Synthesis of an Unprecedented Bicapped Adamantoid [Cu6(μ2-I)(μ3-I)4(μ4-I)(m-tolyl3P)4(CH3CN)2] Cluster
Tarlok S. Lobana; Parminderjit Kaur; Takanori Nishioka; Inorganic Chemistry 43 (2004) 3766–3767; doi:10.1021/ic049903+

data_4327438
_publ_section_title
;
 Synthesis of an Unprecedented Bicapped Adamantoid
 [Cu6(\m2-I)(\m3-I)4(\m4-I)(m-tolyl3P)4(CH3CN)2] Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3766
_journal_page_last               3767
_journal_paper_doi               10.1021/ic049903+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C88 H90 Cu6 I6 N2 P4 '
_chemical_formula_sum            'C88 H90 Cu6 I6 N2 P4'
_chemical_formula_weight         2442.29
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3990(7)
_cell_length_b                   26.3990(7)
_cell_length_c                   26.3990(7)
_cell_measurement_reflns_used    13831
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     18397.7(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44553
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1762
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                1185
_reflns_number_total             1762
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0499032Bsi20040521_113339.cif
_cod_data_source_block           '_cu2i2tp3'
_cod_original_sg_symbol_H-M      'F d -3'
_cod_original_formula_sum        'C88 H90 Cu6 I6 N2 P4 '
_cod_database_code               4327438