Endohedrally stabilized C70 isomer with fused pentagons characterized by crystallography.
Feng, Lai; Zhang, Meirong; Hao, Yajuan; Tang, Qiangqiang; Chen, Ning; Slanina, Zdeněk; Uhlík, Filip; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8142–8148; doi:10.1039/c6dt00074f

data_7038957
_publ_section_title
;
 Endohedrally stabilized C70 isomer with fused pentagons characterized by
 crystallography.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8142
_journal_page_last               8148
_journal_paper_doi               10.1039/c6dt00074f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C70OSc2, C36H44N4Ni, 0.50(C6H6), 1.50(CHCl3)'
_chemical_formula_sum            'C110.5 H48.5 Cl4.5 N4 Ni O Sc2'
_chemical_formula_weight         1756.19
_chemical_name_common            Sc2O@C70/NiOEP/0.50(bz)1.50(CF)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_block_doi                 10.5517/cc1k20l7
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-23 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.30(3)
_cell_angle_beta                 87.93(3)
_cell_angle_gamma                62.15(3)
_cell_formula_units_Z            2
_cell_length_a                   14.452(3)
_cell_length_b                   14.462(3)
_cell_length_c                   18.805(4)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.65
_cell_volume                     3467.8(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99396
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.510
_diffrn_reflns_theta_min         2.624
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.701
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.237
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         12764
_refine_ls_number_restraints     925
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1650P)^2^+22.2654P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2953
_refine_ls_wR_factor_ref         0.3091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10719
_reflns_number_total             12764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00074f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7038957.cif.'
_cod_original_cell_volume        3467.8(15)
_cod_original_formula_sum        'C110.50 H48.50 Cl4.50 N4 Ni O Sc2'
_cod_database_code               7038957
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-2
_shelx_res_checksum              1741