Co(III) Complexes with Coordinated Carboxamido Nitrogens and Thiolato Sulfurs as Models for Co-Containing Nitrile Hydratase and Their Conversion to the Corresponding Sulfinato Species
Laurie A. Tyler; Juan C. Noveron; Marilyn M. Olmstead; Pradip K. Mascharak; Inorganic Chemistry 39 (2000) 357–362; doi:10.1021/ic990794m

data_4300094
_publ_contact_author
; Pradip K. Mascharak
  Department of Chemistry and Biochemistry
  University of California
  Santa Cruz, CA 95064
  USA
;
_publ_contact_author_email       mascharak@chemistry.ucsc.edu
_publ_contact_author_fax         831-459-2935
_publ_contact_author_phone       831-459-4251
_publ_section_title
;
Co(III) Complexes with Coordinated Carboxamido Nitrogens and Thiolato
Sulfurs as Models for Co-Containing Nitrile Hydratase and Their Conversion
to the Corresponding Sulfinato Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              357
_journal_page_last               362
_journal_paper_doi               10.1021/ic990794m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H29 Co N5 O2.5 S2'
_chemical_formula_weight         598.61
_chemical_name_common            (Me4N)[Co(PyPePS)2].0.5H2O
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.442(4)
_cell_length_b                   11.375(2)
_cell_length_c                   28.162(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      5.4
_cell_volume                     5577(2)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELX-97-2, CIFTAB (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6825
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
XABS2: an empirical absorption correction program. Parkin, S.;
Moezzi, B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+7.3576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                3873
_reflns_number_total             6399
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        5576.8(19)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C28 H29 Co N5 O2.50 S2'
_cod_database_code               4300094