A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials.
Hisaki, Ichiro; Nakagawa, Shoichi; Ikenaka, Nobuaki; Imamura, Yutaka; Katouda, Michio; Tashiro, Motomichi; Tsuchida, Hiromu; Ogoshi, Tomoki; Sato, Hiroyasu; Tohnai, Norimitsu; Miyata, Mikiji; Journal of the American Chemical Society 138 (2016) 6617–6628; doi:10.1021/jacs.6b02968

data_4130408
_publ_section_title
;
 A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of
 C3-Symmetric \p-Conjugated Molecules: A Potential Motif of Porous Organic
 Materials.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6617
_journal_page_last               6628
_journal_paper_doi               10.1021/jacs.6b02968
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '2(C66 H36 O12), C8 H8 O2, C3 H7 N O'
_chemical_formula_sum            'C143 H87 N O27'
_chemical_formula_weight         2251.25
_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
_cell_angle_alpha                105.4740(4)
_cell_angle_beta                 103.1150(5)
_cell_angle_gamma                99.9160(9)
_cell_formula_units_Z            2
_cell_length_a                   18.2380(2)
_cell_length_b                   21.7332(2)
_cell_length_c                   21.6772(2)
_cell_measurement_reflns_used    49296
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.749
_cell_measurement_theta_min      1.328
_cell_volume                     7812.88(14)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement.details
' 1.00 degrees, 21.1 sec, detector distance 75.00 mm'
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_measurement.method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_Laue_measured_fraction_full 0.871
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49296
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.749
_diffrn_reflns_theta_min         1.328
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2336.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.655
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1616
_refine_ls_number_reflns         24657
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1204
_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          0.3683
_refine_ls_wR_factor_ref         0.3903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18592
_reflns_number_total             24655
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja6b02968_si_004.cif
_cod_data_source_block           T12-2DMF
_cod_database_code               4130408
_shelx_res_checksum              53223
_shelx_hkl_checksum              34919
_platon_squeeze_void_probe_radius 1.20