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_4321349
_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            'C21 H31 Cl Cu N3 O4 S'
_chemical_formula_weight         520.55
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Tue Jan 18 15:00:11 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.78(2)
_cell_length_b                   17.70(1)
_cell_length_c                   15.75(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.9
_cell_volume                     4957(7)
_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      -0.00608
_diffrn_orient_matrix_UB_12      -0.01514
_diffrn_orient_matrix_UB_13      -0.06076
_diffrn_orient_matrix_UB_21      -0.00625
_diffrn_orient_matrix_UB_22      -0.05388
_diffrn_orient_matrix_UB_23      0.01774
_diffrn_orient_matrix_UB_31      -0.05556
_diffrn_orient_matrix_UB_32      0.00772
_diffrn_orient_matrix_UB_33      0.00465
_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  0.075
_diffrn_reflns_av_sigmaI/netI    0.146
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5704
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        -0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       XDIM
_exptl_crystal_F_000             2176.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.486
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.3220
_refine_ls_shift/su_mean         0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                1815
_reflns_number_total             5703
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic000018a_2.cif
_cod_data_source_block           Cu(iPrSPy2)(ClO4)
_cod_original_cell_volume        4958(12)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C21 H31 Cl Cu N3 O4 S '
_cod_database_code               4321349