Sodium dipotassium citrate, NaK2C6H5O7.
Rammohan, Alagappa; Kaduk, James A.; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 403–406; doi:10.1107/S2056989016002966

data_2311332
_publ_section_title
;
 Sodium dipotassium citrate, NaK2C6H5O7.
;
_journal_coeditor_code           CV5503
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              403
_journal_page_last               406
_journal_paper_doi               10.1107/S2056989016002966
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na +, 2K +, C6 H5 O7 3-'
_chemical_formula_moiety         'Na +, 2(K +), C6 H5 O7 3-'
_chemical_formula_sum            'C6 H5 K2 Na O7'
_chemical_formula_weight         290.29
_chemical_name_common            'sodium dipotassium citrate'
_chemical_name_systematic
;
Sodium dipotassium 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                83.4276(17)
_cell_angle_beta                 88.991(2)
_cell_angle_gamma                84.3488(16)
_cell_formula_units_Z            2
_cell_length_a                   5.51284(12)
_cell_length_b                   7.62583(13)
_cell_length_c                   11.37121(14)
_cell_measurement_temperature    300
_cell_volume                     472.586(14)
_computing_data_collection
;
<i>DIFFRAC</i> (Bruker, 2009)
;
_computing_data_reduction
;
<i>PowDLL</i> (Kourkoumelis, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004) and
<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'
_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    2.040
_pd_block_id                     2014-04-19T10:36|RAMM090|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        100.0036
_pd_meas_2theta_range_min        4.9978
_pd_meas_number_of_points        4701
_pd_meas_scan_method             step
_pd_phase_name                   'Na K2 (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           2014-04-19T10:36:01
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    1257.26     2:   -666.506     3:    46.8166     4:    212.247
      5:   -159.806     6:    45.8742
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  27 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        0.0299
_pd_proc_ls_prof_wR_expected     0.0229
_pd_proc_ls_prof_wR_factor       0.0390
_pd_proc_number_of_points        4701
_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   1.75
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.02
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1946
_cod_data_source_file            cv5503sup1.cif
_cod_data_source_block           RAMM090_publ
_cod_original_cell_volume        472.586(11)
_cod_database_code               2311332