Syntheses and structures of new copper(I) selenide clusters [Cu32Se16(PPh3)12], [Cu52Se26(PPh3)16] and [Cu72Se36(PPh3)20] †
Eichhöfer, Andreas; Fenske, Dieter; Journal of the Chemical Society, Dalton Transactions  (1998) 2969–; doi:10.1039/a803675f

data_7028100
_publ_section_title
;
 Syntheses and structures of new copper(I) selenide clusters
 [Cu32Se16(PPh3)12], [Cu52Se26(PPh3)16] and
 [Cu72Se36(PPh3)20]&#x200A;&#x2020;
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_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2969
_journal_paper_doi               10.1039/a803675f
_journal_year                    1998
_chemical_formula_structural     '[Cu72Se36(PPh3)20]*2C6H16O3'
_chemical_formula_sum            'C372 H328 Cu72 O6 P20 Se36'
_chemical_formula_weight         12931.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                72.69(2)
_cell_angle_beta                 87.16(2)
_cell_angle_gamma                72.64(2)
_cell_formula_units_Z            2
_cell_length_a                   25.632(5)
_cell_length_b                   33.806(7)
_cell_length_c                   34.904(7)
_cell_measurement_temperature    193(2)
_cell_volume                     27534(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            105293
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.185
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             12440
_refine_diff_density_max         2.143
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.939
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2665
_refine_ls_number_reflns         61739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_restrained_S_obs      1.010
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_obs          0.0829
_refine_ls_shift/esd_max         2.981
_refine_ls_shift/esd_mean        0.550
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1546P)^2^+357.7144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2554
_refine_ls_wR_factor_obs         0.2271
_reflns_number_observed          45921
_reflns_number_total             66463
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f803675sup1.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1546P)^2^+357.7144P] 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^)+( 0.1546P)^2^+357.7144P]
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        27534.2(95)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028100