Magnetic Coupling in the Fullerene Dimer {Co(Ph3P)(C6H5CN)}2(μ2-η2:η2-C60)2with Two Zerovalent Cobalt Atoms as Bridges
Konarev, Dmitri V.; Troyanov, Sergey I.; Nakano, Yoshiaki; Ustimenko, Ksenya A.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Organometallics 32 (2013) 4038–; doi:10.1021/om400392c

data_4081048
_publ_section_title
;
 Magnetic Coupling in the Fullerene Dimer
 {Co(Ph3P)(C6H5CN)}2(\m2-\h2:\h2-C60)2with Two Zerovalent Cobalt Atoms as
 Bridges
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4038
_journal_paper_doi               10.1021/om400392c
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C182 H48 Cl4 Co2 N2 P2'
_chemical_formula_weight         2583.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.993(2)
_cell_angle_beta                 103.474(2)
_cell_angle_gamma                92.475(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4451(7)
_cell_length_b                   17.6859(9)
_cell_length_c                   23.0020(10)
_cell_measurement_reflns_used    74172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     5303.2(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.87933
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75874
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         34.77
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         20216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+14.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                19286
_reflns_number_total             20216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400392c_si_001.cif
_cod_data_source_block           coc60pph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5303.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081048