| 31 | |
|---|
| 32 | # 2. PROCESSING SUMMARY (IUCr Office Use Only) |
|---|
| 33 | |
|---|
| 34 | _journal_data_validation_number ? |
|---|
| 35 | |
|---|
| 36 | _journal_date_recd_electronic ? |
|---|
| 37 | _journal_date_to_coeditor ? |
|---|
| 38 | _journal_date_from_coeditor ? |
|---|
| 39 | _journal_date_accepted ? |
|---|
| 40 | _journal_date_printers_first ? |
|---|
| 41 | _journal_date_printers_final ? |
|---|
| 42 | _journal_date_proofs_out ? |
|---|
| 43 | _journal_date_proofs_in ? |
|---|
| 44 | _journal_coeditor_name ? |
|---|
| 45 | _journal_coeditor_code ? |
|---|
| 46 | _journal_coeditor_notes |
|---|
| 47 | ; ? |
|---|
| 48 | ; |
|---|
| 49 | _journal_techeditor_code ? |
|---|
| 50 | _journal_techeditor_notes |
|---|
| 51 | ; ? |
|---|
| 52 | ; |
|---|
| 53 | _journal_coden_ASTM ? |
|---|
| 54 | _journal_name_full ? |
|---|
| 55 | _journal_year ? |
|---|
| 56 | _journal_volume ? |
|---|
| 57 | _journal_issue ? |
|---|
| 58 | _journal_page_first ? |
|---|
| 59 | _journal_page_last ? |
|---|
| 60 | _journal_paper_category ? |
|---|
| 61 | _journal_suppl_publ_number ? |
|---|
| 62 | _journal_suppl_publ_pages ? |
|---|
| 63 | |
|---|
| 64 | #============================================================================== |
|---|
| 65 | |
|---|
| 66 | # 3. TITLE AND AUTHOR LIST |
|---|
| 67 | |
|---|
| 68 | _publ_section_title |
|---|
| 69 | ; ? |
|---|
| 70 | ; |
|---|
| 71 | _publ_section_title_footnote |
|---|
| 72 | ; ? |
|---|
| 73 | ; |
|---|
| 74 | |
|---|
| 75 | # The loop structure below should contain the names and addresses of all |
|---|
| 76 | # authors, in the required order of publication. Repeat as necessary. |
|---|
| 77 | |
|---|
| 78 | loop_ |
|---|
| 79 | _publ_author_name |
|---|
| 80 | _publ_author_footnote |
|---|
| 81 | _publ_author_address |
|---|
| 82 | ? #<--'Last name, first name' |
|---|
| 83 | ; ? |
|---|
| 84 | ; |
|---|
| 85 | ; ? |
|---|
| 86 | ; |
|---|
| 87 | |
|---|
| 88 | #============================================================================== |
|---|
| 89 | |
|---|
| 90 | # 4. TEXT |
|---|
| 91 | |
|---|
| 92 | _publ_section_synopsis |
|---|
| 93 | ; ? |
|---|
| 94 | ; |
|---|
| 95 | _publ_section_abstract |
|---|
| 96 | ; ? |
|---|
| 97 | ; |
|---|
| 98 | _publ_section_comment |
|---|
| 99 | ; ? |
|---|
| 100 | ; |
|---|
| 101 | _publ_section_exptl_prep # Details of the preparation of the sample(s) |
|---|
| 102 | # should be given here. |
|---|
| 103 | ; ? |
|---|
| 104 | ; |
|---|
| 105 | _publ_section_exptl_refinement |
|---|
| 106 | ; ? |
|---|
| 107 | ; |
|---|
| 108 | _publ_section_references |
|---|
| 109 | ; ? |
|---|
| 110 | ; |
|---|
| 111 | _publ_section_figure_captions |
|---|
| 112 | ; ? |
|---|
| 113 | ; |
|---|
| 114 | _publ_section_acknowledgements |
|---|
| 115 | ; ? |
|---|
| 116 | ; |
|---|
| 117 | |
|---|
| 118 | #============================================================================= |
|---|
| 119 | # 5. OVERALL REFINEMENT & COMPUTING DETAILS |
|---|
| 120 | |
|---|
| 121 | _refine_special_details |
|---|
| 122 | ; ? |
|---|
| 123 | ; |
|---|
| 124 | _pd_proc_ls_special_details |
|---|
| 125 | ; ? |
|---|
| 126 | ; |
|---|
| 127 | |
|---|
| 128 | # The following items are used to identify the programs used. |
|---|
| 129 | _computing_molecular_graphics ? |
|---|
| 130 | _computing_publication_material ? |
|---|
| 131 | |
|---|
| 132 | _refine_ls_weighting_scheme ? |
|---|
| 133 | _refine_ls_weighting_details ? |
|---|
| 134 | _refine_ls_hydrogen_treatment ? |
|---|
| 135 | _refine_ls_extinction_method ? |
|---|
| 136 | _refine_ls_extinction_coef ? |
|---|
| 137 | _refine_ls_number_constraints ? |
|---|
| 138 | |
|---|
| 139 | _refine_ls_restrained_S_all ? |
|---|
| 140 | _refine_ls_restrained_S_obs ? |
|---|
| 141 | |
|---|
| 142 | #============================================================================== |
|---|
| 143 | # 6. SAMPLE PREPARATION DATA |
|---|
| 144 | |
|---|
| 145 | # (In the unusual case where multiple samples are used in a single |
|---|
| 146 | # Rietveld study, this information should be moved into the phase |
|---|
| 147 | # blocks) |
|---|
| 148 | |
|---|
| 149 | # The following three fields describe the preparation of the material. |
|---|
| 150 | # The cooling rate is in K/min. The pressure at which the sample was |
|---|
| 151 | # prepared is in kPa. The temperature of preparation is in K. |
|---|
| 152 | |
|---|
| 153 | _pd_prep_cool_rate ? |
|---|
| 154 | _pd_prep_pressure ? |
|---|
| 155 | _pd_prep_temperature ? |
|---|
| 156 | |
|---|
| 157 | _pd_char_colour ? # use ICDD colour descriptions |
|---|
