Syntheses, Photophysics, and Photochemistry of Trinuclear Copper(I) Thiolate and Hexanuclear Copper(I) Selenolate Complexes: X-ray Crystal Structures of [Cu6(μ-dppm)4(μ3-SePh)4](BF4)2 and [Cu6{μ-(Ph2P)2NH}4(μ3-SePh)4](BF4)2
Vivian Wing-Wah Yam; Chi-Ho Lam; Wendy Kit-Mai Fung; Kung-Kai Cheung; Inorganic Chemistry 40 (2001) 3435–3442; doi:10.1021/ic0012322

data_4319921
_publ_section_title
;
 Syntheses, Photophysics, and Photochemistry of Trinuclear Copper(I)
 Thiolate and Hexanuclear Copper(I) Selenolate Complexes: X-ray Crystal
 Structures of [Cu6(\m-dppm)4(\m3-SePh)4](BF4)2 and
 [Cu6{\m-(Ph2P)2NH}4(\m3-SePh)4](BF4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3435
_journal_page_last               3442
_journal_paper_doi               10.1021/ic0012322
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '(C124 H108 P8 Se4 Cu6)2+ 2(BF4)-'
_chemical_formula_sum            'C124 H108 B2 Cu6 F8 P8 Se4'
_chemical_formula_weight         2716.73
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_date             'Fri Mar 24 10:30:50 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.071(3)
_cell_length_b                   16.071(3)
_cell_length_c                   24.844(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     6416.6(19)
_computing_cell_refinement       'MAR Data Collection Software & DENZO'
_computing_data_collection       'MAR Data Collection Software & DENZO'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       'MAR IPDS'
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2967
_diffrn_reflns_theta_max         25.41
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.23762
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.500
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.3640
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          2414
_reflns_number_total             2967
_reflns_observed_criterion       3.00
_cod_data_source_file            ic0012322_1.cif
_cod_data_source_block           ip568_complex_12_21_09_1998
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 67 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6416(1)
_cod_original_sg_symbol_H-M      'I -4 '
_cod_original_formula_sum        'C124 H108 B2 Cu6 F8 P8 Se4 '
_cod_database_code               4319921