Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 75 (2019) 223–227; doi:10.1107/S205698901900063X

data_2242824
_publ_section_title
;
 Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium
 hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT
 comparisons
;
_journal_coeditor_code           VN2138
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              223
_journal_page_last               227
_journal_paper_doi               10.1107/S205698901900063X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cs Na (C6 H6 O7)]'
_chemical_formula_moiety         C6H6CsNaO7
_chemical_formula_structural     NaCsHC6H5O7
_chemical_formula_sum            'C6 H6 Cs Na O7'
_chemical_formula_weight         346.00
_chemical_name_common            'Sodium caesium hydrogen citrate'
_chemical_name_systematic        'Poly[(\m-hydrogen citrato)caesiumsodium]'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.014(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8913(5)
_cell_length_b                   5.5168(2)
_cell_length_c                   17.7908(8)
_cell_measurement_temperature    300
_cell_volume                     1060.96(8)
_computing_data_collection
;
<i>DIFFRAC.Measurement</i> (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008), DIAMOND (Crystal Impact,
2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_computing_structure_solution
;
<i>FOX</i> (Favre-Nicolin & \<Cern\'y, 2002)
;
_diffrn_ambient_temperature      300
_diffrn_detector                 'Si strip'
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    2.166
_pd_block_id                     2018-11-24T10:38|ACIG017|Andy_Cigler|NCCPAN
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_dist_spec/anal         240
_pd_instr_dist_src/spec          240
_pd_instr_location
'Room 109, Wentz Science Center, North Central College'
_pd_meas_2theta_range_inc        0.01671
_pd_meas_2theta_range_max        49.99084
_pd_meas_2theta_range_min        1.0109
_pd_meas_number_of_points        2932
_pd_meas_scan_method             step
_pd_phase_name                   'Na Cs H C6 H5 O7'
_pd_prep_temperature             403
_pd_proc_2theta_range_inc        0.01671
_pd_proc_2theta_range_max        49.99084
_pd_proc_2theta_range_min        1.0109
_pd_proc_info_datetime           2018-11-24T10:38:09
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    711.736     2:    51.3623     3:   -153.142
;
_pd_proc_ls_peak_cutoff          0.00500
_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 0.0050 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0449
_pd_proc_ls_prof_wR_expected     0.0256
_pd_proc_ls_prof_wR_factor       0.0587
_pd_proc_number_of_points        2932
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.3
_pd_spec_size_thick              0.3
_refine_ls_goodness_of_fit_all   2.36
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     80
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             2081
_cod_data_source_file            vn2138sup1.cif
_cod_data_source_block           ACIG017_publ
_cod_original_cell_volume        1060.96(6)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2242824