Dilithium (citrate) crystals and their relatives.
Cigler, Andrew J.; Kaduk, James A.; Acta crystallographica. Section C, Structural chemistry 74 (2018) 1160–1170; doi:10.1107/S2053229618012597

data_2311996
_publ_section_title
;
 Dilithium (citrate) crystals and their relatives.
;
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1160
_journal_page_last               1170
_journal_paper_doi               10.1107/S2053229618012597
_journal_volume                  74
_journal_year                    2018
_chemical_formula_analytical     'C6 H6 K Li O7'
_chemical_formula_moiety         'Li K H C6 H5 O7'
_chemical_formula_structural     'Li K H C6 H5 O7'
_chemical_formula_sum            'C6 H6 K Li O7'
_chemical_formula_weight         236.15
_chemical_name_common            'lithium potassium hydrogen citrate'
_chemical_name_systematic        'lithium 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_date             2017-04-21T12:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-04-21T12:56  Initial CIF as created by GSAS2CIF

2017-05-11 # Formatted by publCIF
;
_cell_angle_alpha                93.054(7)
_cell_angle_beta                 102.747(8)
_cell_angle_gamma                96.054(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2771(6)
_cell_length_b                   6.3166(6)
_cell_length_c                   10.8323(6)
_cell_measurement_temperature    300
_cell_volume                     415.28(6)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      300
_diffrn_detector                 'Si strip'
_diffrn_detector_type            Xcelerator
_diffrn_measurement_device_type  'Panalytical Empyrean'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PANalytical Empyrean'
_exptl_absorpt_coefficient_mu    0.287
_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    1.889
_pd_block_id                     2017-04-21T12:56|KADU1672|James_A._Kaduk|nccpan
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_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                   'Li K H (C6 H5 O7)'
_pd_prep_temperature             448
_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           2017-04-21T12:56:47
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  2 terms.
 Shifted Chebyshev function of 1st kind
      1:    2068.24     2:   -920.710    
;
_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.
 #1(GU)   =  186.900 #2(GV)   =    0.000 #3(GW)   =    0.100
 #4(GP)   =    0.000 #5(LX)   =    2.749 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0157 #11(H/L) =   0.0160 #12(eta) =   1.0000
 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        0.0313
_pd_proc_ls_prof_wR_expected     0.0180
_pd_proc_ls_prof_wR_factor       0.0419
_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   2.36
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_restraints     29
_refine_ls_R_Fsqd_factor         0.07603
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        0.840
_reflns_d_resolution_low         10.532
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_total             2915
_cod_data_source_file            ov3116sup6.cif
_cod_data_source_block           KADU1672_publ
_cod_original_cell_volume        415.276(28)
_cod_database_code               2311996
_publcif_datablock.id            {c2128fc3-3fdb-45db-93d6-8eabde42106f}
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n