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_4336959
_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         'C93H29CoNP2,  C6H4CL2'
_chemical_formula_sum            'C99 H33 Cl2 Co N P2'
_chemical_formula_weight         1428.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 106.433(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7351(6)
_cell_length_b                   16.0529(3)
_cell_length_c                   25.5120(10)
_cell_measurement_reflns_used    86387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     6180.9(4)
_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 0.916
_diffrn_measured_fraction_theta_max 0.888
_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     0.85507
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            96335
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         34.75
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+9.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                12752
_reflns_number_total             13618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401577m_si_002.cif
_cod_data_source_block           C60_Co(dppe)(BN)(C6H4Cl2)
_cod_database_code               4336959