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_4322324
_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            'C28 H66 F12 N2 P4 Re6 Sb2 Se8'
_chemical_formula_weight         2775.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.826(3)
_cell_length_b                   17.121(3)
_cell_length_c                   13.230(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2810.6(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4107
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    9.585
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1240
_refine_diff_density_max         10.192
_refine_diff_density_min         -7.222
_refine_diff_density_rms         0.491
_refine_ls_extinction_coef       0.00081(10)
_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   1.091
_refine_ls_goodness_of_fit_obs   1.239
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.252
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_obs          0.0678
_refine_ls_shift/esd_max         7.906
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1985
_refine_ls_wR_factor_obs         0.1845
_reflns_number_observed          2502
_reflns_number_total             3666
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9906050_01.cif
_cod_data_source_block           zz53
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1215P)^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^)+(0.1215P)^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 

2021-04-13
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C14 H33 F6 N P2 Re3 Sb Se4'
_cod_original_formula_weight         1387.54
_cod_original_cell_volume        2810.6(10)
_cod_database_code               4322324