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#$Date: 2025-07-01 13:33:41 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1100 $
#$URL: svn://localhost/testcod/cif/2/00/00/2000003.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_2000003
loop_
_publ_author_name
'Cigler, Andrew J.'
'Kaduk, James A.'
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate, K2RbC6H5O7(H2O),
 and potassium dirubidium citrate monohydrate, KRb2C6H5O7(H2O), from
 laboratory X-ray powder diffraction data and DFT calculations
;
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1566
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989020011846
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 K2 O8 Rb'
_chemical_formula_sum            'C6 H7 K2 O8 Rb'
_chemical_formula_weight         370.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.3340
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.24070
_cell_length_b                   11.81851
_cell_length_c                   13.06177
_cell_volume                     1105.948
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           I_21_DFT
_cod_original_cell_volume        1105.95
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C6 H7 K2 O8 Rb1'
_cod_database_code               2000003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-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 0.382779 0.395000 0.126384 0.03300 Uiso 1.00
C C2 0.303121 0.285782 0.163456 0.01600 Uiso 1.00
C C3 0.416131 0.178071 0.152587 0.01600 Uiso 1.00
C C4 0.292970 0.079198 0.180960 0.01600 Uiso 1.00
C C5 0.340745 -0.036619 0.141034 0.03300 Uiso 1.00
C C6 0.608466 0.175258 0.222408 0.03300 Uiso 1.00
H H7 0.283206 0.295370 0.244113 0.02100 Uiso 1.00
H H8 0.166028 0.272600 0.118520 0.02100 Uiso 1.00
H H9 0.302026 0.076170 0.264923 0.02100 Uiso 1.00
H H10 0.149042 0.098595 0.149226 0.02100 Uiso 1.00
O O11 0.276815 0.453687 0.061403 0.03300 Uiso 1.00
O O12 0.547206 0.422937 0.164156 0.03300 Uiso 1.00
O O13 0.230533 -0.074038 0.063533 0.03300 Uiso 1.00
O O14 0.479179 -0.089554 0.186680 0.03300 Uiso 1.00
O O15 0.609842 0.181247 0.319718 0.03300 Uiso 1.00
O O16 0.750451 0.162898 0.178807 0.03300 Uiso 1.00
O O17 0.446845 0.169433 0.046354 0.03300 Uiso 1.00
H H18 0.579348 0.151603 0.047775 0.04300 Uiso 1.00
K K19 -0.112854 0.436953 0.108689 0.02800 Uiso 1.00
K K20 -0.012954 0.157061 0.389284 0.02800 Uiso 1.00
Rb Rb21 0.837466 -0.072521 0.114962 0.02800 Uiso 1.00
O O25 0.361121 0.209555 0.452481 0.08000 Uiso 1.00
H H26 0.324995 0.290235 0.450230 0.10400 Uiso 1.00
H H27 0.446472 0.197835 0.401325 0.10400 Uiso 1.00
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O17 H18 O16 . 0.98 1.97 2.594 120
O17 H18 O13 3_655 0.98 2.33 3.124 138
O25 H26 O13 2_555 0.99 1.66 2.643 175
O25 H27 O15 . 0.98 1.71 2.696 175