#------------------------------------------------------------------------------ #$Date: 2023-05-26 09:27:16 +0300 (Fri, 26 May 2023) $ #$Revision: 284019 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000827.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_9000827 loop_ _publ_author_name 'Deganello, S.' 'Kampf, A. R.' 'Moore, P. B.' _publ_section_title ; The crystal structure of calcium oxalate trihydrate Ca(H2O)3(C2O4) ; _journal_name_full 'American Mineralogist' _journal_page_first 859 _journal_page_last 865 _journal_volume 66 _journal_year 1981 _chemical_formula_structural 'Ca (H2 O)3 (C2 O4)' _chemical_formula_sum 'C2 H12 Ca O7' _chemical_name_mineral Caoxite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.30 _cell_angle_beta 108.87 _cell_angle_gamma 89.92 _cell_formula_units_Z 2 _cell_length_a 7.145 _cell_length_b 8.600 _cell_length_c 6.099 _cell_volume 324.935 _database_code_amcsd 0000844 _exptl_crystal_density_diffrn 1.923 _cod_original_formula_sum 'Ca C2 O7 H12' _cod_database_code 9000827 _amcsd_formula_title Ca(H2O)3(C2O4) loop_ _space_group_symop_operation_xyz x,y,z -x,-y,-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 Ca 0.01100 0.00580 0.01270 0.00020 0.00500 0.00260 C1 0.01240 0.01000 0.02970 -0.00110 0.00640 0.00250 C2 0.01050 0.00820 0.01840 -0.00080 0.00370 0.00380 O1 0.01380 0.00860 0.03340 0.00010 0.00490 -0.00440 O2 0.01190 0.01060 0.03420 0.00100 0.00600 -0.00100 O3 0.02050 0.01980 0.02020 -0.01090 0.00380 0.00610 O4 0.01530 0.01010 0.01570 -0.00260 0.00580 0.00420 Wat1 0.01410 0.01380 0.01870 -0.00460 0.00080 0.00470 Wat2 0.01200 0.01160 0.03620 0.00120 -0.00080 -0.00140 Wat3 0.02060 0.01290 0.03850 0.00040 0.00220 0.00910 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol _atom_site_attached_hydrogens Ca 0.28100 0.30790 0.21610 Ca 0 C1 -0.40150 0.05010 0.10820 C 0 C2 0.42850 0.44390 -0.13310 C 0 O1 -0.41130 0.19360 0.26120 O 0 O2 0.24790 0.02250 -0.11090 O 0 O3 0.28460 0.35580 -0.14210 O 0 O4 0.46430 0.44840 -0.31980 O 0 Wat1 0.13700 0.12750 0.36080 O 0 Wat2 0.12400 -0.44390 0.36880 O 0 Wat3 0.08150 -0.24520 0.05500 O 0 H1 0.01400 0.43400 0.64600 H 0 H2 0.80300 0.34500 0.48700 H 0 H3 0.86500 0.32600 0.85300 H 0 H4 0.98900 0.10100 0.31300 H 0 H5 0.21100 0.16500 0.54000 H 0 H6 0.82300 0.13600 0.80800 H 0 _cod_depositor_comments ;It turns out that for this entry hydrogen atoms H1-H6 are already attached to water molecule oxygens Wat1-Wat3. Thus, the attached hydrogen counts for these water molecules should be 0. Thus, changing attached hydrogen counts from 2 to 0 for Wat1-Wat3 atom sites. This, unfortunately, now leads computed and declared summary formula mismatch. Need to check the the correct summary formula with the upstream data provider (AMCSD). Saulius Gra\