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#$Date: 2025-07-01 13:34:19 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1101 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000010
loop_
_publ_author_name
'Kaduk, James A.'
_publ_section_title
;
 Crystal structure of aqua(citric acid)(hydrogen citrato)calcium
 monohydrate, [Ca(HC6H5O7)(H3C6H5O7)(H2O)]·H2O, from synchrotron
 X-ray powder data, and DFT-optimized crystal structure of existing
 calcium hydrogen citrate trihydrate, [Ca(HC6H5O7)(H2O)3]
;
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1689
_journal_page_last               1693
_journal_paper_doi               10.1107/S2056989020012864
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ca (C6 H6 O7) (H2 O)3]'
_chemical_formula_sum            'C6 H12 Ca O10'
_chemical_formula_weight         284.2
_chemical_name_systematic
;
Calcium hydrogen citrate trihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.7700
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7955
_cell_length_b                   5.5891
_cell_length_c                   23.8176
_cell_volume                     1045.358
_cod_data_source_file            wm5577sup1.cif
_cod_data_source_block           CAHCIT_DFT
_cod_original_cell_volume        1045.35
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2000010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C C1 0.76524 0.05348 0.37245 0.01640 Uiso 1.00
C C2 0.95140 0.08798 0.41838 0.01460 Uiso 1.00
C C3 0.03847 0.27647 0.39546 0.01420 Uiso 1.00
C C4 0.04728 0.18511 0.33591 0.01370 Uiso 1.00
C C5 0.22520 0.32338 0.44588 0.01720 Uiso 1.00
C C6 0.23352 0.46010 0.50207 0.01570 Uiso 1.00
O O7 0.27344 0.46657 0.18178 0.02140 Uiso 1.00
O O8 0.65243 0.11625 0.38870 0.02060 Uiso 1.00
O O9 0.94176 0.49387 0.37832 0.01870 Uiso 1.00
O O10 0.09279 -0.02877 0.33519 0.01850 Uiso 1.00
O O11 0.01008 0.32908 0.29062 0.01980 Uiso 1.00
O O12 0.17785 0.12176 0.03732 0.02810 Uiso 1.00
O O13 0.69827 0.32564 0.49124 0.02930 Uiso 1.00
O O14 0.36036 0.36647 0.31711 0.02640 Uiso 1.00
O O15 0.58350 0.25887 0.10989 0.03520 Uiso 1.00
O O16 0.62980 0.41541 0.24756 0.02480 Uiso 1.00
Ca Ca17 0.14260 0.19608 0.22556 0.01080 Uiso 1.00
H H18 0.03696 0.85761 0.53607 0.02070 Uiso 1.00
H H19 -0.01870 0.08077 0.57649 0.02070 Uiso 1.00
H H20 0.10289 0.46976 0.59127 0.02070 Uiso 1.00
H H21 0.71042 0.84819 0.53720 0.02070 Uiso 1.00
H H22 0.70600 0.57636 0.57478 0.02070 Uiso 1.00
H H23 0.30870 0.75353 0.54836 0.03810 Uiso 1.00
H H24 0.53176 0.71932 0.66252 0.03330 Uiso 1.00
H H25 0.62196 0.47982 0.65997 0.03330 Uiso 1.00
H H26 0.50523 0.07373 0.72512 0.03330 Uiso 1.00
H H27 0.65711 0.24461 0.76515 0.03330 Uiso 1.00
H H28 0.30452 0.83594 0.37404 0.04570 Uiso 1.00
H H29 0.51280 0.12685 0.61841 0.04570 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.517
C1 O7 2_645 1.274
C1 O8 . 1.266
C2 C3 1_655 1.540
C2 H18 3_666 1.086
C2 H19 3_656 1.091
C3 C2 1_455 1.540
C3 C4 . 1.542
C3 C5 . 1.559
C3 O9 1_455 1.433
C4 O10 . 1.263
C4 O11 . 1.265
C5 C6 . 1.514
C5 H21 3_666 1.094
C5 H22 3_666 1.091
C6 O12 4 1.235
C6 O13 3_666 1.317
O7 C1 2_655 1.274
O9 C3 1_655 1.433
O9 H20 3_666 0.988
O12 C6 4_554 1.235
O13 C6 3_666 1.317
O13 H23 3_666 1.018
O14 H24 3_666 0.975
O14 H25 3_666 0.992
O15 H28 2_645 0.981
O15 H29 4_554 0.974
O16 H26 4_554 0.981
O16 H27 4_554 0.971
H18 C2 3_666 1.086
H19 C2 3_656 1.091
H20 O9 3_666 0.988
H21 C5 3_666 1.094
H22 C5 3_666 1.091
H23 O13 3_666 1.018
H24 O14 3_666 0.975
H25 O14 3_666 0.992
H26 O16 4 0.981
H27 O16 4 0.971
H28 O15 2_655 0.981
H29 O15 4 0.974
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O15 H29 O8 4 . 3_656 0.974 1.940 2.891 164.6
O15 H28 O10 2_655 . 1_565 0.979 1.831 2.806 173.5
O16 H27 O7 4 . 3_666 0.971 1.970 2.926 167.6
O16 H26 O7 4 . 4 0.981 1.838 2.817 176.3
O14 H25 O15 3_666 . 4 0.992 1.719 2.702 170.9
O14 H24 O8 3_666 . 3_666 0.975 1.782 2.742 167.1
O13 H23 O8 3_666 . 3_666 1.018 1.560 2.571 171.4
O9 H20 O12 3_666 . 4 0.988 1.764 2.749 174.9
