Cytochrome P-450 Model (Porphinato)(thiolato)iron(III) Complexes with Single and Double NH...S Hydrogen Bonds at the Thiolate Site
Norikazu Ueyama; Nami Nishikawa; Yusuke Yamada; Taka-aki Okamura; Akira Nakamura; Journal of the American Chemical Society 118 (1996) 12826–12827; doi:10.1021/ja9622970

data_4117221
_publ_contact_author
;
    Akira Nakamura
 Department of Macromolecular Science
 Facalty of Science
 Osaka University
 Toyonaka, Osaka 560
 Japan
;
_publ_contact_author_email       anaka@chem.sci.osaka-u.ac.jp.
_publ_contact_author_fax         +81-6-850-5474
_publ_contact_author_phone       +81-6-850-5449
_publ_section_title
;
 Cytochrome P-450 Model (Porphinato)(thiolato)iron(III) Complexes with
 Single and Double NH...S Hydrogen Bonds at the Thiolate Site
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12826
_journal_page_last               12827
_journal_paper_doi               10.1021/ja9622970
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C47.5 H53 F3 Fe N5 O S'
_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'
_audit_creation_date             'Thu Jun 13 11:34:14 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                103.88(3)
_cell_angle_beta                 107.71(3)
_cell_angle_gamma                65.94(2)
_cell_formula_units_Z            2.00
_cell_length_a                   13.467(4)
_cell_length_b                   14.797(6)
_cell_length_c                   12.821(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.47
_cell_measurement_theta_min      20.21
_cell_volume                     2202.5(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    'DIRDIF92 (ORIENT)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.04374
_diffrn_orient_matrix_UB_12      0.07252
_diffrn_orient_matrix_UB_13      0.01796
_diffrn_orient_matrix_UB_21      -0.07117
_diffrn_orient_matrix_UB_22      -0.01343
_diffrn_orient_matrix_UB_23      -0.02966
_diffrn_orient_matrix_UB_31      0.00378
_diffrn_orient_matrix_UB_32      -0.01173
_diffrn_orient_matrix_UB_33      0.07498
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  12.32
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9625
_diffrn_reflns_theta_max         27.4955
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    44.33
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       needle
_exptl_crystal_F_000             900.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.56590
_refine_diff_density_min         -0.32930
_refine_ls_extinction_coef       6.05868
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.830
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0690
_refine_ls_shift/esd_max         1.1170
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0680
_cod_data_source_file            ja9622970_2.cif
_cod_data_source_block           Fe(OEP)(S-2-CF3CONHC6H4)-1/2toluene
_cod_original_cell_volume        2202(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C47.5 H53 N5 O F3 S Fe'
_cod_database_code               4117221