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_4076836
_publ_section_title
;
 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)8(CNCH2Ph)C60 0.25CS2'
_chemical_formula_sum            'C76.25 H7 N O8 Os3 S0.5'
_chemical_formula_weight         1651.46
_chemical_name_common            Os3(CO)8(CNCH2C6H5)C60
_chemical_name_systematic
; 
Os3(CO)8(CNCH2C6H5)(mu3-eta2:eta2:eta2-C60) (2a)
;
_space_group_IT_number           14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5677(2)
_cell_length_b                   12.6912(2)
_cell_length_c                   31.03730(10)
_cell_measurement_reflns_used    51693
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      1.32
_cell_volume                     9243.81(17)
_computing_molecular_graphics    Ortep-3?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50531
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_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    8.328
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6172
_exptl_crystal_size_max          '0.82x0.23x0.04 mm'
_refine_diff_density_max         3.064
_refine_diff_density_min         -12.368
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         19007
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                12503
_reflns_number_total             19007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020109a.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0918P)^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^)+(0.0918P)^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_formula_sum        'C76.25 H7 N O8 Os3 S0.50'
_cod_database_code               4076836