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#$Date: 2025-07-01 13:33:41 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1100 $
#$URL: svn://localhost/testcod/cif/2/00/00/2000000.cif $
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#
# 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_2000000
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_coeditor_code HB7917
_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 '2K +, Rb +, C6 H5 O7 3-, H2 O'
_chemical_formula_moiety '2(K +), Rb +, C6 H5 O7 3-, H2 O'
_chemical_formula_sum 'C6 H7 K2.108 O8 Rb0.892'
_chemical_formula_weight 365.78
_chemical_name_common 'Dipotassium rubidium citrate monohydrate'
_chemical_name_systematic
;
Dipotassium rubidium citrate monohydrate
;
_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 'created in GSAS-II'
_cell_angle_alpha 90
_cell_angle_beta 98.334(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.2407(10)
_cell_length_b 11.8145(3)
_cell_length_c 13.062(2)
_cell_measurement_temperature 300
_cell_volume 1105.6(2)
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020), Materials Studio
(Dassault Systems, 2019), DIAMOND (Crystal Impact, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS-II (Toby & Von Dreele, 2013)
;
_computing_structure_solution
;
FOX (Favre-Nicolin & \