Synthesis and Structures of Solvated Monoclusters and Bridged Di- and Triclusters Based on the cubic Building Block [Re6(μ3-Se)8]2+
Zhiping Zheng; Thomas G. Gray; R. H. Holm; Inorganic Chemistry 38 (1999) 4888–4895; doi:10.1021/ic9906050

data_4322331
_publ_section_title
;
 Synthesis and Structures of Solvated Monoclusters and Bridged Di- and
 Triclusters Based on the cubic Building Block [Re6(\m3-Se)8]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4888
_journal_page_last               4895
_journal_paper_doi               10.1021/ic9906050
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C70 H158 F24 N2 P10 Re12 Sb4 Se16'
_chemical_formula_weight         5778.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.0360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.65640(10)
_cell_length_b                   22.99570(10)
_cell_length_c                   23.5374(4)
_cell_measurement_temperature    213(2)
_cell_volume                     6673.85(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27103
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    16.174
_exptl_crystal_density_diffrn    2.876
_exptl_crystal_F_000             5212
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.000010(3)
_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_all   1.051
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_obs          0.0627
_refine_ls_shift/esd_max         2.105
_refine_ls_shift/esd_mean        0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+226.6296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1350
_refine_ls_wR_factor_obs         0.1101
_reflns_number_observed          5053
_reflns_number_total             8721
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9906050_09.cif
_cod_data_source_block           zz62
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+226.6296P] 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^)+(0.0257P)^2^+226.6296P] 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        6673.84(13)
_cod_database_code               4322331