Charge transfer complexes of fullerenes containing C60˙(-) and C70˙(-) radical anions with paramagnetic Co(II)(dppe)2Cl(+) cations (dppe: 1,2-bis(diphenylphosphino)ethane).
Konarev, Dmitri V.; Troyanov, Sergey I.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6548–6554; doi:10.1039/c5dt04627k

data_7038508
_publ_section_title
;
 Charge transfer complexes of fullerenes containing C60&#x02D9;(-) and
 C70&#x02D9;(-) radical anions with paramagnetic Co(II)(dppe)2Cl(+)
 cations (dppe: 1,2-bis(diphenylphosphino)ethane).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6548
_journal_page_last               6554
_journal_paper_doi               10.1039/c5dt04627k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'Co(dppe)2Cl C60'
_chemical_formula_sum            'C112 H48 Cl Co P4'
_chemical_formula_weight         1611.76
_chemical_name_systematic
'Cobaltbis(diphenylphosphino)ethane)chloride C60 fullerene '
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.480(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1120(6)
_cell_length_b                   19.1090(6)
_cell_length_c                   17.0090(4)
_cell_measurement_reflns_used    20800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     6855.1(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  IPDS(Stoe)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36820
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_min         2.474
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Diffision of hexane into o-dichlorobenzene solution'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.639
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9002
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+23.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6591
_reflns_number_total             9002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04627k2.cif
_cod_data_source_block           codppe3
_cod_depositor_comments
'Adding full bibliography for 7038508--7038509.cif.'
_cod_database_code               7038508
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              24825