Ligand-Induced Conversion ofπtoσC60−Metal Cluster Complexes: Full Characterization of theμ3-η1:η2:η1-C60Bonding Mode
Song, Hyunjoon; Lee, Chang H.; Lee, Kwangyeol; Park, Joon T.; Organometallics 21 (2002) 2514–; doi:10.1021/om020109a

data_4076837
_publ_section_title
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 Ligand-Induced Conversion of\pto\sC60&#x2212;Metal Cluster Complexes:
 Full Characterization of the\m3-\h1:\h2:\h1-C60Bonding Mode
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2514
_journal_paper_doi               10.1021/om020109a
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'Os3(CO)9(CNCH2Ph)(C60) 0.5CS2'
_chemical_formula_sum            'C155 H14 N2 O18 Os6 S2'
_chemical_formula_weight         3397.00
_chemical_name_common            Os3(CO)9(CNCH2C6H5)(C60)
_chemical_name_systematic
; 
Os3(CO)9(mu3-CNCH2C6H5)(mu3-eta1:eta2:eta1-C60) (2b)
;
_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                100.559(3)
_cell_angle_beta                 100.797(3)
_cell_angle_gamma                99.800(3)
_cell_formula_units_Z            2
_cell_length_a                   12.967(2)
_cell_length_b                   19.590(4)
_cell_length_c                   20.488(4)
_cell_measurement_temperature    233(2)
_cell_volume                     4911.7(16)
_computing_molecular_graphics    Ortep-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Simens SMART diffractometer/CCD area detector'
_diffrn_measurement_method       w/2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_interval_count '10 frames'
_diffrn_standards_interval_time  '10s per frame'
_diffrn_standards_number         '0.3 degree omega scan'
_exptl_absorpt_coefficient_mu    7.862
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3180
_exptl_crystal_size_mid          '1.06 x 0.36x 0.04 mm'
_refine_diff_density_max         12.477
_refine_diff_density_min         -3.392
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1611
_refine_ls_number_reflns         17228
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1174P)^2^+177.3364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                14097
_reflns_number_total             17228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020109a.cif
_cod_data_source_block           2b
_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_original_cell_volume        4911.6(16)
_cod_database_code               4076837