Flavonolate Complexes of MII (M = Mn, Fe, Co, Ni, Cu, and Zn). Structural and Functional Models for the ES (Enzyme-Substrate) Complex of Quercetin 2,3-Dioxygenase
Ying-Ji Sun; Qian-Qian Huang; Tetsuro Tano; Shinobu Itoh; Inorganic Chemistry 52 (2013) 10936–10948; doi:10.1021/ic400972k

data_4336158
_publ_section_title
;
 Flavonolate Complexes of MII (M = Mn, Fe, Co, Ni, Cu, and Zn). Structural
 and Functional Models for the ES (Enzyme-Substrate) Complex of Quercetin
 2,3-Dioxygenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10936
_journal_page_last               10948
_journal_paper_doi               10.1021/ic400972k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C36 H31 Co N3 O6 '
_chemical_formula_sum            'C36 H31 Co N3 O6'
_chemical_formula_weight         660.57
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.690(3)
_cell_length_b                   21.045(7)
_cell_length_c                   30.112(13)
_cell_measurement_reflns_used    31931
_cell_measurement_temperature    163.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6141(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_ambient_temperature      163
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            55197
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'wine red'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.1000\s(Fo^2^) + 1.0000]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic400972k_si_002_3.cif
_cod_data_source_block           '_060214'
_cod_original_cell_volume        6140(4)
_cod_original_formula_sum        'C36 H31 Co N3 O6 '
_cod_database_code               4336158