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_4117220
_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 19 11:34:14 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.82(2)
_cell_angle_beta                 101.77(2)
_cell_angle_gamma                100.65(2)
_cell_formula_units_Z            2.00
_cell_length_a                   13.304(4)
_cell_length_b                   20.151(5)
_cell_length_c                   9.201(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      20.17
_cell_volume                     2369.8(11)
_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      0.03579
_diffrn_orient_matrix_UB_12      -0.06954
_diffrn_orient_matrix_UB_13      0.00189
_diffrn_orient_matrix_UB_21      -0.03956
_diffrn_orient_matrix_UB_22      -0.03136
_diffrn_orient_matrix_UB_23      -0.03010
_diffrn_orient_matrix_UB_31      0.01684
_diffrn_orient_matrix_UB_32      -0.02056
_diffrn_orient_matrix_UB_33      -0.10796
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  7.1
_diffrn_reflns_number            8725
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    43.1
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.810
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0630
_refine_ls_shift/esd_max         1.54
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0690
_cod_data_source_file            ja9622970_1.cif
_cod_data_source_block           Fe(OEP){S-2,6-(CF3CONH)2C6H3}-1/2toluene
_cod_depositor_comments
;
 Changing the _atom_site_label data item values to match the ones in
 related data items (e. g. _atom_site_aniso_label) and correcting typos
 in the _geom_angle_atom_site_label_* data item values.

 Antanas Vaitkus,
 2017-01-05

The following conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 121 times.

Antanas Vaitkus, 2014-02-17 
;
_cod_original_cell_volume        2369(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C47.5 H53 N5 O F3 S Fe'
_cod_database_code               4117220