Sterically crowded hydrogen-bonded hexagonal network frameworks
Hisaki, Ichiro; Ikenaka, Nobuaki; Tsuzuki, Seiji; Tohnai, Norimitsu; Materials Chemistry Frontiers 2 (2018) 338–; doi:10.1039/C7QM00544J

data_1553707
_publ_section_title
;
 Sterically crowded hydrogen-bonded hexagonal network frameworks
;
_journal_issue                   2
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              338
_journal_paper_doi               10.1039/C7QM00544J
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C72 H60 O12'
_chemical_formula_sum            'C72 H60 O12'
_chemical_formula_weight         1117.26
_chemical_name_systematic
hexakis(4-carboxy-3,5-dimethylphenyl)triphenylene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.6586(8)
_cell_angle_beta                 93.1880(8)
_cell_angle_gamma                98.3918(14)
_cell_formula_units_Z            2
_cell_length_a                   13.2528(3)
_cell_length_b                   16.2730(4)
_cell_length_c                   18.7976(4)
_cell_measurement_reflns_used    20624
_cell_measurement_temperature    213
_cell_measurement_theta_max      26.499
_cell_measurement_theta_min      2.064
_cell_volume                     3927.09(16)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix), BL38B1 SPring-8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20624
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        26.499
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.064
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF, methyl benzoate'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     769
_refine_ls_number_reflns         10145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.1263
_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          0.4032
_refine_ls_wR_factor_ref         0.4165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8503
_reflns_number_total             10145
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7qm00544j2.cif
_cod_data_source_block           TpMe-2
_cod_database_code               1553707
_shelx_res_checksum              46468
_shelx_hkl_checksum              62251
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