Structure of dipotassium hydrogen citrate
Zacharias, D. E.; Glusker, J. P.; Acta Crystallographica Section C 49 (1993) 1730–1732; doi:10.1107/S0108270193001477

data_2001282
_publ_section_title
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 Structure of dipotassium hydrogen citrate
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1730
_journal_page_last               1732
_journal_paper_doi               10.1107/S0108270193001477
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C6 H6 O7 2-,2K +'
_chemical_formula_sum            'C6 H6 K2 O7'
_chemical_formula_weight         268.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.090(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.757(2)
_cell_length_b                   9.650(2)
_cell_length_c                   18.918(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      11.2
_cell_volume                     1963.8(6)
_diffrn_measurement_device       'Siemens-Nicolet P3m'
_diffrn_measurement_method
'Variable \w scans of rate 8.37-58.6\% min^-1^'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7435
_diffrn_reflns_theta_max         42.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 92
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     160
_refine_ls_number_reflns         5794
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         '0.01 for K,O,C; = 0.03 for H'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;[\s^2^(F)]^-1^; \s(F) = (F/2)[\s^2^(I)/(I)^2^ + \d^2^]^1/2^,
\d = 0.022 (instrumental uncertainty)
;
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          5794
_reflns_number_total             7076
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            cr1033.cif
_cod_data_source_block           cr1033_structure_1_of_1
_cod_depositor_comments
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 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    0.5-x,y-0.5,0.5-z
 2) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x,-y,-z

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20
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_cod_original_cell_volume        1963.8(7)
_cod_database_code               2001282