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_4130410
_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         'C141 H73.5 Cl25.5 O12'
_chemical_formula_sum            'C141 H73.5 Cl25.5 O12'
_chemical_formula_weight         2863.68
_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                88.620(4)
_cell_angle_beta                 87.381(5)
_cell_angle_gamma                65.012(6)
_cell_formula_units_Z            2
_cell_length_a                   15.3971(11)
_cell_length_b                   17.5779(9)
_cell_length_c                   26.0548(13)
_cell_measurement_reflns_used    8715
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.53
_cell_measurement_theta_min      2.77
_cell_volume                     6384.9(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.073
_diffrn_reflns_theta_min         2.774
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.498
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41o (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2898.00
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         49133
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.2597
_refine_ls_R_factor_gt           0.1413
_refine_ls_shift/su_max          0.010
_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          0.3875
_refine_ls_wR_factor_ref         0.4324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16661
_reflns_number_total             49133
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja6b02968_si_003.cif
_cod_data_source_block           EX-1
_cod_database_code               4130410
_shelx_res_checksum              78160
_shelx_hkl_checksum              99865