Construction of Isostructural Hydrogen-bonded Organic Frameworks: Limitations and Possibilities of Pore Expansion
Suzuki, Yuto; GUTIÉRREZ, MARIO; Tanaka, Senri; Gomez Garcia, Eduardo; Tohnai, Norimitsu; Yasuda, Nobuhiro; Matubayasi, Nobuyuki; Douhal, Abderrazzak; Hisaki, Ichiro; Chemical Science  (2021) –; doi:10.1039/D1SC02690A

data_1563672
_publ_section_title
;
 Construction of Isostructural Hydrogen-bonded Organic Frameworks:
 Limitations and Possibilities of Pore Expansion
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02690A
_journal_year                    2021
_chemical_formula_moiety         'C126 H66 N18 O12 S6'
_chemical_formula_sum            'C126 H66 N18 O12 S6'
_chemical_formula_weight         2216.33
_chemical_name_common            ThiaHAT
_chemical_name_systematic
'4,4',4'',4''',4'''',4'''''-((dipyrazino[2,3-f:2',3'-h]quinoxaline-2,3,6,7,10,11-hexaylhexakis(benzene-4,1-diyl))hexakis(benzo[c][1,2,5]thiadiazole-7,4-diyl))hexabenzoic acid'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   65.827(5)
_cell_length_b                   65.827(5)
_cell_length_c                   6.9879(7)
_cell_measurement_reflns_used    1350
_cell_measurement_temperature    95
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      1.88
_cell_volume                     26223(4)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SPring-8 BL40XU, Pilatus100K, DECTRIS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.81128
_diffrn_reflns_av_R_equivalents  0.3517
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -76
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            79883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        28.247
_diffrn_reflns_theta_max         28.247
_diffrn_reflns_theta_min         1.869
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.547
_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            yeloow
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6840.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylacetamide, 1,2,4-trichlorobenzene'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     741
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1673
_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          0.4068
_refine_ls_wR_factor_ref         0.4353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2899
_reflns_number_total             4863
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1sc02690a2.cif
_cod_data_source_block           ThiaHAT-1
_cod_original_sg_symbol_H-M      'R -3 c:H'
_cod_database_code               1563672
_shelx_res_checksum              5434
_shelx_hkl_checksum              44705
_shelx_fab_checksum              43916