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_4322589
_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            'C82 H64 Co F18 N6 O7 P2 S3'
_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             'Sun Nov  5 13:44:17 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                100.48(3)
_cell_angle_beta                 119.64(2)
_cell_angle_gamma                94.33(3)
_cell_formula_units_Z            2
_cell_length_a                   13.782(5)
_cell_length_b                   26.120(7)
_cell_length_c                   13.756(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      8.68
_cell_volume                     4152(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      -0.00712
_diffrn_orient_matrix_UB_12      -0.03941
_diffrn_orient_matrix_UB_13      -0.01984
_diffrn_orient_matrix_UB_21      0.04247
_diffrn_orient_matrix_UB_22      0.00346
_diffrn_orient_matrix_UB_23      -0.04076
_diffrn_orient_matrix_UB_31      0.07339
_diffrn_orient_matrix_UB_32      0.00308
_diffrn_orient_matrix_UB_33      0.07361
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.03
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            19959
_diffrn_reflns_theta_max         27.5595
_diffrn_standards_decay_%        0.52
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 4.093
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             1842.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.95841
_refine_diff_density_min         -0.54515
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.652
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           diagonal
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         8242
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0789
_refine_ls_shift/esd_max         4.9948
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0829
_cod_data_source_file            ic970640b_4.cif
_cod_data_source_block
(PPh4)2[Co{S-2,6-(CF3CONH)2C6H3}2(S-2-CF3CONH-6-CF3CONC6H3)]-Et2O
_cod_original_cell_volume        4152(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C82 H64 O7 N6 F18 P2 S3 Co'
_cod_database_code               4322589