A New Class of (μ-η2:η2-Disulfido)dicopper Complexes: Synthesis, Characterization, and Disulfido Exchange
Eric C. Brown; Nermeen W. Aboelella; Anne M. Reynolds; Gabriel Aullón; Santiago Alvarez; William B. Tolman; Inorganic Chemistry 43 (2004) 3335–3337; doi:10.1021/ic049811k

data_4311065
_publ_section_title
;
 A New Class of (\m-\h2:\h2-Disulfido)dicopper Complexes: Synthesis,
 Characterization, and Disulfido Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3335
_journal_page_last               3337
_journal_paper_doi               10.1021/ic049811k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C31 H39 N2 Cu1 Cl1, 0.5(C5 H12)'
_chemical_formula_sum            'C33.5 H45 Cl Cu N2'
_chemical_formula_weight         574.71
_chemical_name_common            03252m
_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                66.302(4)
_cell_angle_beta                 74.766(4)
_cell_angle_gamma                68.562(4)
_cell_formula_units_Z            2
_cell_length_a                   9.868(2)
_cell_length_b                   13.099(3)
_cell_length_c                   14.506(3)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.33
_cell_volume                     1583.3(6)
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14893
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.905256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0464P)^2^+0.8056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                4587
_reflns_number_total             5602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049811ksi20040213_045832_2.cif
_cod_data_source_block           03252m
_cod_original_cell_volume        1583.2(6)
_cod_original_formula_sum        'C33.50 H45 Cl Cu N2'
_cod_database_code               4311065