Ru3(CO)9(μ3-η2,η2,η2-C60): A Cluster Face-Capping, Arene-Like Complex of C60
Hsiu-Fu Hsu; John R. Shapley; Journal of the American Chemical Society 118 (1996) 9192–9193; doi:10.1021/ja962077m

data_4117173
_publ_section_title
;
 Ru3(CO)9(\m3-\h2,\h2,\h2-C60): A Cluster Face-Capping, Arene-Like Complex
 of C60
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9192
_journal_page_last               9193
_journal_paper_doi               10.1021/ja962077m
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C70 O9 Ru3 S2'
_chemical_formula_weight         1352.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0389(3)
_cell_length_b                   9.98870(10)
_cell_length_c                   51.1596(7)
_cell_measurement_temperature    198(2)
_cell_volume                     8704.8(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            22896
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.0742
_exptl_absorpt_correction_T_min  0.0370
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'red               '
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'platy             '
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.194
_refine_ls_goodness_of_fit_obs   1.250
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_restrained_S_obs      1.250
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_obs          0.0763
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+262.0970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1617
_refine_ls_wR_factor_obs         0.1450
_reflns_number_observed          5784
_reflns_number_total             7608
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja962077m.cif
_cod_data_source_block           h6e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+262.0970P] 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^)+(0.0167P)^2^+262.0970P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4117173