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#$Date: 2025-07-01 13:34:19 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1101 $
#$URL: svn://localhost/testcod/cif/2/00/00/2000009.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_2000009
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          'C12 H18 Ca O16'
_chemical_formula_sum            'C12 H18 Ca O16'
_chemical_formula_weight         458.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                105.2026
_cell_angle_beta                 100.6846
_cell_angle_gamma                110.7096
_cell_formula_units_Z            2
_cell_length_a                   8.3726
_cell_length_b                   10.9031
_cell_length_c                   11.0629
_cell_volume                     867.234
_cod_data_source_file            wm5577sup1.cif
_cod_data_source_block           I_DFT
_cod_original_cell_volume        867.24
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2000009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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 0.31016 0.07285 0.08749 0.02690 Uiso 1.00
C C2 0.26956 0.10747 0.21719 0.01140 Uiso 1.00
C C3 0.43277 0.17813 0.34179 0.01140 Uiso 1.00
C C4 0.38652 0.23372 0.46820 0.01140 Uiso 1.00
C C5 0.25177 0.12171 0.50135 0.02690 Uiso 1.00
C C6 0.57901 0.31142 0.34106 0.02690 Uiso 1.00
O O7 0.16469 -0.01796 -0.01141 0.02690 Uiso 1.00
O O8 0.46026 0.12456 0.07496 0.02690 Uiso 1.00
O O9 0.53090 0.39795 0.30853 0.02690 Uiso 1.00
O O10 0.74165 0.33221 0.38382 0.02690 Uiso 1.00
O O11 0.28897 0.01869 0.50683 0.02690 Uiso 1.00
O O12 0.11984 0.13979 0.52504 0.02690 Uiso 1.00
O O13 0.50583 0.07864 0.35311 0.02690 Uiso 1.00
H H14 0.19948 0.17489 0.21364 0.01480 Uiso 1.00
H H15 0.17267 0.01068 0.22038 0.01480 Uiso 1.00
H H16 0.44873 0.03225 0.41011 0.03500 Uiso 1.00
H H17 0.51107 0.28420 0.55055 0.01480 Uiso 1.00
H H18 0.33695 0.31178 0.46016 0.01480 Uiso 1.00
Ca Ca19 0.88141 0.19783 0.46615 0.01810 Uiso 1.00
O O20 0.54811 0.14774 0.85153 0.03720 Uiso 1.00
C C21 0.89574 0.61406 0.72810 0.02690 Uiso 1.00
C C22 1.05088 0.60366 0.81326 0.01140 Uiso 1.00
C C23 1.05835 0.45929 0.76591 0.01140 Uiso 1.00
C C24 1.22583 0.46859 0.86206 0.01140 Uiso 1.00
C C25 1.24934 0.33401 0.83148 0.02690 Uiso 1.00
C C26 0.88489 0.34266 0.76154 0.02690 Uiso 1.00
O O27 0.91283 0.67660 0.65013 0.02690 Uiso 1.00
O O28 0.74438 0.55486 0.75249 0.02690 Uiso 1.00
O O29 0.77908 0.24851 0.65899 0.02690 Uiso 1.00
O O30 0.85938 0.35541 0.87736 0.02690 Uiso 1.00
O O31 1.41952 0.35627 0.84442 0.02690 Uiso 1.00
O O32 1.12639 0.21838 0.80356 0.02690 Uiso 1.00
O O33 1.06496 0.42342 0.63541 0.02690 Uiso 1.00
H H34 1.17517 0.68282 0.81372 0.01480 Uiso 1.00
H H35 1.03899 0.62482 0.91229 0.01480 Uiso 1.00
H H36 1.14234 0.50804 0.61969 0.03500 Uiso 1.00
H H37 1.34467 0.55122 0.85978 0.01480 Uiso 1.00
H H38 1.21569 0.49440 0.96204 0.01480 Uiso 1.00
O O39 0.81696 0.02002 0.25093 0.04720 Uiso 1.00
H H40 0.18537 -0.02945 -0.09914 0.04120 Uiso 1.00
H H41 0.68916 -0.03767 0.23211 0.06630 Uiso 1.00
H H42 0.86902 -0.04787 0.25331 0.06630 Uiso 1.00
H H43 1.43590 0.26928 0.83176 0.04120 Uiso 1.00
H H44 0.74472 0.27820 0.86966 0.04120 Uiso 1.00
H H45 0.53070 0.12674 0.93125 0.04410 Uiso 1.00
H H46 0.35770 0.42024 0.28145 0.04120 Uiso 1.00
H H47 0.54619 0.06538 0.78398 0.04410 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.518 n
C1 O7 . 1.321 n
C1 O8 . 1.233 n
C2 C3 . 1.537 n
C2 H14 . 1.094 n
C2 H15 . 1.094 n
C3 C4 . 1.548 n
C3 C6 . 1.537 n
C3 O13 . 1.442 n
C4 C5 . 1.521 n
C4 H17 . 1.095 n
C4 H18 . 1.086 n
C5 O11 . 1.280 n
C5 O12 . 1.250 n
C6 O9 . 1.255 n
C6 O10 . 1.271 n
O7 H40 . 1.001 n
O11 Ca19 2_656 2.417 n
O12 Ca19 1_455 2.332 n
O13 H16 . 0.995 n
Ca19 O12 1_655 2.332 y
Ca19 O33 . 2.400 y
Ca19 O11 2_656 2.417 y
Ca19 O10 . 2.421 y
Ca19 O29 . 2.446 y
Ca19 O39 . 2.466 y
Ca19 O27 2_766 2.564 y
Ca19 O13 . 2.818 y
O20 H45 . 0.991 n
O20 H47 . 0.999 n
C21 C22 . 1.515 n
C21 O27 . 1.231 n
C21 O28 . 1.317 n
C22 C23 . 1.551 n
C22 H34 . 1.090 n
C22 H35 . 1.090 n
C23 C24 . 1.548 n
C23 C26 . 1.538 n
C23 O33 . 1.410 n
C24 C25 . 1.508 n
C24 H37 . 1.091 n
C24 H38 . 1.095 n
C25 O31 . 1.331 n
C25 O32 . 1.227 n
C26 O29 . 1.224 n
C26 O30 . 1.317 n
O27 Ca19 2_766 2.564 n
O28 H46 2_666 1.022 n
O30 H44 . 0.999 n
O31 H43 . 0.984 n
O33 H36 . 1.002 n
O39 H41 . 0.978 n
O39 H42 . 0.986 n
H46 O28 2_666 1.022 n
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
O28 H46 O9 2_666 . . 1.022 1.542 2.545 165.8
O20 H47 O13 . . 2_656 0.999 1.726 2.706 166.0
O7 H40 O39 . . 2_655 1.001 1.706 2.677 162.4
O33 H36 O10 . . 2_766 1.002 1.683 2.672 168.4
O30 H44 O20 . . . 0.999 1.687 2.685 178.1
O13 H16 O11 . . . 0.995 1.852 2.739 146.8
O20 H45 O8 . . 1_556 0.991 1.798 2.754 161.0
O39 H41 O20 . . 2_656 0.978 1.815 2.765 163.2
O39 H42 O32 . . 2_756 0.986 1.816 2.739 154.3
O31 H43 O20 . . 1_655 0.984 1.816 2.851 159.6