Crystal structure of dilithium potassium citrate, Li~2~KC~6~H~5~O~7~ determined from powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 75 (2019) 410–413; doi:10.1107/S2056989019002809

data_2242861
_publ_section_title
;
 Crystal structure of dilithium potassium citrate, Li~2~KC~6~H~5~O~7~
 determined from powder diffraction data and DFT calculations
;
_journal_coeditor_code           HB7800
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              410
_journal_page_last               413
_journal_paper_doi               10.1107/S2056989019002809
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Li2 K (C6 H5 O7)]'
_chemical_formula_moiety         'C6 H5 K Li2 O7'
_chemical_formula_structural     'Li2 K C6 H5 O7'
_chemical_formula_sum            'C6 H5 K Li2 O7'
_chemical_formula_weight         242.08
_chemical_name_common            'dilithium potassium citrate'
_chemical_name_systematic        'dilithium potassium citrate'
_space_group_IT_number           2
_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                87.637(4)
_cell_angle_beta                 80.606(4)
_cell_angle_gamma                83.109(4)
_cell_formula_units_Z            2
_cell_length_a                   6.4842(3)
_cell_length_b                   6.6833(3)
_cell_length_c                   9.8171(4)
_cell_measurement_temperature    302
_cell_volume                     416.59(3)
_computing_data_collection
;
Data Collector (PANalytical, 2011)
;
_computing_data_reduction
;
PowDLL (Kourkoumelis, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008), DIAMOND (Putz & Brandenburg,
2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_computing_structure_solution
;
<i>EXPO2014</i> (Altomare <i>et al.</i>,  2013)
;
_diffrn_ambient_temperature      302
_diffrn_detector                 'Si strip'
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_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    1.930
_pd_block_id                     2019-01-12T10:23|KADU1665|James_A._Kaduk|NCCPAN
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_dist_spec/detc         240
_pd_instr_dist_src/spec          240
_pd_meas_2theta_range_inc        0.01671
_pd_meas_2theta_range_max        49.98834
_pd_meas_2theta_range_min        1.0084
_pd_meas_number_of_points        2932
_pd_meas_scan_method             step
_pd_phase_name                   'Li2 K C6 H5 O7'
_pd_prep_temperature             423
_pd_proc_2theta_range_inc        0.01671
_pd_proc_2theta_range_max        49.98834
_pd_proc_2theta_range_min        1.0084
_pd_proc_info_datetime           2019-01-12T10:23:27
_pd_proc_info_excluded_regions
;
1-3 degrees.  The asymmetry of the low-angle peak made it hard to model.
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  1 terms.
 Shifted Chebyshev function of 1st kind
      1:    2122.50
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 3 with  19 terms
Pseudovoigt profile coefficients as parameterized in
Thompson <i>et al.</i> (1987).
Asymmetry correction of Finger <i>et al.</i> (1994).
;
_pd_proc_ls_prof_R_factor        0.0162
_pd_proc_ls_prof_wR_expected     0.0134
_pd_proc_ls_prof_wR_factor       0.0214
_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              1
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     79
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1564
_cod_data_source_file            hb7800sup1.cif
_cod_data_source_block           KADU1665_publ
_cod_original_cell_volume        416.59(2)
_cod_database_code               2242861