#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:33:41 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1100 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000004.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_2000004
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          'K +, 2Rb +, C6 H5 O7 3-, H2 O'
_chemical_formula_moiety         'K +, 2(Rb +), C6 H5 O7 3-, H2 O'
_chemical_formula_sum            'C6 H7 K1.37 O8 Rb1.63'
_chemical_formula_weight         399.97
_chemical_name_common            'potassium dirubidium citrate monohydrate'
_chemical_name_systematic
;
Potassium dirubidium 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                 98.109(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3507(5)
_cell_length_b                   11.8468(4)
_cell_length_c                   13.2275(12)
_cell_measurement_temperature    300
_cell_volume                     1140.36(14)
_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)
;
_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    2.3297
_pd_block_id                     2020-04-09T10:27|acig038|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                   'K Rb2 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           2020-04-09T10:27
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 4 terms:
    2587(5), -233(6), 10(4), -28(4),
  Background peak parameters: pos, int, sig, gam:
    10.54(5), 1.39(5)e5, 3.08(20)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) = -0.0045; 0::C(2,0,0) = 0.1825;
    0::C(2,0,2) = 0.1091;
March-Dollase correction coef. = 1.000 axis = [0, 0, 1]
;
_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
    629.894, 666.269, 773.433, -118.805, -89.875, -165.278, 167.735,
    57.322, 73.783, 1.000,
;
_pd_proc_ls_prof_R_factor        0.02377
_pd_proc_ls_prof_wR_expected     0.01768
_pd_proc_ls_prof_wR_factor       0.03225
_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   1.851
_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          0.7222
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.03232
_reflns_number_total             2017
_cod_data_source_file            hb7917sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1140.37(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000004
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 0.395(3) 0.3900(9) 0.1268(15) 0.035(5) Uiso 1.000 4
C C2 0.317(2) 0.2852(8) 0.1695(15) 0.022(8) Uiso 1.000 4
C C3 0.4170(10) 0.1747(9) 0.1508(8) 0.022 Uiso 1.000 4
C C4 0.303(2) 0.0734(8) 0.1788(14) 0.022 Uiso 1.000 4
C C5 0.348(2) -0.0379(9) 0.1324(16) 0.035 Uiso 1.000 4
C C6 0.6080(12) 0.173(2) 0.2178(11) 0.035 Uiso 1.000 4
H H7 0.32318 0.29412 0.25575 0.028 Uiso 1.000 4
H H8 0.16642 0.27663 0.13442 0.028 Uiso 1.000 4
H H9 0.32518 0.06108 0.26513 0.028 Uiso 1.000 4
H H10 0.15106 0.09267 0.15353 0.028 Uiso 1.000 4
O O11 0.280(3) 0.4464(15) 0.0661(16) 0.035 Uiso 1.000 4
O O12 0.552(3) 0.4191(15) 0.1714(16) 0.035 Uiso 1.000 4
