#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:15:34 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/97/7119725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7119725
loop_
_publ_author_name
'Yan, Wenqing'
'Yu, Xiaopeng'
'Yan, Tao'
'Wu, Doufeng'
'Ning, Erlong'
'Qi, Yi'
'Han, Ying-Feng'
'Li, Qiaowei'
_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
_chemical_name_systematic
; 
 ? 
;
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.1427P)²+0.1480P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3333 0.6667 0.8460(3) 0.0289(6) Uani 1 3 d S
H1 H 0.3333 0.6667 0.9498 0.035 Uiso 1 3 calc SR
C2 C 0.3333 0.6667 0.5760(3) 0.0291(6) Uani 1 3 d S
H2 H 0.3333 0.6667 0.4722 0.035 Uiso 1 3 calc SR
C3 C 0.24966(11) 0.60234(10) 0.78619(17) 0.0275(4) Uani 1 1 d .
C4 C 0.18047(12) 0.54767(12) 0.86058(18) 0.0332(4) Uani 1 1 d .
H4 H 0.1804 0.5473 0.9592 0.040 Uiso 1 1 calc R
C5 C 0.11007(12) 0.49256(13) 0.7840(2) 0.0361(4) Uani 1 1 d .
C6 C -0.01076(13) 0.39728(15) 0.7114(3) 0.0470(5) Uani 1 1 d .
H6 H -0.0672 0.3532 0.7115 0.056 Uiso 1 1 calc R
C7 C 0.24996(11) 0.60246(10) 0.63791(17) 0.0279(4) Uani 1 1 d .
C8 C 0.17980(12) 0.54741(11) 0.56200(18) 0.0320(4) Uani 1 1 d .
H8 H 0.1795 0.5474 0.4634 0.038 Uiso 1 1 calc R
C9 C 0.11001(13) 0.49227(13) 0.6389(2) 0.0368(4) Uani 1 1 d .
C11 C 0.71946(14) 0.24088(14) 0.7122(3) 0.0504(5) Uani 1 1 d .
H11 H 0.6704 0.2452 0.7087 0.060 Uiso 1 1 calc R
C12 C 0.6214(4) 0.0939(3) 0.7198(11) 0.170(3) Uani 1 1 d DU
H12A H 0.6059 0.0744 0.8167 0.204 Uiso 1 1 calc R
H12B H 0.5823 0.1117 0.6854 0.204 Uiso 1 1 calc R
C13 C 0.7573(8) 0.1464(9) 0.9891(16) 0.268(7) Uani 1 1 d DU
H13A H 0.8094 0.1488 1.0176 0.401 Uiso 1 1 calc R
H13B H 0.7102 0.0903 1.0066 0.401 Uiso 1 1 calc R
H13C H 0.7498 0.1873 1.0423 0.401 Uiso 1 1 calc R
C14 C 0.7615(10) 0.1669(12) 0.8294(15) 0.270(8) Uani 1 1 d DU
H14A H 0.8088 0.2249 0.8257 0.323 Uiso 1 1 calc R
H14B H 0.7838 0.1326 0.7899 0.323 Uiso 1 1 calc R
C15 C 0.6138(7) 0.0244(7) 0.6330(14) 0.253(6) Uani 1 1 d DU
H15A H 0.5562 -0.0221 0.6364 0.380 Uiso 1 1 calc R
H15B H 0.6516 0.0059 0.6683 0.380 Uiso 1 1 calc R
H15C H 0.6287 0.0435 0.5369 0.380 Uiso 1 1 calc R
N1 N 0.03148(11) 0.43032(12) 0.8260(2) 0.0430(4) Uani 1 1 d .
H1A H 0.0137 0.4160 0.9118 0.052 Uiso 1 1 calc R
N2 N 0.03164(12) 0.43032(12) 0.5961(2) 0.0444(5) Uani 1 1 d .
N3 N 0.7083(2) 0.1665(2) 0.7167(10) 0.184(4) Uani 1 1 d D
O1 O 0.78523(10) 0.30624(10) 0.71188(19) 0.0522(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 C1 C3 106.50(12) 3_565 .
C3 C1 C3 106.50(12) 3_565 2_665
C3 C1 C3 106.50(12) . 2_665
C7 C2 C7 105.64(13) 3_565 .
C7 C2 C7 105.64(13) 3_565 2_665
C7 C2 C7 105.64(13) . 2_665
C4 C3 C7 121.68(16) . .
C4 C3 C1 126.18(17) . .
C7 C3 C1 112.12(16) . .
C3 C4 C5 116.61(17) . .
N1 C5 C9 106.87(18) . .
N1 C5 C4 131.14(18) . .
C9 C5 C4 121.99(18) . .
N1 C6 N2 114.46(19) . .
C8 C7 C3 121.54(16) . .
C8 C7 C2 125.20(17) . .
C3 C7 C2 113.25(16) . .
C7 C8 C9 116.15(17) . .
N2 C9 C8 130.58(18) . .
N2 C9 C5 107.38(18) . .
C8 C9 C5 122.03(18) . .
O1 C11 N3 127.7(3) . .
C15 C12 N3 111.3(7) . .
N3 C14 C13 140.4(14) . .
C6 N1 C5 105.84(18) . .
C6 N2 C9 105.44(19) . .
C11 N3 C14 105.8(10) . .
C11 N3 C12 119.2(4) . .
C14 N3 C12 114.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.5172(19) 3_565
C1 C3 1.5172(19) .
C1 C3 1.5172(19) 2_665
C2 C7 1.521(2) 3_565
C2 C7 1.521(2) .
C2 C7 1.521(2) 2_665
C3 C4 1.371(3) .
C3 C7 1.428(2) .
C4 C5 1.397(3) .
C5 N1 1.389(3) .
C5 C9 1.397(3) .
C6 N1 1.314(3) .
C6 N2 1.320(3) .
C7 C8 1.391(2) .
C8 C9 1.393(3) .
C9 N2 1.387(3) .
C11 O1 1.213(3) .
C11 N3 1.286(4) .
C12 C15 1.480(7) .
C12 N3 1.492(6) .
C13 C14 1.577(9) .
C14 N3 1.464(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.014 1192 361 ' '
