Linear Coordination Fullerene C60 Polymer [{Ni(Me3P)2}(μ-η(2),η(2)-C60)]∞Bridged by Zerovalent Nickel Atoms.
Konarev, Dmitri V.; Khasanov, Salavat S.; Nakano, Yoshiaki; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Inorganic chemistry  (2014) 141104155337006–; doi:10.1021/ic501551y

data_4341439
_publ_section_title
;
 Linear Coordination Fullerene C60 Polymer
 [{Ni(Me3P)2}(\m-\h(2),\h(2)-C60)]\\infty Bridged by Zerovalent Nickel
 Atoms.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141104155337006
_journal_paper_doi               10.1021/ic501551y
_journal_year                    2014
_chemical_formula_moiety         'C66 H18 P2 Ni1'
_chemical_formula_structural     'C60 Ni(P(CH3)3)2'
_chemical_formula_sum            'C66 H18 Ni P2'
_chemical_formula_weight         931.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.914(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   19.761(5)
_cell_length_b                   19.351(5)
_cell_length_c                   19.762(5)
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3
_cell_volume                     7011(3)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.384
_diffrn_reflns_theta_min         1.244
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_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    1.765
_exptl_crystal_description       plate
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.86
_exptl_transmission_factor_min   0.75
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2316
_refine_ls_number_reflns         18211
_refine_ls_number_restraints     5646
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+17.2926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8540
_reflns_number_total             18211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501551y_si_003.cif
_cod_data_source_block           Ni(CH3)3P_C60_polymer_100K
_cod_original_formula_sum        'C66 H18 Ni1 P2'
_cod_database_code               4341439
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-4
_shelx_res_checksum              2325
_shelx_hkl_checksum              51964