Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On Disulfido-Bridged Dicopper Complexes
Eric C. Brown; Itsik Bar-Nahum; John T. York; Nermeen W. Aboelella; William B. Tolman; Inorganic Chemistry 46 (2007) 486–496; doi:10.1021/ic061589r

data_4307082
_publ_section_title
;
Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On
Disulfido-Bridged Dicopper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1021/ic061589r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C58 H66 Cu2 N4 S2'
_chemical_formula_sum            'C58 H66 Cu2 N4 S2'
_chemical_formula_weight         1010.35
_chemical_name_common            05031
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.563(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.857(5)
_cell_length_b                   8.352(3)
_cell_length_c                   24.115(9)
_cell_measurement_reflns_used    3008
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.23
_cell_volume                     2581.3(17)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19381
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8711
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+2.8302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3758
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061589rsi20060822_025941_3.cif
_cod_data_source_block           05031m
_cod_original_cell_volume        2581.4(17)
_cod_database_code               4307082