#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:33:41 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1100 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000000.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_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 & Černý, 2002)
;
_diffrn_ambient_temperature      300
_diffrn_detector                 'Si strip'
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    2.1976
_pd_block_id                     2020-04-09T10:08|acig036|KadukJamesA.|NCCPAN
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_dist_spec/detc         240
_pd_instr_dist_src/spec          240
_pd_instr_location               '107 WSC North Central College'
_pd_meas_2theta_range_inc        0.01671
_pd_meas_2theta_range_max        49.97251
_pd_meas_2theta_range_min        1.00840
_pd_meas_scan_method             step
_pd_phase_name                   'K2 Rb C6 H5 O7'
_pd_prep_temperature             403
_pd_proc_2theta_range_inc        0.01671
_pd_proc_2theta_range_max        49.98463
_pd_proc_2theta_range_min        1.02052
_pd_proc_info_datetime           2020-04-09T10:08
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 4 terms:
    2307(6), -280(6), 22(5), -43(4),
  Background peak parameters: pos, int, sig, gam:
    10.29(6), 1.13(5)e5, 2.80(23)e4, 0.100,
;
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics correction. Order = 2 Model: cylindrical
    Orientation angles: omega = 0.00; chi = 0.00; phi = 0.00;
    Coefficients:  0::C(2,0,-2) = -0.0803; 0::C(2,0,0) = 0.1239;
    0::C(2,0,2) = 0.2546;
Simple spherical harmonic correction Order = 2
    Coefficients:  0:0:C(2,-2) = 0.0000; 0:0:C(2,0) = 0.0000;
    0:0:C(2,2) = 0.0000;
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    19.949, 12.795, 0.000, 2.075, 0.000, 0.032,
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000,
  Microstrain, "generalized" model (10^6^ * delta Q/Q)
  parameters: S400, S040, S004, S220, S202, S022, S301, S103, S121, G/L mix
    21847.124, 158.305, 5787.320, 10788.591, 22832.702, -379.772,
    23098.342, 3225.801, 2172.138, 1.000,
;
_pd_proc_ls_prof_R_factor        0.02566
_pd_proc_ls_prof_wR_expected     0.01789
_pd_proc_ls_prof_wR_factor       0.03308
_pd_proc_number_of_points        2931
_pd_spec_mounting                'Glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.884
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     70
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.2054
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.03327
_reflns_number_total             1960
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1105.56(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000000
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+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
_atom_site_symmetry_multiplicity
C C1 0.385(2) 0.3957(7) 0.1274(12) 0.033(4) Uiso 1.000 4
C C2 0.3114(18) 0.2874(6) 0.1675(13) 0.016(6) Uiso 1.000 4
C C3 0.4195(10) 0.1791(7) 0.1480(7) 0.016 Uiso 1.000 4
C C4 0.3077(19) 0.0749(7) 0.1745(12) 0.016 Uiso 1.000 4
