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_4076839
_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
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_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)8(CNCH2Ph)2(C60) CS2'
_chemical_formula_sum            'C85 H14 N2 O8 Os3 S2'
_chemical_formula_weight         1825.70
_chemical_name_common            Os3(CO)8(CNCH2C6H5)2(C60)
_chemical_name_systematic
; 
 Os3(CO)8(CNCH2C6H5)(mu3-CNCH2C6H5)(mu3-eta1:eta2:eta1-C60) (3b)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.61
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4334(2)
_cell_length_b                   10.6922(2)
_cell_length_c                   29.0892(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5761.07(13)
_computing_molecular_graphics    Ortep-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30521
_diffrn_reflns_theta_full        26.23
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         1.47
_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    6.745
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3448
_exptl_crystal_size_mid          '0.12 x 0.14 x 0.42 mm'
_refine_diff_density_max         2.191
_refine_diff_density_min         -2.484
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                8576
_reflns_number_total             11490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020109a.cif
_cod_data_source_block           3b
_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^)+(0.0628P)^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^)+(0.0628P)^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_original_cell_volume        5760.91(13)
_cod_database_code               4076839