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_7127388
_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      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :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            8
_cell_length_a                   47.5006(10)
_cell_length_b                   47.5006(10)
_cell_length_c                   7.4170(2)
_cell_measurement_reflns_used    12291
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.59
_cell_measurement_theta_min      1.94
_cell_volume                     16735.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'SPring-8 BL40XU, Pilatus100K, DECTRIS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.81106
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            98361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        29.120
_diffrn_reflns_theta_max         33.422
_diffrn_reflns_theta_min         1.957
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3456.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 3-carene, N,N-dimethylformamide'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     141
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3367
_reflns_number_total             5222
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc06081j2.cif
_cod_data_source_block           CPDBC-2
_cod_depositor_comments
'Adding full bibliography for 7127387--7127388.cif.'
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7127388
_shelx_res_checksum              67166
_shelx_fab_checksum              40011