C C5 0.358(2) -0.0357(7) 0.1277(11) 0.033 Uiso 1.000 4
C C6 0.6126(11) 0.1800(17) 0.2170(9) 0.033 Uiso 1.000 4
H H7 0.31533 0.29370 0.25488 0.021 Uiso 1.000 4
H H8 0.15997 0.27640 0.13043 0.021 Uiso 1.000 4
H H9 0.32956 0.06167 0.26187 0.021 Uiso 1.000 4
H H10 0.15318 0.09193 0.14804 0.021 Uiso 1.000 4
O O11 0.267(3) 0.4511(11) 0.0657(13) 0.033 Uiso 1.000 4
O O12 0.535(2) 0.4299(12) 0.1794(12) 0.033 Uiso 1.000 4
O O13 0.236(3) -0.0732(15) 0.0569(13) 0.033 Uiso 1.000 4
O O14 0.489(2) -0.0890(10) 0.1815(12) 0.033 Uiso 1.000 4
O O15 0.6078(18) 0.186(2) 0.3140(9) 0.033 Uiso 1.000 4
O O16 0.7512(13) 0.1662(17) 0.1688(11) 0.033 Uiso 1.000 4
O O17 0.4449(16) 0.1744(11) 0.0424(8) 0.033 Uiso 1.000 4
H H18 0.51930 0.13650 0.01110 0.043 Uiso 1.000 4
K K19 -0.1246(11) 0.4396(6) 0.1156(8) 0.0280(14) Uiso 0.928 4
Rb Rb20 -0.1246 0.4396 0.1156 0.0280 Uiso 0.072 4
K K21 0.9916(7) 0.1613(4) 0.3832(5) 0.0280 Uiso 0.645 4
Rb Rb22 0.9916 0.1613 0.3832 0.0280 Uiso 0.355 4
K K23 0.8338(8) -0.0689(4) 0.1125(4) 0.0280 Uiso 0.534 4
Rb Rb24 0.8338 -0.0689 0.1125 0.0280 Uiso 0.466 4
O O25 0.374(3) 0.2108(17) 0.4690(15) 0.080(11) Uiso 1.000 4
H H26 0.34120 0.28290 0.45890 0.104 Uiso 1.000 4
H H27 0.44720 0.20590 0.41980 0.104 Uiso 1.000 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_source
C 24 'International Tables Vol. C, Table 6.1.1.4'
H 28 'International Tables Vol. C, Table 6.1.1.4'
K 8.431 'International Tables Vol. C, Table 6.1.1.4'
O 32 'International Tables Vol. C, Table 6.1.1.4'
Rb 3.569 'International Tables Vol. C, Table 6.1.1.4'
loop_
_diffrn_radiation_wavelength
0.70932
0.71361
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 O11 1_555 1_555 1_555 114.7(5) yes
C2 C1 O12 1_555 1_555 1_555 113.9(5) yes
O11 C1 O12 1_555 1_555 1_555 128.8(5) yes
C1 C2 C3 1_555 1_555 1_555 115.7(5) yes
C2 C3 C4 1_555 1_555 1_555 109.32(17) yes
C2 C3 C6 1_555 1_555 1_555 109.59(17) yes
C4 C3 C6 1_555 1_555 1_555 109.52(17) yes
C2 C3 O17 1_555 1_555 1_555 109.46(17) yes
C4 C3 O17 1_555 1_555 1_555 109.51(17) yes
C6 C3 O17 1_555 1_555 1_555 109.43(17) yes
C3 C4 C5 1_555 1_555 1_555 115.7(5) yes
C4 C5 O13 1_555 1_555 1_555 114.5(5) yes
C4 C5 O14 1_555 1_555 1_555 114.4(5) yes
O13 C5 O14 1_555 1_555 1_555 128.3(5) yes
C3 C6 O15 1_555 1_555 1_555 115.3(4) yes
C3 C6 O16 1_555 1_555 1_555 114.9(4) yes
O15 C6 O16 1_555 1_555 1_555 129.5(5) yes
C1 O11 K19 1_555 1_555 3_565 156.8(15) yes
C1 O12 K19 1_555 1_555 1_655 126.7(14) yes
C1 O12 K23 1_555 1_555 2_655 132.9(11) yes
K19 O12 K23 1_655 1_555 2_655 96.1(6) yes
C5 O13 K23 1_555 1_555 3_655 113.6(12) yes
C5 O14 K19 1_555 1_555 2_545 128.2(8) yes
O11 K19 O12 3_565 1_555 1_455 92.3(5) yes
O11 K19 O14 3_565 1_555 2_555 159.0(6) yes
O12 K19 O14 1_455 1_555 2_555 84.9(6) yes
O11 K19 O25 3_565 1_555 4_565 74.2(5) yes
O12 K19 O25 1_455 1_555 4_565 106.8(6) yes
O14 K19 O25 2_555 1_555 4_565 126.5(6) yes
K19 K19 O25 3_565 1_555 4_565 69.1(5) yes
K21 K19 O25 2_555 1_555 4_565 123.5(5) yes
K21 K19 O25 4_465 1_555 4_565 46.3(4) yes
O11 Rb20 O12 3_565 1_555 1_455 92.3(4) yes
