Structural similarities in C(s)(16)-C86 and C(2)(17)-C86.
Wang, Zhimin; Yang, Hua; Jiang, An; Liu, Ziyang; Olmstead, Marilyn M.; Balch, Alan L.; Chemical communications (Cambridge, England) 46 (2010) 5262–5264; doi:10.1039/c0cc00697a

data_7112973
_publ_section_title
;
 Structural similarities in C(s)(16)-C86 and C(2)(17)-C86.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5262
_journal_page_last               5264
_journal_paper_doi               10.1039/c0cc00697a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C86, C36 H44 N4 Ni, 2(C7 H8)'
_chemical_formula_sum            'C136 H60 N4 Ni'
_chemical_formula_weight         1808.59
_chemical_name_common
'C86.Ni(OEP).2toluene 0.544Cs(16),0.456C2(17)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 96.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3309(12)
_cell_length_b                   15.0563(7)
_cell_length_c                   20.6142(10)
_cell_measurement_reflns_used    8371
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.7
_cell_volume                     7806.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65058
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         13376
_refine_ls_number_restraints     900
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+16.5904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                11910
_reflns_number_total             13376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0cc00697a.txt
_cod_data_source_block           mn1895z
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7112973