Mononuclear Coordination Complexes of Fullerene C60 with Zerovalent Cobalt Having S = 1/2 Spin State: Co(η2-C60)(L)(C6H5CN).(o-C6H4Cl2) (L = 1,2-bis(diphenylphosphino)ethane and 1,1'-bis(diphenylphosphino)ferrocene)
Dmitri V. Konarev; Salavat S. Khasanov; Sergey I. Troyanov; Yoshiaki Nakano; Ksenya A. Ustimenko; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya; Inorganic Chemistry 52 (2013) 13934–13940; doi:10.1021/ic401577m

data_4336960
_publ_contact_author_address
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_email       konarev3@yandex.ru
_publ_contact_author_name        'Konarev, Dmitri V.'
_publ_section_title
;
 Mononuclear Coordination Complexes of Fullerene C60 with Zerovalent
 Cobalt Having S = 1/2 Spin State: Co(\h2-C60)(L)(C6H5CN).(o-C6H4Cl2) (L =
 1,2-bis(diphenylphosphino)ethane and
 1,1'-bis(diphenylphosphino)ferrocene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13934
_journal_page_last               13940
_journal_paper_doi               10.1021/ic401577m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C94 H28 Co Fe P2, C6 H4 Cl2, C7 H5 N'
_chemical_formula_sum            'C107 H37 Cl2 Co Fe N P2'
_chemical_formula_weight         1584.00
_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                94.646(10)
_cell_angle_beta                 106.285(10)
_cell_angle_gamma                116.348(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3142(15)
_cell_length_b                   14.8668(15)
_cell_length_c                   20.051(2)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     3315.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30676
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       prism
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         15794
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+2.7732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                11852
_reflns_number_total             15794
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401577m_si_003.cif
_cod_data_source_block           C60_Co(dppf)(BN)(C6H4Cl2)
_cod_original_cell_volume        3315.1(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4336960