Structure of a citrate double salt: potassium dihydrogen citrate‒lithium potassium hydrogen citrate monohydrate
Zacharias, D. E.; Glusker, J. P.; Acta Crystallographica Section C 49 (1993) 1727–1730; doi:10.1107/S0108270193002112

data_2001281
_publ_section_title
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 Structure of a citrate double salt: potassium dihydrogen
 citrate--lithium potassium hydrogen citrate monohydrate
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1727
_journal_page_last               1730
_journal_paper_doi               10.1107/S0108270193002112
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C6 H7 K1 O7,C6 H6 K1 Li1 O7,H2 O1'
_chemical_formula_sum            'C12 H15 K2 Li O15'
_chemical_formula_weight         484.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                89.79(2)
_cell_angle_beta                 94.36(2)
_cell_angle_gamma                104.20(2)
_cell_formula_units_Z            2
_cell_length_a                   11.343(3)
_cell_length_b                   13.078(3)
_cell_length_c                   6.2720(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      6.5
_cell_volume                     899.3(4)
_diffrn_measurement_device       'Siemens-Nicolet P3m'
_diffrn_measurement_method       'variable \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4504
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 92
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_description       'Irregularly shaped'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.68
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3657
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.49
_reflns_number_observed          3657
_reflns_number_total             3657
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            cr1032.cif
_cod_data_source_block           cr1032a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)]^-1^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = [\s^2^(F)]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C12 H15 K2 Li1 O15'
_cod_database_code               2001281