Model Studies of Methyl CoM Reductase: Methane Formation via CH3-S Bond Cleavage of Ni(I) Tetraazacyclic Complexes Having Intramolecular Methyl Sulfide Pendants
Jun-ichi Nishigaki; Tsuyoshi Matsumoto; Kazuyuki Tatsumi; Inorganic Chemistry 51 (2012) 5173–5187; doi:10.1021/ic300017k

data_4329069
_publ_section_title
;
 Model Studies of Methyl CoM Reductase: Methane Formation via CH3-S Bond
 Cleavage of Ni(I) Tetraazacyclic Complexes Having Intramolecular Methyl
 Sulfide Pendants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5173
_journal_page_last               5187
_journal_paper_doi               10.1021/ic300017k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H66 B F24 N4 Ni O2 S2'
_chemical_formula_sum            'C56 H66 B F24 N4 Ni O2 S2'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 107.688(5)
_cell_angle_gamma                103.838(4)
_cell_formula_units_Z            2
_cell_length_a                   13.181(5)
_cell_length_b                   13.247(5)
_cell_length_c                   20.337(7)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.10
_cell_volume                     3211(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.500
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0800P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                6791
_reflns_number_total             14650
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic300017k_si_002_07.cif
_cod_data_source_block           RRSS-[Ni(mtc)](BArF4)_Complex10b
_cod_database_code               4329069