Crystal structure of caesium di-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) 133–136; doi:10.1107/S2056989017000135

data_2311352
_publ_section_title
;
 Crystal structure of caesium di-hydrogen citrate from laboratory X-ray
 powder diffraction data and DFT comparison.
;
_journal_coeditor_code           VN2124
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1107/S2056989017000135
_journal_volume                  73
_journal_year                    2017
_chemical_formula_analytical     'C6 H7 Cs O7'
_chemical_formula_iupac          'Cs +, C6 H7 O7 -'
_chemical_formula_moiety         'Cs +, C6 H7 O7 -'
_chemical_formula_structural     'Cs H2 C6 H5 O7'
_chemical_formula_sum            'C6 H7 Cs O7'
_chemical_formula_weight         323.97
_chemical_name_common            'cesium dihydrogen citrate'
_chemical_name_systematic        'cesium dihydrogen citrate'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.7362(2)
_cell_length_b                   20.53510(16)
_cell_length_c                   5.1682(5)
_cell_measurement_temperature    300
_cell_volume                     927.17(9)
_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, Larson & Von Dreele, 2004)
;
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_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 3
 Surface roughness abs. correction (Suortti)
Terms =      0.0000         0.0000
Correction is not refined.
;
_exptl_crystal_density_diffrn    2.321
_pd_block_id                     2015-05-30T10:16|RAMM013|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                   'Cs (H2 C6 H5 O7)'
_pd_prep_temperature             295
_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           2015-05-30T10:16:47
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    1098.70     2:   -707.295     3:    219.700     4:   -87.7806
      5:    41.2782     6:   -44.6612
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 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   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0675
_pd_proc_ls_prof_wR_expected     0.0264
_pd_proc_ls_prof_wR_factor       0.0889
_pd_proc_number_of_points        3217
_pd_spec_mounting                'standard holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              24
_pd_spec_size_equat              24
_pd_spec_size_thick              3
_refine_ls_goodness_of_fit_all   3.43
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             476
_cod_data_source_file            vn2124sup1.cif
_cod_data_source_block           RAMM013_publ
_cod_database_code               2311352