Intervalence Charge-Transfer System by 1D Assembly of New Mixed-Valence Octanuclear CuI/CuII/CuIII Cluster Units
Takashi Okubo; Hiroyasu Kuwamoto; Kyung Ho Kim; Shinya Hayami; Akihito Yamano; Motoo Shiro; Masahiko Maekawa; Takayoshi Kuroda-Sowa; Inorganic Chemistry 50 (2011) 2708–2710; doi:10.1021/ic101794u

data_4324742
_publ_section_title
;
 Intervalence Charge-Transfer System by 1D Assembly of New Mixed-Valence
 Octanuclear CuI/CuII/CuIII Cluster Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2708
_journal_page_last               2710
_journal_paper_doi               10.1021/ic101794u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C28 H48 Br7 Cu8 N4 S8, 3(C H Cl3) '
_chemical_formula_sum            'C31 H51 Br7 Cl9 Cu8 N4 S8'
_chemical_formula_weight         2123.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.6820(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.4045(6)
_cell_length_b                   23.0580(7)
_cell_length_c                   18.2199(6)
_cell_measurement_reflns_used    40170
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6093.6(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55821
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    8.039
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_description       needle
_exptl_crystal_F_000             4092.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     636
_refine_ls_number_reflns         13810
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0459P)^2^+5.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                11422
_reflns_number_total             13810
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101794u_si_001.cif
_cod_data_source_block           '_091230_CuHm8Nu_01'
_cod_original_cell_volume        6093.5(4)
_cod_original_formula_sum        'C31 H51 Br7 Cl9 Cu8 N4 S8 '
_cod_database_code               4324742