O11 Rb20 O14 3_565 1_555 2_555 159.0(4) yes
O12 Rb20 O14 1_455 1_555 2_555 84.9(5) yes
O11 Rb20 O25 3_565 1_555 4_565 74.2(5) yes
O12 Rb20 O25 1_455 1_555 4_565 106.8(6) yes
O14 Rb20 O25 2_555 1_555 4_565 126.5(5) yes
O12 Rb22 O15 2_645 1_555 1_555 89.0(6) yes
O12 Rb22 O17 2_645 1_555 4_666 146.8(4) yes
O15 Rb22 O17 1_555 1_555 4_666 87.1(4) yes
O12 Rb22 O25 2_645 1_555 1_655 109.1(5) yes
O15 Rb22 O25 1_555 1_555 1_655 162.0(6) yes
O17 Rb22 O25 4_666 1_555 1_655 78.0(4) yes
O12 K23 O13 2_645 1_555 3_655 142.4(5) yes
O12 Rb24 O13 2_645 1_555 3_655 142.4(4) yes
O12 Rb24 O14 2_645 1_555 1_555 82.9(5) yes
O13 Rb24 O14 3_655 1_555 1_555 104.0(4) yes
O12 Rb24 O17 2_645 1_555 3_655 142.0(4) yes
O13 Rb24 O17 3_655 1_555 3_655 71.1(4) yes
O14 Rb24 O17 1_555 1_555 3_655 68.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1_555 1_555 1.5094(19) yes
C1 O11 1_555 1_555 1.269(5) yes
C1 O12 1_555 1_555 1.263(6) yes
C2 C1 1_555 1_555 1.5094(19) yes
C2 C3 1_555 1_555 1.5398(19) yes
C3 C2 1_555 1_555 1.5398(19) yes
C3 C4 1_555 1_555 1.5398(19) yes
C3 C6 1_555 1_555 1.5501(19) yes
C3 O17 1_555 1_555 1.419(5) yes
C4 C3 1_555 1_555 1.5398(19) yes
C4 C5 1_555 1_555 1.5100(19) yes
C5 C4 1_555 1_555 1.5100(19) yes
C5 O13 1_555 1_555 1.263(5) yes
C5 O14 1_555 1_555 1.261(5) yes
C6 C3 1_555 1_555 1.5501(19) yes
C6 O15 1_555 1_555 1.273(5) yes
C6 O16 1_555 1_555 1.271(5) yes
O11 C1 1_555 1_555 1.269(5) yes
O11 K19 1_555 1_555 3.00(2) yes
O11 K19 1_555 3_565 2.763(16) yes
O11 K21 1_555 2_655 3.055(16) yes
O12 C1 1_555 1_555 1.263(6) yes
O12 K19 1_555 1_655 2.714(19) yes
O12 K21 1_555 2_655 2.852(15) yes
O12 K23 1_555 2_655 2.746(15) yes
O13 C5 1_555 1_555 1.263(5) yes
O13 K23 1_555 1_455 3.11(2) yes
O13 K23 1_555 3_655 2.766(19) yes
O14 C5 1_555 1_555 1.261(5) yes
O14 K19 1_555 2_545 2.711(18) yes
O14 K21 1_555 2_645 3.077(14) yes
O14 K23 1_555 1_555 2.784(16) yes
O15 C6 1_555 1_555 1.273(5) yes
O15 K19 1_555 2_545 3.05(3) yes
O15 K21 1_555 1_555 2.809(14) yes
O15 K23 1_555 2_655 3.07(2) yes
O16 C6 1_555 1_555 1.271(5) yes
O16 K21 1_555 1_555 3.076(16) yes
O16 K23 1_555 1_555 2.96(2) yes
O17 C3 1_555 1_555 1.419(5) yes
O17 K21 1_555 4_565 2.899(12) yes
O17 K23 1_555 3_655 2.922(14) yes
K19 O11 1_555 1_555 3.00(2) yes
K19 O11 1_555 3_565 2.763(16) yes
K19 O12 1_555 1_455 2.714(19) yes
K19 O14 1_555 2_555 2.711(18) yes
K19 O15 1_555 2_555 3.05(3) yes
Rb20 O11 1_555 1_555 3.00(2) yes
Rb20 O11 1_555 3_565 2.763(13) yes
Rb20 O12 1_555 1_455 2.714(17) yes
Rb20 O14 1_555 2_555 2.711(15) yes
Rb20 O15 1_555 2_555 3.05(2) yes
Rb20 O25 1_555 4_565 2.61(2) yes
K21 O11 1_555 2_645 3.055(16) yes
K21 O12 1_555 2_645 2.852(15) yes
K21 O14 1_555 2_655 3.077(14) yes
K21 O15 1_555 1_555 2.809(14) yes
K21 O16 1_555 1_555 3.076(16) yes
K21 O17 1_555 4_666 2.899(12) yes
K21 O25 1_555 1_655 2.89(2) yes
Rb22 O11 1_555 2_645 3.055(15) yes
Rb22 O12 1_555 2_645 2.852(14) yes
Rb22 O14 1_555 2_655 3.077(13) yes
Rb22 O15 1_555 1_555 2.809(13) yes
Rb22 O16 1_555 1_555 3.076(13) yes
Rb22 O17 1_555 4_666 2.899(11) yes
Rb22 O25 1_555 1_655 2.89(2) yes
K23 O12 1_555 2_645 2.746(15) yes
