Site-Differentiated Hexanuclear Rhenium(III) Cyanide Clusters [Re6Se8(PEt3)n(CN)6-n]n-4 (n= 4, 5) and Kinetics of Solvate Ligand Exchange on the Cubic [Re6Se8]2+ Core
Thomas G. Gray; R. H. Holm; Inorganic Chemistry 41 (2002) 4211–4216; doi:10.1021/ic020214c

data_4318322
_publ_section_title
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 Site-Differentiated Hexanuclear Rhenium(III) Cyanide Clusters
 [Re6Se8(PEt3)n(CN)6-n]n-4 (n= 4, 5) and Kinetics of Solvate Ligand
 Exchange on the Cubic [Re6Se8]2+ Core
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4211
_journal_page_last               4216
_journal_paper_doi               10.1021/ic020214c
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C55 H95 B N P5 Re6 Se8'
_chemical_formula_weight         2684.86
_chemical_name_systematic
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?
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_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                 111.383(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2879(8)
_cell_length_b                   13.3830(5)
_cell_length_c                   26.6159(10)
_cell_measurement_temperature    213(2)
_cell_volume                     7060.8(5)
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1469
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46457
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    14.517
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_F_000             4936
_refine_diff_density_max         8.709
_refine_diff_density_min         -3.508
_refine_diff_density_rms         0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.284
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         17302
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.284
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_obs          0.0852
_refine_ls_shift/esd_max         0.021
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2548
_refine_ls_wR_factor_obs         0.2142
_reflns_number_observed          8268
_reflns_number_total             17302
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020214c_3.cif
_cod_data_source_block           nsad
_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^)+(0.1099P)^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^)+(0.1099P)^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 
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_cod_database_code               4318322