Trigonal-Bipyramidal Geometry Induced by an External Water Ligand in a Sterically Hindered Iron Salen Complex, Related to the Active Site of Protocatechuate 3,4-Dioxygenase
Kurahashi, Takuya; Oda, Kenji; Sugimoto, Manabu; Ogura, Takashi; Fujii, Hiroshi; Inorganic Chemistry 45 (2006) 7709–7721; doi:10.1021/ic060650p

data_4332662
_publ_section_title
;
 Trigonal-Bipyramidal Geometry Induced by an External Water Ligand in a
 Sterically Hindered Iron Salen Complex, Related to the Active Site of
 Protocatechuate 3,4-Dioxygenase
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7709
_journal_page_last               7721
_journal_paper_doi               10.1021/ic060650p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C72 H79 Fe N2 O3, 2.4(C2 H5 O)'
_chemical_formula_sum            'C76.8 H91 Fe N2 O5.4'
_chemical_formula_weight         1184.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.238(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.827(6)
_cell_length_b                   24.686(9)
_cell_length_c                   16.909(6)
_cell_measurement_temperature    296.2
_cell_volume                     6995(4)
_computing_cell_refinement       P
_computing_data_collection       P
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.7904
_diffrn_measured_fraction_theta_max 0.7904
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41982
_diffrn_reflns_theta_full        29.88
_diffrn_reflns_theta_max         29.88
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.77
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.952
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12282
_refine_ls_R_factor_gt           0.1130
_refine_ls_shift/su_max          3.2369
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                6427
_reflns_number_total             15953
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060650psup1.cif
_cod_data_source_block           MMSOEt
_cod_original_cell_volume        6730.0(9)
_cod_original_formula_sum        'C76.8 H91 Fe N2 O5.4 '
_cod_database_code               4332662