Synthesis, aromatization and cavitates of an oxanorbornene-fused dibenzo[de,qr]tetracene nanobox
Chen, Han; Xia, Zeming; Miao, Qian; Chemical Science 13 (2022) 2280–2285; doi:10.1039/D1SC06553J

data_1565978
_publ_section_title
;
 Synthesis, aromatization and cavitates of an oxanorbornene-fused
 dibenzo[de,qr]tetracene nanobox
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2280
_journal_page_last               2285
_journal_paper_doi               10.1039/D1SC06553J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C214 H136 Cl4 O4'
_chemical_formula_weight         2913.02
_chemical_name_common            tetraepoxyoctabenzo[20]cyclacene-C60
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.952(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9220(15)
_cell_length_b                   17.1293(18)
_cell_length_c                   27.104(3)
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     7713.3(14)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1774
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            118035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13958
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.1808
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1972P)^2^+52.2310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4293
_refine_ls_wR_factor_ref         0.4849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7215
_reflns_number_total             13958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06553j2.cif
_cod_data_source_block           CH20BOXSQC60(LOW)
_cod_depositor_comments
'Adding full bibliography for 1565978--1565979.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1565978
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              65180
_shelx_hkl_checksum              86287
_shelx_fab_checksum              22742