#------------------------------------------------------------------------------ #$Date: 2023-03-26 10:30:59 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282067 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007483.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9007483 loop_ _publ_author_name 'Baur, W. H.' _publ_section_title ; On the crystal chemistry of salt hydrates. IV. The refinement of the crystal structure of MgSO4*7H2O (epsomite) Note: Mg z-coordinate altered in order to reproduce Mg-O bond lengths ; _journal_issue 11 _journal_name_full 'Acta Crystallographica' _journal_page_first 1361 _journal_page_last 1369 _journal_paper_doi 10.1107/S0365110X64003449 _journal_volume 17 _journal_year 1964 _chemical_compound_source Synthetic _chemical_formula_sum 'H14 Mg O11 S' _chemical_name_mineral Epsomite _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.868 _cell_length_b 11.996 _cell_length_c 6.857 _cell_volume 976.221 _database_code_amcsd 0009290 _exptl_crystal_density_diffrn 1.677 _cod_depositor_comments ; Z value inserted to be consistent with given formula Water oxygen renamed so they are recognized as such Miguel. ; _cod_original_formula_sum 'Mg S O11 H14' _cod_database_code 9007483 loop_ _space_group_symop_operation_xyz x,y,z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 1/2-x,-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mg 0.01213 0.01531 0.01096 0.00144 -0.00082 0.00042 S 0.01213 0.01604 0.01096 -0.00216 -0.00124 -0.00042 O1 0.04852 0.01895 0.03216 -0.01442 -0.00948 0.00000 O2 0.01284 0.04155 0.02501 0.00288 0.00124 0.00458 O3 0.02069 0.04593 0.01667 -0.01370 0.00536 -0.00667 O4 0.02283 0.02260 0.02763 0.00216 -0.00289 0.00750 O21 0.01784 0.03718 0.02096 0.01154 -0.00082 -0.00292 O22 0.01427 0.02479 0.01858 -0.00216 0.00124 -0.00667 O23 0.01998 0.03426 0.02025 -0.00072 0.00289 0.01042 O24 0.02283 0.03645 0.02644 0.01947 -0.00948 -0.01042 O25 0.02783 0.02114 0.01834 -0.00361 -0.00165 -0.00417 O26 0.02426 0.03426 0.01953 -0.00216 0.00412 0.01042 O27 0.03925 0.02552 0.02906 0.00288 0.00660 0.00292 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mg 0.42290 0.10630 0.04030 S 0.72660 0.18390 0.49050 O1 0.68530 0.07500 0.42790 O2 0.85060 0.18680 0.48210 O3 0.68840 0.20630 0.69040 O4 0.68080 0.27160 0.36050 O21 0.26550 0.17460 0.00380 O22 0.47160 0.24780 0.19920 O23 0.46910 0.17580 0.77960 O24 0.58280 0.04630 0.07730 O25 0.37610 0.96200 0.88890 O26 0.36220 0.03420 0.29070 O27 0.49160 0.43770 0.93840 H1 0.24400 0.22900 0.10500 H2 0.23400 0.20600 0.88800 H3 0.43500 0.27000 0.33000 H4 0.53300 0.24600 0.26800 H5 0.41900 0.23400 0.66400 H6 0.54900 0.18800 0.75500 H7 0.63200 0.05500 0.21200 H8 0.60000 0.98300 0.02500 H9 0.35600 0.90600 0.96100 H10 0.42800 0.94600 0.76800 H11 0.28100 0.03300 0.32000 H12 0.38500 0.00800 0.41400 H13 0.43100 0.49200 0.97500 H14 0.46500 0.37000 0.00800 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 MPOD 1000246 2 AMCSD 0009290