O O13 0.229(3) -0.0728(16) 0.0599(16) 0.035 Uiso 1.000 4
O O14 0.489(3) -0.0872(13) 0.1775(16) 0.035 Uiso 1.000 4
O O15 0.606(2) 0.188(3) 0.3132(11) 0.035 Uiso 1.000 4
O O16 0.7441(14) 0.167(2) 0.1683(15) 0.035 Uiso 1.000 4
O O17 0.4399(19) 0.1676(15) 0.0464(9) 0.035 Uiso 1.000 4
H H18 0.51790 0.14150 0.01080 0.046 Uiso 1.000 4
K K19 -0.1195(9) 0.4371(6) 0.1136(6) 0.0293(13) Uiso 0.621 4
Rb Rb20 -0.1195 0.4371 0.1136 0.0293 Uiso 0.379 4
K K21 0.9951(6) 0.1642(5) 0.3815(5) 0.0293 Uiso 0.394 4
Rb Rb22 0.9951 0.1642 0.3815 0.0293 Uiso 0.606 4
K K23 0.8366(8) -0.0671(5) 0.1150(5) 0.0293 Uiso 0.356 4
Rb Rb24 0.8366 -0.0671 0.1150 0.0293 Uiso 0.644 4
O O25 0.387(4) 0.205(3) 0.456(2) 0.122(15) Uiso 1.000 4
H H26 0.34760 0.27190 0.45840 0.159 Uiso 1.000 4
H H27 0.46070 0.20620 0.41170 0.159 Uiso 1.000 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 24
H 28
K 5.482
O 32
Rb 6.518
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_555 114.5(5) yes
C2 C1 O12 1_555 1_555 1_555 114.7(5) yes
O11 C1 O12 1_555 1_555 1_555 129.2(5) yes
C1 C2 C3 1_555 1_555 1_555 115.05(18) yes
C2 C3 C4 1_555 1_555 1_555 109.49(17) yes
C2 C3 C6 1_555 1_555 1_555 109.51(17) yes
C4 C3 C6 1_555 1_555 1_555 109.52(17) yes
C2 C3 O17 1_555 1_555 1_555 109.43(17) yes
C4 C3 O17 1_555 1_555 1_555 109.41(17) yes
C6 C3 O17 1_555 1_555 1_555 109.47(17) yes
C3 C4 C5 1_555 1_555 1_555 115.04(18) yes
C4 C5 O13 1_555 1_555 1_555 115.1(5) yes
C4 C5 O14 1_555 1_555 1_555 115.1(5) yes
O13 C5 O14 1_555 1_555 1_555 129.4(4) yes
C3 C6 O15 1_555 1_555 1_555 115.3(5) yes
C3 C6 O16 1_555 1_555 1_555 114.9(5) yes
O15 C6 O16 1_555 1_555 1_555 129.5(5) yes
C1 O12 K19 1_555 1_555 1_655 134.2(17) yes
O12 K19 O25 1_455 1_555 4_565 107.0(8) yes
O11 Rb20 O12 3_565 1_555 1_455 89.6(5) yes
O11 Rb20 O14 3_565 1_555 2_555 155.8(6) yes
O12 Rb20 O14 1_455 1_555 2_555 84.7(6) yes
O11 Rb20 O25 3_565 1_555 4_565 72.9(7) yes
O12 Rb20 O25 1_455 1_555 4_565 107.0(8) yes
O14 Rb20 O25 2_555 1_555 4_565 131.2(7) yes
K19 Rb20 O25 3_565 1_555 4_565 65.7(7) yes
K21 Rb20 O25 2_555 1_555 4_565 122.7(6) yes
K21 Rb20 O25 4_465 1_555 4_565 46.7(6) yes
K23 Rb20 O25 2_555 1_555 4_565 136.0(7) yes
O12 Rb24 O13 2_645 1_555 3_655 147.2(5) yes
O12 Rb24 O14 2_645 1_555 1_555 81.4(6) yes
O13 Rb24 O14 3_655 1_555 1_555 103.4(5) 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 1.5099(18) yes
C1 O11 1_555 1_555 1.270(5) yes
C1 O12 1_555 1_555 1.267(5) yes
C2 C1 1_555 1_555 1.5099(18) yes
C2 C3 1_555 1_555 1.5403(18) yes
C3 C2 1_555 1_555 1.5403(18) yes
C3 C4 1_555 1_555 1.5402(18) yes
C3 C6 1_555 1_555 1.5508(18) yes
C3 O17 1_555 1_555 1.417(5) yes
C4 C3 1_555 1_555 1.5402(18) yes
C4 C5 1_555 1_555 1.5104(18) yes
C5 C4 1_555 1_555 1.5104(18) yes
C5 O13 1_555 1_555 1.270(5) yes
C5 O14 1_555 1_555 1.264(5) yes
C6 C3 1_555 1_555 1.5508(18) yes
C6 O15 1_555 1_555 1.277(5) yes
C6 O16 1_555 1_555 1.272(5) yes
O11 C1 1_555 1_555 1.270(5) yes
O11 K19 1_555 1_555 3.09(3) yes
O11 K19 1_555 3_565 2.855(17) yes
