Ligand Substitution in Cubic Clusters: Surprising Isolation of the Cocrystallization Products of Cu8(μ8-Se)[S2P(OEt)2]6 and Cu6[S2P(OEt)2]6
C. W. Liu; Chiu-Mine Hung; Bidyut Kumar Santra; Ju-Chun Wang; Hsien-Ming Kao; Zhenyang Lin; Inorganic Chemistry 42 (2003) 8551–8556; doi:10.1021/ic034621f

data_4312682
_publ_section_title
;
 Ligand Substitution in Cubic Clusters: Surprising Isolation of the
 Cocrystallization Products of Cu8(\m8-Se)[S2P(OEt)2]6 and Cu6[S2P(OEt)2]6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8551
_journal_page_last               8556
_journal_paper_doi               10.1021/ic034621f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H60 Cu7.08 O12 P6 S12 Se0.54'
_chemical_formula_weight         1603.76
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.0139(13)
_cell_length_b                   21.0139(13)
_cell_length_c                   11.404(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.15
_cell_measurement_theta_min      6.50
_cell_volume                     4361.2(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2530
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.94
_diffrn_standards_interval_count 497
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.518
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2417
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+32.9719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                1243
_reflns_number_total             1548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034621fsi20030604_114941.cif
_cod_data_source_block           cuise
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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        4361.2(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4312682