Interconversion between Bis(μ-thiolato)dicopper(II) and Disulfide-Bridged Dicopper(I) Complexes Mediated by Chloride Ion
Yoshiki Ueno; Yoshimitsu Tachi; Shinobu Itoh; Journal of the American Chemical Society 124 (2002) 12428–12429; doi:10.1021/ja027397m

data_4115222
_publ_section_title
;
 Interconversion between Bis(\m-thiolato)dicopper(II) and
 Disulfide-Bridged Dicopper(I) Complexes Mediated by Chloride Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12428
_journal_page_last               12429
_journal_paper_doi               10.1021/ja027397m
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C24 H38 Cl3 Cu3 N4 S2 '
_chemical_formula_sum            'C24 H38 Cl3 Cu3 N4 S2'
_chemical_formula_weight         743.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                60.945(5)
_cell_angle_beta                 64.953(1)
_cell_angle_gamma                67.459(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1660(3)
_cell_length_b                   12.6181(3)
_cell_length_c                   12.7139(1)
_cell_measurement_reflns_used    7747
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1506.24(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9782
_diffrn_measured_fraction_theta_max 0.9782
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14075
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       294.5(6)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5067
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0030Fo^2^ + 1.0000\s^2^(Fo) + 0.0000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                5067
_reflns_number_total             6765
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja027397m-3_s2_3.cif
_cod_data_source_block
'_Didulfide-(mu-chloro)dicopper(I)_Complex___________________'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H38 Cl3 Cu3 N4 S2 '
_cod_database_code               4115222