O11 K21 1_555 2_655 3.09(2) yes
O12 C1 1_555 1_555 1.267(5) yes
O12 K19 1_555 1_655 2.65(2) yes
O12 K21 1_555 2_655 2.995(19) yes
O12 K23 1_555 2_655 2.83(2) yes
O13 C5 1_555 1_555 1.270(5) yes
O13 K23 1_555 1_455 3.08(3) yes
O13 K23 1_555 3_655 2.83(2) yes
O14 C5 1_555 1_555 1.264(5) yes
O14 K19 1_555 2_545 2.81(2) yes
O14 K21 1_555 2_645 3.053(17) yes
O14 K23 1_555 1_555 2.81(2) yes
O15 C6 1_555 1_555 1.277(5) yes
O15 Rb20 1_555 2_545 3.12(3) yes
O15 K21 1_555 1_555 2.890(16) yes
O15 K23 1_555 2_655 3.06(3) yes
O16 C6 1_555 1_555 1.272(5) yes
O16 Rb22 1_555 1_555 3.145(17) yes
O16 K23 1_555 1_555 2.96(2) yes
O17 C3 1_555 1_555 1.417(5) yes
O17 K21 1_555 4_565 3.024(15) yes
O17 K23 1_555 3_655 2.981(16) yes
K19 O11 1_555 1_555 3.09(3) yes
K19 O11 1_555 3_565 2.855(17) yes
K19 O12 1_555 1_455 2.65(2) yes
K19 O14 1_555 2_555 2.81(2) yes
K19 O25 1_555 4_565 2.69(3) yes
Rb20 O11 1_555 1_555 3.09(2) yes
Rb20 O11 1_555 3_565 2.855(16) yes
Rb20 O12 1_555 1_455 2.65(2) yes
Rb20 O14 1_555 2_555 2.81(2) yes
Rb20 O15 1_555 2_555 3.12(3) yes
Rb20 O25 1_555 4_565 2.69(3) yes
K21 O11 1_555 2_645 3.09(2) yes
K21 O12 1_555 2_645 2.995(19) yes
K21 O14 1_555 2_655 3.053(17) yes
K21 O15 1_555 1_555 2.890(16) yes
K21 O17 1_555 4_666 3.024(15) yes
K21 O25 1_555 1_655 2.95(3) yes
Rb22 O11 1_555 2_645 3.092(19) yes
Rb22 O12 1_555 2_645 2.995(19) yes
Rb22 O14 1_555 2_655 3.053(16) yes
Rb22 O15 1_555 1_555 2.890(15) yes
Rb22 O16 1_555 1_555 3.145(17) yes
Rb22 O17 1_555 4_666 3.024(14) yes
Rb22 O25 1_555 1_655 2.95(3) yes
K23 O12 1_555 2_645 2.83(2) yes
K23 O13 1_555 1_655 3.08(3) yes
K23 O13 1_555 3_655 2.83(2) yes
K23 O14 1_555 1_555 2.81(2) yes
K23 O15 1_555 2_645 3.06(3) yes
K23 O16 1_555 1_555 2.96(2) yes
K23 O17 1_555 3_655 2.981(16) yes
Rb24 O12 1_555 2_645 2.83(2) yes
Rb24 O13 1_555 1_655 3.08(3) yes
Rb24 O13 1_555 3_655 2.83(2) yes
Rb24 O14 1_555 1_555 2.81(2) yes
Rb24 O15 1_555 2_645 3.06(3) yes
Rb24 O16 1_555 1_555 2.96(2) yes
Rb24 O17 1_555 3_655 2.981(15) yes
O25 K19 1_555 4_666 2.69(3) yes
O25 K21 1_555 1_455 2.95(3) yes
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
2076 0 0 0
2133 0 0 0
2177 0 0 0
2286 0 0 0
2309 0 0 0
2385 0 0 0
2497 0 0 0
2514 0 0 0
2569 0 0 0
2602 0 0 0
2693 0 0 0
2916 0 0 0
2929 0 0 0
2887 0 0 0
2837 0 0 0
2917 0 0 0
2985 0 0 0
2973 0 0 0
2987 0 0 0
2933 0 0 0
3000 0 0 0
2898 0 0 0
3048 0 0 0
2982 0 0 0
2933 0 0 0
2918 0 0 0
2924 0 0 0
2941 0 0 0
2886 0 0 0
2935 0 0 0
2821 0 0 0
2865 0 0 0
2878 0 0 0
2838 0 0 0
2895 0 0 0
2838 0 0 0
2883 0 0 0
3004 0 0 0
2843 0 0 0
2819 0 0 0
2791 0 0 0
2907 0 0 0
2870 0 0 0
2941 0 0 0
2872 0 0 0
2871 0 0 0
2854 0 0 0
2833 0 0 0
2886 0 0 0
2857 0 0 0
2994 0 0 0
2903 0 0 0
2890 0 0 0
2817 0 0 0
2785 0 0 0
2920 0 0 0
2918 0 0 0
2878 0 0 0
2919 0 0 0
2988 0 0 0
2983 0 0 0
2974 0 0 0
2906 0 0 0
2938 0 0 0
2799 0 0 0
2870 0 0 0
2898 0 0 0
2843 0 0 0
2880 0 0 0
2902 0 0 0
2870 0 0 0
2867 0 0 0
2986 0 0 0
2845 0 0 0
2901 0 0 0
2836 0 0 0
2896 0 0 0
2898 0 0 0
2962 0 0 0
2870 0 0 0
