Complexation study of a 1,3-phenylene-bridged cyclic hexa-naphthalene with fullerenes C60 and C70 in solution and 1D-alignment of fullerenes in the crystals
Mei, Peifeng; Morimoto, Hirofumi; Okada, Yuta; Matsuo, Kyohei; Hayashi, Hironobu; Saeki, Akinori; Yamada, Hiroko; Aratani, Naoki; RSC Advances 13 (2023) 33459–33462; doi:10.1039/D3RA06526J

data_7247729
_publ_section_title
;
 Complexation study of a 1,3-phenylene-bridged cyclic hexa-naphthalene
 with fullerenes C60 and C70 in solution and 1D-alignment of fullerenes in
 the crystals
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              33459
_journal_page_last               33462
_journal_paper_doi               10.1039/D3RA06526J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C96 H60, C70, C6 H5 Cl'
_chemical_formula_sum            'C172 H65 Cl'
_chemical_formula_weight         2166.69
_chemical_name_common            C70@N6
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.46(3)
_cell_angle_beta                 101.62(3)
_cell_angle_gamma                98.45(3)
_cell_formula_units_Z            1
_cell_length_a                   11.75(4)
_cell_length_b                   14.98(5)
_cell_length_c                   15.88(5)
_cell_measurement_reflns_used    175
_cell_measurement_temperature    103
_cell_measurement_theta_max      11.64
_cell_measurement_theta_min      2.48
_cell_volume                     2563(15)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2291
_diffrn_reflns_av_unetI/netI     0.4739
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5549
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        19.995
_diffrn_reflns_theta_max         19.995
_diffrn_reflns_theta_min         1.651
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             1114
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     1029
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.4092
_refine_ls_R_factor_gt           0.1092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+4.2461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.4205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                909
_reflns_number_total             4553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06526j2.cif
_cod_data_source_block           91216PM_0m
_cod_original_cell_volume        2563(14)
_cod_database_code               7247729
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              45421