Structures of dipotassium rubidium citrate monohydrate, K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate, KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 76 (2020) 1566–1571; doi:10.1107/S2056989020011846

data_2243584
_publ_section_title
;
 Structures of dipotassium rubidium citrate monohydrate,
 K~2~RbC~6~H~5~O~7~(H~2~O), and potassium dirubidium citrate monohydrate,
 KRb~2~C~6~H~5~O~7~(H~2~O), from laboratory X-ray powder diffraction data
 and DFT calculations
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_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 <i>et al.</i>,  2020), <i>Materials Studio</i>
(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               2243584