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_4322588
_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            'C92 H70 Co F24 N8 O9 P2 S4'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             'Sun Nov  5 16:07:44 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.62(2)
_cell_angle_beta                 105.73(2)
_cell_angle_gamma                96.00(2)
_cell_formula_units_Z            2
_cell_length_a                   13.502(3)
_cell_length_b                   28.031(5)
_cell_length_c                   13.464(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      29.73
_cell_volume                     4874.0(18)
_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      -0.00983
_diffrn_orient_matrix_UB_12      0.02441
_diffrn_orient_matrix_UB_13      -0.05444
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_diffrn_orient_matrix_UB_23      -0.05476
_diffrn_orient_matrix_UB_31      -0.07465
_diffrn_orient_matrix_UB_32      -0.00100
_diffrn_orient_matrix_UB_33      -0.00150
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.49
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21174
_diffrn_reflns_theta_max         27.5716
_diffrn_standards_decay_%        -0.51
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 3.906
_exptl_crystal_colour            green
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_exptl_crystal_description       plate
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0723
_refine_ls_shift/esd_max         1.3030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0826
_cod_data_source_file            ic970640b_3.cif
_cod_data_source_block           (PPh4)2[Co{S-2,6-(CF3CONH)2C6H3}4]-Et2O
_cod_original_cell_volume        4873(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C92 H70 O9 N8 F24 P2 S4 Co'
_cod_database_code               4322588