[60]Fullerene as a Versatile Four-Electron Donor Ligand
Song, Hyunjoon; Lee, Kwangyeol; Choi, Moon-Gun; Park, Joon T.; Organometallics 21 (2002) 1756–; doi:10.1021/om020038f

data_4076797
_publ_section_title
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 [60]Fullerene as a Versatile Four-Electron Donor Ligand
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_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1756
_journal_paper_doi               10.1021/om020038f
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         Os3(CO)7(PMe3)(PhCH2NC)2(C60).CS2
_chemical_formula_sum            'C87 H23 N2 O7 Os3 P S2'
_chemical_formula_weight         1873.76
_chemical_name_common            Os3(CO)7(PMe3)(PhCH2NC)2(C60)
_chemical_name_systematic
; 
 Os3(CO)7(PMe3)(PhCH2NC)2(mu3-eta1,eta2,eta1-C60) (4)
;
_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                 103.297(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.685(3)
_cell_length_b                   13.935(3)
_cell_length_c                   29.747(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5924(2)
_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 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.2408
_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24805
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.44
_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    6.587
_exptl_absorpt_correction_type   'no correction'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             3560
_exptl_crystal_size_mid          '0.94 x 0.18 x 0.04 mm'
_refine_diff_density_max         2.630
_refine_diff_density_min         -3.297
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          10.125
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+15.3877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                6180
_reflns_number_total             8251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020038f.cif
_cod_data_source_block           pme3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+15.3877P] 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^)+(0.0794P)^2^+15.3877P] 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        5924.1(18)
_cod_database_code               4076797