Synthesis, Structure, and H2O2-Dependent Catalytic Functions of Disulfide-Bridged Dicopper(I) and Related Thioether-Copper(I) and Thioether-Copper(II) Complexes
Takehiro Ohta; Takashi Tachiyama; Kazunari Yoshizawa; Tokio Yamabe; Takeshi Uchida; Teizo Kitagawa; Inorganic Chemistry 39 (2000) 4358–4369; doi:10.1021/ic000018a

data_4321348
_publ_section_title
;
 Synthesis, Structure, and H2O2-Dependent Catalytic Functions of
 Disulfide-Bridged Dicopper(I) and Related Thioether-Copper(I) and
 Thioether-Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4358
_journal_page_last               4369
_journal_paper_doi               10.1021/ic000018a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C72 H96 Cl4 Cu4 N12 O16 S4'
_chemical_formula_weight         1909.86
_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'
_audit_creation_date             'Tue Sep 28 14:34:16 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                105.76(1)
_cell_angle_beta                 90.82(2)
_cell_angle_gamma                75.23(1)
_cell_formula_units_Z            2
_cell_length_a                   15.165(3)
_cell_length_b                   22.185(4)
_cell_length_c                   14.989(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     4684.7(16)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.06111
_diffrn_orient_matrix_UB_12      -0.03225
_diffrn_orient_matrix_UB_13      -0.01224
_diffrn_orient_matrix_UB_21      0.02021
_diffrn_orient_matrix_UB_22      0.02419
_diffrn_orient_matrix_UB_23      -0.03976
_diffrn_orient_matrix_UB_31      0.02287
_diffrn_orient_matrix_UB_32      0.02699
_diffrn_orient_matrix_UB_33      0.05560
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.139
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22319
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -2.22
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1976.00
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.430
_refine_diff_density_max         2.97
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.846
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.4850
_refine_ls_shift/su_mean         0.0120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                7373
_reflns_number_total             21502
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic000018a_1.cif
_cod_data_source_block           Cu2(Py2SSPy2)(ClO4)2
_cod_original_cell_volume        4684(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C72 H96 Cl4 Cu4 N12 O16 S4 '
_cod_database_code               4321348