Structure of a tripotassium pyrroloquinoline quinone salt
Nakamura, N.; Kohzuma, T.; Kuma, H.; Suzuki, S.; Acta Crystallographica Section C 49 (1993) 2093–2095; doi:10.1107/S0108270193005530

data_2001146
_publ_section_title
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 Structure of a tripotassium pyrroloquinoline quinone salt
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2093
_journal_page_last               2095
_journal_paper_doi               10.1107/S0108270193005530
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H11 K3 N2 O12'
_chemical_formula_weight         516.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 91.760(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.060(2)
_cell_length_b                   7.088(2)
_cell_length_c                   15.332(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     1853.1(6)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3364
_diffrn_reflns_theta_max         62.5
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.33
_exptl_absorpt_correction_T_max  1.333
_exptl_absorpt_correction_T_min  1.006
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      1.858
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.80
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2127
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + 0.0648|F| + 0.0002|F|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2127
_reflns_number_total             2957
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1023.cif
_cod_data_source_block           oh1023_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^F + 0.0648|F| +
0.0002|F|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^F + 0.0648|F| + 0.0002|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1853.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001146