Effects of Thioether Substituents on the O2 Reactivity of β-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine Ligand in Copper Monooxygenases
Nermeen W. Aboelella; Benjamin F. Gherman; Lyndal M. R. Hill; John T. York; Nicole Holm; Victor G. Young; Christopher J. Cramer; William B. Tolman; Journal of the American Chemical Society 128 (2006) 3445–3458; doi:10.1021/ja057745v

data_4110466
_publ_section_title
;
 Effects of Thioether Substituents on the O2 Reactivity of
 \b-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine
 Ligand in Copper Monooxygenases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3445
_journal_page_last               3458
_journal_paper_doi               10.1021/ja057745v
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'Nermeen W. Aboelella'
_chemical_formula_moiety         'C56 H78 Cu2 N4 S2'
_chemical_formula_sum            'C56 H78 Cu2 N4 S2'
_chemical_formula_weight         998.42
_chemical_name_common            CMC0384
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.373(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3298(11)
_cell_length_b                   20.5896(17)
_cell_length_c                   17.0866(13)
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.62
_cell_measurement_theta_min      2.48
_cell_volume                     5267.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'double diamond'
_diffrn_radiation_source         'APS Sector 15-ID'
_diffrn_radiation_wavelength     0.48595
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            80594
_diffrn_reflns_theta_full        17.70
_diffrn_reflns_theta_max         17.70
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10795
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0538P)^2^+4.7712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                8093
_reflns_number_total             10795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja057745vsi20060117_011818_4.cif
_cod_data_source_block           cmc0384
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110466