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_4322328
_publ_section_title
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 Synthesis and Structures of Solvated Monoclusters and Bridged Di- and
 Triclusters Based on the cubic Building Block [Re6(\m3-Se)8]2+
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_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            'C30 H30 F12 N6 Re6 Sb2 Se8'
_chemical_formula_weight         2694.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.8970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.99720(10)
_cell_length_b                   19.7337(3)
_cell_length_c                   39.9367(6)
_cell_measurement_temperature    213(2)
_cell_volume                     11005.7(2)
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36314
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    19.468
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_F_000             9472
_refine_diff_density_max         3.686
_refine_diff_density_min         -2.035
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.000040(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   1.064
_refine_ls_goodness_of_fit_obs   1.260
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.260
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1311
_refine_ls_wR_factor_obs         0.1089
_reflns_number_observed          7693
_reflns_number_total             13339
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9906050_06.cif
_cod_data_source_block           rjs
_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^)+(0.0430P)^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^)+(0.0430P)^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_database_code               4322328