1,3-Phenylene-bridged naphthalene wheels synthesized by one-pot Suzuki‒Miyaura coupling and the complex of the hexamer with C60
Mei, Peifeng; Matsumoto, Akinobu; Hayashi, Hironobu; Suzuki, Mitsuharu; Aratani, Naoki; Yamada, Hiroko; RSC Advances 8 (2018) 20872–; doi:10.1039/C8RA03601B

data_7230850
_publ_section_title
;
 1,3-Phenylene-bridged naphthalene wheels synthesized by one-pot
 Suzuki--Miyaura coupling and the complex of the hexamer with C60
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              20872
_journal_paper_doi               10.1039/C8RA03601B
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C96 H60, C60, 4(C6 H5 Cl)'
_chemical_formula_sum            'C180 H80 Cl4'
_chemical_formula_weight         2384.24
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                94.214(7)
_cell_angle_beta                 94.286(7)
_cell_angle_gamma                101.721(7)
_cell_formula_units_Z            1
_cell_length_a                   11.110(5)
_cell_length_b                   14.775(6)
_cell_length_c                   17.361(7)
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.31
_cell_volume                     2771(2)
_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      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_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  0.0457
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15703
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+2.1307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5712
_reflns_number_total             10790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra03601b2.cif
_cod_data_source_block           40224PM_0m
_cod_database_code               7230850
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              14400