Hydrogen-bonded organic frameworks of twisted polycyclic aromatic hydrocarbon.
Suzuki, Yuto; Tohnai, Norimitsu; Saeki, Akinori; Hisaki, Ichiro; Chemical communications (Cambridge, England) 56 (2020) 13369–13372; doi:10.1039/d0cc06081j

data_7127387
_publ_section_title
;
 Hydrogen-bonded organic frameworks of twisted polycyclic aromatic
 hydrocarbon.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13369
_journal_page_last               13372
_journal_paper_doi               10.1039/d0cc06081j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C54 H32 O8'
_chemical_formula_sum            'C54 H32 O8'
_chemical_formula_weight         808.80
_chemical_name_common            CPDBC
_chemical_name_systematic
'4,4',4'',4'''-(dibenzo[g,p]chrysene-2,7,10,15-tetrayl)tetrabenzoic acid'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_Hall           '-P 2ab 2bc'
_space_group_name_H-M_alt        'P n n n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   3.7618(5)
_cell_length_b                   24.323(3)
_cell_length_c                   41.416(6)
_cell_measurement_reflns_used    13822
_cell_measurement_temperature    93
_cell_measurement_theta_max      16.23
_cell_measurement_theta_min      0.58
_cell_volume                     3789.5(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SPring-8 BL02B1, PILATUS 3XCdTe 1M'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.42860
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            51032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.902
_diffrn_reflns_theta_max         16.160
_diffrn_reflns_theta_min         0.585
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 5-tert-butyl-m-xylen and N,N-dimethylformamide'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2658
_reflns_number_total             4341
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc06081j2.cif
_cod_data_source_block           CPDBC-1
_cod_depositor_comments
'Adding full bibliography for 7127387--7127388.cif.'
_cod_original_sg_symbol_H-M      'P n n n'
_cod_database_code               7127387
_shelx_res_checksum              74237
_shelx_fab_checksum              25385