Novel Rubredoxin Model Tetrathiolato Iron(II) and Cobalt(II) Complexes Containing Intramolecular Single and Double NH...S Hydrogen Bonds
Taka-aki Okamura; Satoshi Takamizawa; Norikazu Ueyama; Akira Nakamura; Inorganic Chemistry 37 (1998) 18–28; doi:10.1021/ic970640b

data_4322586
_publ_contact_author
;
 Akira Nakamura
  Department of Macromolecular Science
 Graduate School 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
;
 Novel Rubredoxin Model Tetrathiolato Iron(II) and Cobalt(II) Complexes
 Containing Intramolecular Single and Double NH...S Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              18
_journal_page_last               28
_journal_paper_doi               10.1021/ic970640b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C66 H106 Fe N8 O4 S4'
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_date             'Sat Nov  4 19:31:37 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.477(5)
_cell_length_b                   14.4767
_cell_length_c                   35.221(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      20.19
_cell_volume                     7382(3)
_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    'Mithrile (C. J. Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.02216
_diffrn_orient_matrix_UB_12      -0.00809
_diffrn_orient_matrix_UB_13      -0.02669
_diffrn_orient_matrix_UB_21      0.06520
_diffrn_orient_matrix_UB_22      -0.00300
_diffrn_orient_matrix_UB_23      0.00930
_diffrn_orient_matrix_UB_31      -0.00547
_diffrn_orient_matrix_UB_32      -0.06854
_diffrn_orient_matrix_UB_33      0.00274
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
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_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 3.570
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       octahedron
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_exptl_crystal_size_max          0.300
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0757
_cod_data_source_file            ic970640b_1.cif
_cod_data_source_block           (NEt4)2[Fe(S-o-t-BuCONHC6H4)4]-2EtCN
_cod_original_cell_volume        7381(4)
_cod_original_formula_sum        'C66 H106 O4 N8 S4 Fe'
_cod_database_code               4322586