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_4322587
_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 Co 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 19:36:29 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                   14.475(8)
_cell_length_b                   14.4754
_cell_length_c                   35.14(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      25.58
_cell_volume                     7363(5)
_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      0.05649
_diffrn_orient_matrix_UB_12      -0.01293
_diffrn_orient_matrix_UB_13      -0.01549
_diffrn_orient_matrix_UB_21      -0.00395
_diffrn_orient_matrix_UB_22      0.06318
_diffrn_orient_matrix_UB_23      -0.01139
_diffrn_orient_matrix_UB_31      0.03956
_diffrn_orient_matrix_UB_32      0.02476
_diffrn_orient_matrix_UB_33      0.02098
_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       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         30.0698
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 3.858
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.27181
_refine_diff_density_min         -0.24501
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           diagonal
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_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
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_refine_ls_shift/esd_max         1.9095
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0889
_cod_data_source_file            ic970640b_2.cif
_cod_data_source_block           (NEt4)2[Co(S-o-t-BuCONHC6H4)4]-2EtCN
_cod_original_cell_volume        7363(7)
_cod_original_formula_sum        'C66 H106 O4 N8 S4 Co'
_cod_database_code               4322587