Crystal structure and characterization of pyrroloquinoline quinone disodium trihydrate
Kazuto Ikemoto; Hitoshi Sakamoto; Masahiko Nakano; Chemistry Central Journal 6 (2012) 57–; doi:10.1186/1752-153X-6-57

data_1547192
_publ_section_title
;
 Crystal structure and characterization of pyrroloquinoline quinone
 disodium trihydrate
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              57
_journal_paper_doi               10.1186/1752-153X-6-57
_journal_volume                  6
_journal_year                    2012
_chemical_formula_moiety         'C14 H10 N2 Na2 O11'
_chemical_formula_sum            'C14 H10 N2 Na2 O11'
_chemical_formula_weight         428.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.858(5)
_cell_angle_beta                 88.015(7)
_cell_angle_gamma                82.627(6)
_cell_formula_units_Z            2
_cell_length_a                   7.60872(14)
_cell_length_b                   10.09635(18)
_cell_length_c                   11.4337(2)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.04
_cell_volume                     832.38(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9973
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.24
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     245
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0749P)^2^+1.2102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                2545
_reflns_number_total             2994
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            13065_2012_500_MOESM2_ESM.cif
_cod_data_source_block           sc0909b_a_proc
_cod_original_cell_volume        832.37(4)
_cod_database_code               1547192