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_4114485
_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            'C64 H50 Co N6 Os2 P2 Re4 Se8'
_chemical_formula_weight         2780.85
_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                 95.2810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9445(2)
_cell_length_b                   19.8950(3)
_cell_length_c                   14.012
_cell_measurement_temperature    130(2)
_cell_volume                     3315.62(7)
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14648
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    15.816
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.785
_exptl_crystal_description       'rectangular prism '
_exptl_crystal_F_000             2514
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.108
_refine_diff_density_min         -3.869
_refine_diff_density_rms         0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0436
_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^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1078
_refine_ls_wR_factor_obs         0.1028
_reflns_number_observed          4413
_reflns_number_total             5569
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja037444qsi20031002_112603_4.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0673P)^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^)+(0.0673P)^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_original_cell_volume        3315.57(7)
_cod_database_code               4114485