2936 0 0 0
2888 0 0 0
2911 0 0 0
2912 0 0 0
2836 0 0 0
2800 0 0 0
2918 0 0 0
2844 0 0 0
2810 0 0 0
2852 0 0 0
2792 0 0 0
2863 0 0 0
2828 0 0 0
2884 0 0 0
2885 0 0 0
2889 0 0 0
2869 0 0 0
2801 0 0 0
2804 0 0 0
2886 0 0 0
2887 0 0 0
2941 0 0 0
2956 0 0 0
2814 0 0 0
2818 0 0 0
2919 0 0 0
2792 0 0 0
2841 0 0 0
2783 0 0 0
2791 0 0 0
2765 0 0 0
3001 0 0 0
2832 0 0 0
2912 0 0 0
2900 0 0 0
2863 0 0 0
2828 0 0 0
2799 0 0 0
2945 0 0 0
2867 0 0 0
2914 0 0 0
2833 0 0 0
2866 0 0 0
2855 0 0 0
2788 0 0 0
2904 0 0 0
2821 0 0 0
2848 0 0 0
2893 0 0 0
2871 0 0 0
2951 0 0 0
2882 0 0 0
2906 0 0 0
2907 0 0 0
2941 0 0 0
2888 0 0 0
2868 0 0 0
2837 0 0 0
2834 0 0 0
2860 0 0 0
2816 0 0 0
2983 0 0 0
2818 0 0 0
2673 0 0 0
2885 0 0 0
2927 0 0 0
2877 0 0 0
2902 0 0 0
2898 0 0 0
2929 0 0 0
2816 0 0 0
2848 0 0 0
2844 0 0 0
2757 0 0 0
2818 0 0 0
2877 0 0 0
2873 0 0 0
2819 0 0 0
2849 0 0 0
2899 0 0 0
2813 0 0 0
2832 0 0 0
2846 0 0 0
2812 0 0 0
2816 0 0 0
2804 0 0 0
2857 0 0 0
2845 0 0 0
2779 0 0 0
2830 0 0 0
2828 0 0 0
2933 0 0 0
2872 0 0 0
2798 0 0 0
2953 0 0 0
2853 0 0 0
2863 0 0 0
2929 0 0 0
2821 0 0 0
2895 0 0 0
2778 0.0003599712 2858.08347 2859.07713
2963 0.0003374958 2857.72153 2858.73232
2880 0.0003472222 2857.3606 2858.38895
2815 0.0003552398 2857.0007 2858.04726
2835 0.0003527337 2856.64185 2857.70735
2900 0.0003448276 2856.28406 2857.3693
2855 0.0003502627 2855.92737 2857.03327
2864 0.000349162 2855.57179 2856.69941
2912 0.0003434066 2855.21734 2856.36794
2843 0.0003517411 2854.86404 2856.03919
2871 0.0003483107 2854.51192 2855.71368
2868 0.000348675 2854.16101 2855.39234
2869 0.0003485535 2853.81131 2855.0775
2865 0.0003490401 2853.46286 2854.77571
2863 0.000349284 2853.11569 2854.49471
2788 0.0003586801 2852.76981 2854.22912
2926 0.0003417635 2852.42527 2853.99711
2870 0.0003484321 2852.08207 2853.76276
2882 0.0003469813 2851.74025 2853.58293
2878 0.0003474635 2851.39984 2853.38401
2894 0.0003455425 2851.06087 2853.19232
2921 0.0003423485 2850.72337 2853.06127
2889 0.0003461405 2850.38736 2852.87491
2772 0.0003607504 2850.05288 2852.78489
2868 0.000348675 2849.71996 2852.65708
2926 0.0003417635 2849.38864 2852.56993
2939 0.0003402518 2849.05894 2852.56325
2962 0.0003376097 2848.73091 2852.52561
2914 0.0003431709 2848.40457 2852.5731
2871 0.0003483107 2848.07996 2852.71261
2964 0.0003373819 2847.75712 2852.90754
2866 0.0003489184 2847.43609 2853.22331
2850 0.0003508772 2847.1169 2853.72775
2865 0.0003490401 2846.7996 2854.51081
3063 0.0003264773 2846.48422 2855.76825
3022 0.0003309067 2846.17081 2857.64429
3040 0.0003289474 2845.8594 2858.66963
3018 0.0003313453 2845.55005 2855.94976
2971 0.000336587 2845.24279 2852.7417
2824 0.0003541076 2844.93766 2849.68531
2901 0.0003447087 2844.63473 2848.08049
2997 0.000333667 2844.33402 2847.31283
2852 0.0003506311 2844.0356 2846.81548
2775 0.0003603604 2843.7395 2846.42685
2829 0.0003534818 2843.44578 2846.09465
2931 0.0003411805 2843.15449 2845.79674
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