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_1559145
_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         '4(C70), 4(C36 H44 N4 Ni), 6(C8 H10)'
_chemical_formula_sum            'C472 H236 N16 Ni4'
_chemical_formula_weight         6365.59
_chemical_name_common            4C70.4NiOEP.6(p-xylene)
_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   geom
_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                107.0885(11)
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_cell_angle_gamma                108.0069(10)
_cell_formula_units_Z            2
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_cell_length_b                   25.9900(15)
_cell_length_c                   35.865(2)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.3
_cell_volume                     14411.0(14)
_computing_cell_refinement       'Apex2 (Bruker, 2012)'
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_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick,2014)'
_diffrn_ambient_temperature      186(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.676
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.748
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            74615
_diffrn_reflns_point_group_measured_fraction_full 0.748
_diffrn_reflns_point_group_measured_fraction_max 0.676
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_min         0.597
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             6584
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      2.212
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1186
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3195
_refine_ls_wR_factor_ref         0.3438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                46461
_reflns_number_total             74615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr05824f1.cif
_cod_data_source_block           lb36
_cod_depositor_comments
'Adding full bibliography for 1559144--1559147.cif.'
_cod_original_cell_volume        14410.9(14)
_cod_database_code               1559145
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.936
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_shelx_res_checksum              82715