Modeling the active site of nitrile hydratase: synthetic strategies to ensure simultaneous coordination of carboxamido-N and thiolato-S to Fe(III) centers.
Harrop, Todd C.; Olmstead, Marilyn M.; Mascharak, Pradip K.; Inorganic chemistry 44 (2005) 9527–9533; doi:10.1021/ic051183z

data_4340384
_publ_section_title
;
 Modeling the active site of nitrile hydratase: synthetic strategies to
 ensure simultaneous coordination of carboxamido-N and thiolato-S to
 Fe(III) centers.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9527
_journal_page_last               9533
_journal_paper_doi               10.1021/ic051183z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C26 H20 Co N4 O2 S2, C8 H20 N, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C36 H43 Co N6 O2 S2'
_chemical_formula_weight         714.81
_chemical_name_common            '[NEt4][Co(PiPepS)2].CH3CN'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.656(2)
_cell_angle_beta                 94.889(2)
_cell_angle_gamma                94.952(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2093(5)
_cell_length_b                   13.1439(6)
_cell_length_c                   13.3073(6)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.4
_cell_volume                     1673.48(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23326
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames measured at beginning and end'
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10280
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.9191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                7333
_reflns_number_total             10280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic051183zsi20050714_094433.cif
_cod_data_source_block           mn1189
_cod_database_code               4340384