#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000827.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_sum 'C2 H12 Ca O7' _chemical_name_mineral Ca(H2O)3(C2O4) _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_length_a 7.145 _cell_length_b 8.600 _cell_length_c 6.099 _cell_volume 324.935 _exptl_crystal_density_diffrn 1.923 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_844' _[local]_cod_chemical_formula_sum_orig 'Ca C2 O7 H12' _cod_database_code 9000827 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.28100 0.30790 0.21610 C1 -0.40150 0.05010 0.10820 C2 0.42850 0.44390 -0.13310 O1 -0.41130 0.19360 0.26120 O2 0.24790 0.02250 -0.11090 O3 0.28460 0.35580 -0.14210 O4 0.46430 0.44840 -0.31980 Wat1 0.13700 0.12750 0.36080 Wat2 0.12400 -0.44390 0.36880 Wat3 0.08150 -0.24520 0.05500 H1 0.01400 0.43400 0.64600 H2 0.80300 0.34500 0.48700 H3 0.86500 0.32600 0.85300 H4 0.98900 0.10100 0.31300 H5 0.21100 0.16500 0.54000 H6 0.82300 0.13600 0.80800 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