Fullerene nanostructures: how the oblong shape of C<sub>70</sub> forms a cocrystal with an enormous asymmetric unit and related cocrystals.
Baldauf, Lilia M.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Nanoscale 12 (2020) 20356–20363; doi:10.1039/d0nr05824f

data_1559147
_publ_section_title
;
 Fullerene nanostructures: how the oblong shape of C<sub>70</sub> forms a
 cocrystal with an enormous asymmetric unit and related cocrystals.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              20356
_journal_page_last               20363
_journal_paper_doi               10.1039/d0nr05824f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '(C70), (C36 H44 N4 Ni), 1.5(C8 H10)'
_chemical_formula_sum            'C118 H59 N4 Ni'
_chemical_formula_weight         1591.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                102.301(2)
_cell_angle_beta                 92.802(2)
_cell_angle_gamma                101.834(2)
_cell_formula_units_Z            24
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_cell_length_b                   35.564(4)
_cell_length_c                   35.852(4)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.5
_cell_volume                     42702(8)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
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_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 DUO'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            522801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.537
_diffrn_reflns_theta_min         1.253
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             19752
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.064
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         176272
_refine_ls_number_restraints     3186
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1678P)^2^+122.3465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2812
_refine_ls_wR_factor_ref         0.3642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                80841
_reflns_number_total             176272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr05824f1.cif
_cod_data_source_block           lb33_tw
_cod_depositor_comments
'Adding full bibliography for 1559144--1559147.cif.'
_cod_database_code               1559147
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.905
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_shelx_res_checksum              76885