A triptycene-based porous hydrogen-bonded organic framework for guest incorporation with tailored fitting.
Yan, Wenqing; Yu, Xiaopeng; Yan, Tao; Wu, Doufeng; Ning, Erlong; Qi, Yi; Han, Ying-Feng; Li, Qiaowei; Chemical communications (Cambridge, England) 53 (2017) 3677–3680; doi:10.1039/c7cc00557a

data_7119725
_publ_section_title
;
 A triptycene-based porous hydrogen-bonded organic framework for guest
 incorporation with tailored fitting.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3677
_journal_page_last               3680
_journal_paper_doi               10.1039/c7cc00557a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C23 H14 N6, 3(C5 H11 N O)'
_chemical_formula_sum            'C38 H47 N9 O3'
_chemical_formula_weight         677.85
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.5004(4)
_cell_length_b                   18.5004(4)
_cell_length_c                   9.6325(5)
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      2.76
_cell_volume                     2855.17(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27233
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             724
_exptl_crystal_size_max          10.2
_exptl_crystal_size_mid          2.2
_exptl_crystal_size_min          2.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1427P)^2^+0.1480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                3316
_reflns_number_total             3479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc00557a2.cif
_cod_data_source_block           60928work1p31c
_cod_depositor_comments          'Adding full bibliography for 7119725.cif.'
_cod_original_sg_symbol_H-M      P3(1)c
_cod_database_code               7119725