Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.
Rammohan, Alagappa; Kaduk, James A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 92–95; doi:10.1107/S2056989016020168

data_2311348
_publ_section_title
;
 Crystal structure of dirubidium hydrogen citrate from laboratory X-ray
 powder diffraction data and DFT comparison.
;
_journal_coeditor_code           VN2120
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              92
_journal_page_last               95
_journal_paper_doi               10.1107/S2056989016020168
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '2Rb +, H C6 H5 O7 2-'
_chemical_formula_moiety         '2(Rb +), H C6 H5 O7 2-'
_chemical_formula_structural     'Rb2 H C6 H5 O7'
_chemical_formula_sum            'C6 H6 O7 Rb2'
_chemical_formula_weight         361.04
_chemical_name_common            'dirubidium hydrogen citrate'
_chemical_name_systematic        'Dirubidium hydrogen citrate'
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.9341(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.97796(17)
_cell_length_b                   15.0960(4)
_cell_length_c                   5.32067(19)
_cell_measurement_temperature    300
_cell_volume                     479.02(3)
_computing_data_collection
;
<i>DIFFRAC.Measurement</i> (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  GSAS
_computing_structure_solution
;
<i>Endeavour</i> (Putz <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_exptl_absorpt_correction_T_max  0.80324
_exptl_absorpt_correction_T_min  0.51355
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.34000        0.70000
Correction is not refined.
;
_exptl_crystal_density_diffrn    2.503
_pd_block_id                     2016-12-11T10:41|RAMM020C|James_A._Kaduk|D2
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.02021
_pd_meas_2theta_range_max        70.00603
_pd_meas_2theta_range_min        4.9978
_pd_meas_number_of_points        3217
_pd_meas_scan_method             step
_pd_phase_name                   'Rb2 H C6 H5 O7?'
_pd_prep_temperature             333
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        70.05003
_pd_proc_2theta_range_min        5.0418
_pd_proc_info_datetime           2016-12-11T10:41:50
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    3185.87     2:   -310.317     3:   -87.5319     4:    63.9418
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0100 times the peak
  Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0212
_pd_proc_ls_prof_wR_expected     0.0154
_pd_proc_ls_prof_wR_factor       0.0277
_pd_proc_number_of_points        3217
_pd_spec_mounting                'Normal sample holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              24
_pd_spec_size_equat              24
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.41
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_restraints     15
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             428
_cod_data_source_file            vn2120sup1.cif
_cod_data_source_block           RAMM020C_publ
_cod_original_cell_volume        479.02(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2311348