A Structural Model of the Type 1 Copper Protein Active Site: N2S(thiolate)S(thioether) Ligation in a Cu(II) Complex
Patrick L. Holland; William B. Tolman; Journal of the American Chemical Society 122 (2000) 6331–6332; doi:10.1021/ja001328v

data_4116071
_publ_section_title
;
 A Structural Model of the Type 1 Copper Protein Active Site:
 N2S(thiolate)S(thioether) Ligation in a Cu(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6331
_journal_page_last               6332
_journal_paper_doi               10.1021/ja001328v
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        'Patrick Holland'
_chemical_formula_moiety         'C44 H56 Cu N2 S2'
_chemical_formula_sum            'C44 H56 Cu N2 S2'
_chemical_formula_weight         814.7
_chemical_name_common            00122
_chemical_name_systematic
;
 L(iPr)Cu(SCPh2CH2SCH3) * (C2H5)2O
;
_space_group_IT_number           148
_symmetry_cell_setting           'rhombohedral (hexagonal setting)'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.7444(15)
_cell_length_b                   31.7444(15)
_cell_length_c                   23.6164(11)
_cell_measurement_reflns_used    5360
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     20610.0(17)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        XPREP
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SMART
_diffrn_measurement_method       hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36400
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             8282
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                4960
_reflns_number_total             8091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja001328v_2.cif
_cod_data_source_block           00122s
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4116071