Charge-Transfer Spectra of Structurally Characterized Mixed-Valence Thiolate-Bridged Cu(I)/Cu(II) Cluster Complexes
Robert T. Stibrany; Ronald Fikar; Mark Brader; Marc N. Potenza; Joseph A. Potenza; Harvey J. Schugar; Inorganic Chemistry 41 (2002) 5203–5215; doi:10.1021/ic020156v

data_4318548
_publ_section_title
;
 Charge-Transfer Spectra of Structurally Characterized Mixed-Valence
 Thiolate-Bridged Cu(I)/Cu(II) Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5203
_journal_page_last               5215
_journal_paper_doi               10.1021/ic020156v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C34 H70 Cl3 Cu5 N6 O2 S4'
_chemical_formula_weight         1147.25
_chemical_name_common            rac-6.2DMF
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                90.00
_cell_angle_beta                 99.898(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9583(15)
_cell_length_b                   20.162(3)
_cell_length_c                   21.430(3)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.24
_cell_volume                     5089.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      1.46(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
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_exptl_crystal_size_min          0.06
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_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2416
_reflns_number_total             3660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020156v_3.cif
_cod_data_source_block           rac-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5089.8(11)
_cod_database_code               4318548