Syntheses, Structures, and Electrochemical Properties of Os3(CO)9-n(CNCH2Ph)n(μ3-η2:η2:η2-C60) (n= 2−4)
Lee, Chang Yeon; Park, Bo Keun; Yoon, Jung Hee; Hong, Chang Seop; Park, Joon T.; Organometallics 25 (2006) 4634–; doi:10.1021/om060566h

data_4074346
_publ_section_title
;
 Syntheses, Structures, and Electrochemical Properties of
 Os3(CO)9-n(CNCH2Ph)n(\m3-\h2:\h2:\h2-C60) (n= 2&#x2212;4)
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_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4634
_journal_paper_doi               10.1021/om060566h
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C97 H28 N4 O5 Os3'
_chemical_formula_weight         1899.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.164(2)
_cell_angle_beta                 83.004(2)
_cell_angle_gamma                75.240(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9255(7)
_cell_length_b                   14.3279(9)
_cell_length_c                   22.9116(15)
_cell_measurement_temperature    273(2)
_cell_volume                     3011.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45332
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    6.387
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_refine_diff_density_max         4.804
_refine_diff_density_min         -3.988
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         12253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                8632
_reflns_number_total             12253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060566hsi20060628_023419.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               4074346