Syntheses and structures of new copper(I)‒indium(III)‒selenide clusters †
Eichhöfer, Andreas; Fenske, Dieter; Journal of the Chemical Society, Dalton Transactions  (2000) 941–; doi:10.1039/a909737f

data_7009286
_publ_section_title
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 Syntheses and structures of new copper(I)--indium(III)--selenide
 clusters&#x200A;&#x2020;
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_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              941
_journal_paper_doi               10.1039/a909737f
_journal_year                    2000
_chemical_formula_analytical     '[Cu11In15Se16(SePh)24(PPh3)4]'
_chemical_formula_sum            'C216 H180 Cu11 In15 P4 Se40'
_chemical_formula_weight         8456.29
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.431(3)
_cell_length_b                   25.431(3)
_cell_length_c                   25.431(3)
_cell_measurement_temperature    203(2)
_cell_volume                     16447(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47580
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    6.201
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       'cubic blocks'
_exptl_crystal_F_000             7540
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.281
_refine_ls_goodness_of_fit_obs   1.297
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_restrained_S_obs      1.297
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0439
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1449
_refine_ls_wR_factor_obs         0.1429
_reflns_number_observed          2539
_reflns_number_total             2670
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909737f.txt
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1000P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        16446.6(32)
_cod_original_sg_symbol_H-M      I-43m
_cod_database_code               7009286