Cluster-to-Metal Magnetic Coupling: Synthesis and Characterization of 25-Electron [Re6-nOsnSe8(CN)6](5-n)- (n = 1, 2) Clusters and {Re6-nOsnSe8[CNCu(Me6tren)]6}9+ (n = 0, 1, 2) Assemblies
Eric G. Tulsky; Nathan R. M. Crawford; Stéphane A. Baudron; Patrick Batail; Jeffrey R. Long; Journal of the American Chemical Society 125 (2003) 15543–15553; doi:10.1021/ja037444q

data_4114487
_publ_section_title
;
 Cluster-to-Metal Magnetic Coupling: Synthesis and Characterization of
 25-Electron [Re6-nOsnSe8(CN)6](5-n)- (n = 1, 2) Clusters and
 {Re6-nOsnSe8[CNCu(Me6tren)]6}9+ (n = 0, 1, 2) Assemblies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15543
_journal_page_last               15553
_journal_paper_doi               10.1021/ja037444q
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C115 H222 Cu6 F27 N44 O27 Os2 Re4 S9 Se8'
_chemical_formula_weight         5593.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2115(2)
_cell_length_b                   27.2115(2)
_cell_length_c                   27.2115(2)
_cell_measurement_temperature    132(2)
_cell_volume                     20149.2(3)
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            38893
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    5.895
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       'cubic block '
_exptl_crystal_F_000             10884
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.611
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.546
_refine_ls_goodness_of_fit_obs   1.787
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_restrained_S_obs      1.787
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_obs          0.0593
_refine_ls_shift/esd_max         2.757
_refine_ls_shift/esd_mean        0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1686
_refine_ls_wR_factor_obs         0.1442
_reflns_number_observed          3417
_reflns_number_total             5854
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja037444qsi20031002_112603_6.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0549P)^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^)+(0.0549P)^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               4114487