K23 O13 1_555 1_655 3.11(2) yes
K23 O13 1_555 3_655 2.766(19) yes
K23 O14 1_555 1_555 2.784(16) yes
K23 O15 1_555 2_645 3.07(2) yes
K23 O16 1_555 1_555 2.96(2) yes
K23 O17 1_555 3_655 2.922(14) yes
Rb24 O12 1_555 2_645 2.746(15) yes
Rb24 O13 1_555 1_655 3.11(2) yes
Rb24 O13 1_555 3_655 2.766(19) yes
Rb24 O14 1_555 1_555 2.784(16) yes
Rb24 O15 1_555 2_645 3.07(2) yes
Rb24 O16 1_555 1_555 2.957(18) yes
Rb24 O17 1_555 3_655 2.922(13) yes
O25 K19 1_555 4_666 2.61(2) yes
O25 K21 1_555 1_455 2.89(2) yes
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1915 0 0 0
2000 0 0 0
2119 0 0 0
2140 0 0 0
2298 0 0 0
2321 0 0 0
2351 0 0 0
2331 0 0 0
2474 0 0 0
2459 0 0 0
2731 0 0 0
2698 0 0 0
2598 0 0 0
2765 0 0 0
2702 0 0 0
2696 0 0 0
2716 0 0 0
2787 0 0 0
2755 0 0 0
2825 0 0 0
2751 0 0 0
2840 0 0 0
2839 0 0 0
2780 0 0 0
2885 0 0 0
2762 0 0 0
2739 0 0 0
2768 0 0 0
2726 0 0 0
2759 0 0 0
2726 0 0 0
2845 0 0 0
2692 0 0 0
2641 0 0 0
2814 0 0 0
2766 0 0 0
2728 0 0 0
2674 0 0 0
2650 0 0 0
2687 0 0 0
2707 0 0 0
2663 0 0 0
2675 0 0 0
2669 0 0 0
2762 0 0 0
2648 0 0 0
2886 0 0 0
2745 0 0 0
2720 0 0 0
2781 0 0 0
2767 0 0 0
2735 0 0 0
2711 0 0 0
2735 0 0 0
2868 0 0 0
2833 0 0 0
2670 0 0 0
2745 0 0 0
2757 0 0 0
2621 0 0 0
2723 0 0 0
2657 0 0 0
2660 0 0 0
2765 0 0 0
2775 0 0 0
2637 0 0 0
2589 0 0 0
2687 0 0 0
2744 0 0 0
2704 0 0 0
2662 0 0 0
2728 0 0 0
2671 0 0 0
2688 0 0 0
2724 0 0 0
2798 0 0 0
2697 0 0 0
2764 0 0 0
2620 0 0 0
2667 0 0 0
2604 0 0 0
2723 0 0 0
2772 0 0 0
2703 0 0 0
2714 0 0 0
2630 0 0 0
2721 0 0 0
2637 0 0 0
2666 0 0 0
2693 0 0 0
2726 0 0 0
2676 0 0 0
2652 0 0 0
2595 0 0 0
2645 0 0 0
2676 0 0 0
2625 0 0 0
2765 0 0 0
2795 0 0 0
2705 0 0 0
2643 0 0 0
2695 0 0 0
2800 0 0 0
2726 0 0 0
2712 0 0 0
2672 0 0 0
2766 0 0 0
2689 0 0 0
2623 0 0 0
2715 0 0 0
2719 0 0 0
2806 0 0 0
2696 0 0 0
2768 0 0 0
2753 0 0 0
2728 0 0 0
2709 0 0 0
2704 0 0 0
2788 0 0 0
2757 0 0 0
2687 0 0 0
2738 0 0 0
2844 0 0 0
2762 0 0 0
2718 0 0 0
2654 0 0 0
2723 0 0 0
2817 0 0 0
2753 0 0 0
2784 0 0 0
2674 0 0 0
2751 0 0 0
2699 0 0 0
2651 0 0 0
2712 0 0 0
2674 0 0 0
2733 0 0 0
2758 0 0 0
2707 0 0 0
2664 0 0 0
2662 0 0 0
2730 0 0 0
2693 0 0 0
2697 0 0 0
2693 0 0 0
2806 0 0 0
2691 0 0 0
2653 0 0 0
2742 0 0 0
2754 0 0 0
2685 0 0 0
2764 0 0 0
2748 0 0 0
2750 0 0 0
2772 0 0 0
2771 0 0 0
2761 0 0 0
2721 0 0 0
2740 0 0 0
2757 0 0 0
2709 0 0 0
2688 0 0 0
2618 0 0 0
2635 0 0 0
2811 0 0 0
2676 0 0 0
2586 0 0 0
2691 0 0 0
2761 0 0 0
2772 0 0 0
2666 0 0 0
2721 0 0 0
2845 0 0 0
2711 0 0 0
2825 0 0 0
2619 0 0 0
2725 0 0 0
2741 0 0 0
2767 0 0 0
2741 0 0 0
2663 0.0003755163 2651.85053 2654.81666
2737 0.0003653635 2651.317 2654.35196
2660 0.0003759398 2650.7846 2653.97429
2719 0.0003677823 2650.25336 2653.51876
2633 0.0003797949 2649.72329 2653.07013
2653 0.0003769318 2649.19441 2652.62936
2765 0.0003616637 2648.66675 2652.41834
2634 0.0003796507 2648.14031 2651.99852
2709 0.0003691399 2647.61512 2651.59155
2680 0.0003731343 2647.0912 2651.28923
2707 0.0003694126 2646.56857 2650.9186
2744 0.0003644315 2646.04725 2650.57464
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