Sodium potassium hydrogen citrate, NaKHC6H5O7.
Rammohan, Alagappa; Kaduk, James A.; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 170–173; doi:10.1107/S2056989016000232

data_2311330
_publ_section_title
;
 Sodium potassium hydrogen citrate, NaKHC6H5O7.
;
_journal_coeditor_code           BR2256
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              170
_journal_page_last               173
_journal_paper_doi               10.1107/S2056989016000232
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'Na K (C6 H6 O7)'
_chemical_formula_structural     'Na K H C6 H5 O7'
_chemical_formula_sum            'C6 H6 K Na O7'
_chemical_formula_weight         252.19
_chemical_name_common            'Sodium potassium hydrogen citrate'
_chemical_name_systematic
;
sodium potassium hydrogen citrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                74.8964(19)
_cell_angle_beta                 76.019(2)
_cell_angle_gamma                71.4496(14)
_cell_formula_units_Z            2
_cell_length_a                   5.99933(18)
_cell_length_b                   8.2277(2)
_cell_length_c                   10.1419(3)
_cell_measurement_temperature    300
_cell_volume                     451.27(2)
_computing_data_collection
;
<i>DIFFRAC.Measurement</i> (Bruker, 2009)
;
_computing_data_reduction
;
<i>PowDLL</i> (Kourkoumelis, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004),
<i>EXPGUI</i> (Toby, 2001)
;
_computing_structure_solution
;
<i>FOX</i> (Favre-Nicolin & \<Cern\'y, 2002)
;
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_diffrn_radiation_monochromator  'Ni filter'
_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    1.8635
_pd_block_id                     2014-04-19T10:53|RAMM093|James_A._Kaduk|D2
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_dist_anal/detc         141.5
_pd_instr_dist_src/spec          141.5
_pd_instr_location
'Department of Physics, Illinois Institute of Technology'
_pd_meas_2theta_range_inc        0.02021
_pd_meas_2theta_range_max        100.0036
_pd_meas_2theta_range_min        4.9978
_pd_meas_scan_method             step
_pd_phase_name                   'Na K H (C6 H5 O7)'
_pd_prep_pressure                101
_pd_prep_temperature             393
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        99.9136
_pd_proc_2theta_range_min        4.9078
_pd_proc_info_datetime           2014-04-19T10:53:51
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    1400.27     2:   -1034.48     3:    405.201     4:   -101.434
      5:    48.9076     6:   -20.5280     7:   -17.7840     8:    47.9002
      9:   -30.1492    10:    17.3246
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  27 terms
Pseudovoigt profile coefficients as parameterized in
Thompson <i>et al.</i> (1987).
Asymmetry correction of Finger <i>et al.</i> (1994).
Microstrain broadening by Stephens (1999).
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        0.0337
_pd_proc_ls_prof_wR_expected     0.0241
_pd_proc_ls_prof_wR_factor       0.0460
_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_extinction_method     none
_refine_ls_goodness_of_fit_all   2.01
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     98
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1840
_cod_data_source_file            br2256sup1.cif
_cod_data_source_block           RAMM093_publ
_cod_original_cell_volume        451.27(3)
_cod_database_code               2311330