Coordination of Methyl Coenzyme M and Coenzyme M at Divalent and Trivalent Nickel Cyclams: Model Studies of Methyl Coenzyme M Reductase Active Site
Jun-ichi Nishigaki; Tsuyoshi Matsumoto; Kazuyuki Tatsumi; Inorganic Chemistry 51 (2012) 3690–3697; doi:10.1021/ic202686x

data_4328673
_publ_contact_author_email       i45100a@nucc.cc.nagoya-u.ac.jp
_publ_contact_author_fax         +81-52-789-2943
_publ_contact_author_name        'Kazuyuki TATSUMI'
_publ_contact_author_phone       +81-52-789-2474
_publ_section_title
;
 Coordination of Methyl Coenzyme M and Coenzyme M at Divalent and
 Trivalent Nickel Cyclams: Model Studies of Methyl Coenzyme M Reductase
 Active Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3690
_journal_page_last               3697
_journal_paper_doi               10.1021/ic202686x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C14 H30 N6 Ni, 3(C F3 O3 S), C2 H3 N '
_chemical_formula_sum            'C19 H33 F9 N7 Ni O9 S3'
_chemical_formula_weight         829.38
_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'
_cell_angle_alpha                72.872(9)
_cell_angle_beta                 74.341(9)
_cell_angle_gamma                76.744(9)
_cell_formula_units_Z            2
_cell_length_a                   9.375(2)
_cell_length_b                   12.653(3)
_cell_length_c                   15.550(3)
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1674.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19878
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             850.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7631
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0776P)^2^+3.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                6716
_reflns_number_total             7631
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic202686x_si_001_4.cif
_cod_data_source_block           '[Ni(cyclam)(OTf)2]OTf_7'
_cod_original_formula_sum        'C19 H33 F9 N7 Ni O9 S3 '
_cod_database_code               4328673