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_4115221
_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         'C38 H50 Cl2 Cu2 N4 O2 S2 '
_chemical_formula_sum            'C38 H50 Cl2 Cu2 N4 O2 S2'
_chemical_formula_weight         856.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.009(1)
_cell_length_b                   11.4204(5)
_cell_length_c                   22.914(2)
_cell_measurement_reflns_used    13801
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     3891.9(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9444
_diffrn_measured_fraction_theta_max 0.9444
_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  0.037
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15851
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.661
_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    1.462
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       130.8(8)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2966
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                2966
_reflns_number_total             4434
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja027397m-3_s2_2.cif
_cod_data_source_block           '_Complex3;[(CuICl)2(2LPy1)]_________________'
_cod_original_cell_volume        3891.9(4)
_cod_original_formula_sum        'C38 H50 Cl2 Cu2 N4 O2 S2 '
_cod_database_code               4115221