#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/43/7214338.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_7214338
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
_publ_section_title
;
 2D → 2D Parallel interpenetration of (4,4) sheets constructed
 from a ditopic bis(4,2′:6′,4′′-terpyridine)
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3494
_journal_paper_doi               10.1039/c4ce00324a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C52 H56 N6 O2'
_chemical_formula_sum            'C52 H56 N6 O2'
_chemical_formula_weight         797.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.571(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3440(8)
_cell_length_b                   11.0423(7)
_cell_length_c                   14.6607(9)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.77
_cell_measurement_theta_min      5.01
_cell_volume                     2160.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.475
_diffrn_reflns_theta_min         5.014
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0569P)²+0.7187P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3425
_reflns_number_total             3923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00324a2.cif
_cod_data_source_block           3t
_cod_database_code               7214338
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.30421(7) 0.02447(8) 0.55832(6) 0.0308(2) Uani 1 1 d . .
N1 N 0.82639(10) -0.54031(12) 0.16791(9) 0.0434(3) Uani 1 1 d . .
N2 N 0.66097(8) -0.47478(10) 0.47140(7) 0.0268(2) Uani 1 1 d . .
N3 N 0.55798(9) -0.70443(11) 0.75353(8) 0.0353(3) Uani 1 1 d . .
C1 C 0.78164(13) -0.43225(15) 0.16602(10) 0.0455(4) Uani 1 1 d . .
H1A H 0.7823 -0.3881 0.1104 0.055 Uiso 1 1 calc R U
C2 C 0.73419(12) -0.38033(14) 0.24004(10) 0.0407(4) Uani 1 1 d . .
H2A H 0.7046 -0.3024 0.2347 0.049 Uiso 1 1 calc R U
C3 C 0.73014(10) -0.44307(12) 0.32219(9) 0.0295(3) Uani 1 1 d . .
C4 C 0.77593(10) -0.55594(13) 0.32462(10) 0.0338(3) Uani 1 1 d . .
H4A H 0.7752 -0.6030 0.3788 0.041 Uiso 1 1 calc R U
C5 C 0.82267(11) -0.59921(14) 0.24744(10) 0.0397(3) Uani 1 1 d . .
H5A H 0.8543 -0.6761 0.2512 0.048 Uiso 1 1 calc R U
C6 C 0.67661(9) -0.39503(12) 0.40363(8) 0.0268(3) Uani 1 1 d . .
C7 C 0.64310(9) -0.27579(11) 0.40734(8) 0.0267(3) Uani 1 1 d . .
H7A H 0.6572 -0.2213 0.3590 0.032 Uiso 1 1 calc R U
C8 C 0.58879(9) -0.23717(11) 0.48238(8) 0.0261(3) Uani 1 1 d . .
C9 C 0.57230(9) -0.32023(11) 0.55202(8) 0.0262(3) Uani 1 1 d . .
H9A H 0.5356 -0.2971 0.6044 0.031 Uiso 1 1 calc R U
C10 C 0.60993(9) -0.43723(11) 0.54452(8) 0.0254(3) Uani 1 1 d . .
C11 C 0.61381(11) -0.72756(12) 0.68036(9) 0.0343(3) Uani 1 1 d . .
H11A H 0.6415 -0.8064 0.6745 0.041 Uiso 1 1 calc R U
C12 C 0.63388(10) -0.64412(12) 0.61253(9) 0.0301(3) Uani 1 1 d . .
H12A H 0.6752 -0.6657 0.5627 0.036 Uiso 1 1 calc R U
C13 C 0.59318(9) -0.52849(11) 0.61786(8) 0.0264(3) Uani 1 1 d . .
C14 C 0.53502(10) -0.50310(12) 0.69408(9) 0.0298(3) Uani 1 1 d . .
H14A H 0.5057 -0.4253 0.7015 0.036 Uiso 1 1 calc R U
C15 C 0.52050(11) -0.59250(13) 0.75872(9) 0.0336(3) Uani 1 1 d . .
H15A H 0.4812 -0.5729 0.8103 0.040 Uiso 1 1 calc R U
C16 C 0.54468(10) -0.11404(11) 0.48908(8) 0.0258(3) Uani 1 1 d . .
C17 C 0.44555(10) -0.10311(11) 0.51756(8) 0.0264(3) Uani 1 1 d . .
H17A H 0.4079 -0.1744 0.5292 0.032 Uiso 1 1 calc R U
C18 C 0.40052(10) 0.00884(11) 0.52936(8) 0.0259(3) Uani 1 1 d . .
C19 C 0.24413(10) -0.08102(12) 0.57594(9) 0.0334(3) Uani 1 1 d . .
H19A H 0.2828 -0.1409 0.6121 0.040 Uiso 1 1 calc R U
H19B H 0.2227 -0.1194 0.5179 0.040 Uiso 1 1 calc R U
C20 C 0.15419(11) -0.03822(14) 0.62859(10) 0.0376(3) Uani 1 1 d . .
H20A H 0.1052 -0.1052 0.6329 0.045 Uiso 1 1 calc R U
H20B H 0.1216 0.0292 0.5950 0.045 Uiso 1 1 calc R U
C21 C 0.18237(11) 0.00456(16) 0.72460(11) 0.0429(4) Uani 1 1 d . .
H21A H 0.2102 -0.0651 0.7590 0.051 Uiso 1 1 calc R U
H21B H 0.2361 0.0660 0.7197 0.051 Uiso 1 1 calc R U
C22 C 0.09780(12) 0.05788(18) 0.77827(11) 0.0496(4) Uani 1 1 d . .
H22A H 0.0431 -0.0025 0.7814 0.060 Uiso 1 1 calc R U
H22B H 0.0715 0.1293 0.7450 0.060 Uiso 1 1 calc R U
C23 C 0.12564(12) 0.09623(16) 0.87449(11) 0.0467(4) Uani 1 1 d . .
H23A H 0.1480 0.0239 0.9089 0.056 Uiso 1 1 calc R U
H23B H 0.1830 0.1529 0.8716 0.056 Uiso 1 1 calc R U
C24 C 0.04219(13) 0.15629(18) 0.92624(11) 0.0519(4) Uani 1 1 d . .
H24A H 0.0244 0.2326 0.8945 0.062 Uiso 1 1 calc R U
H24B H -0.0173 0.1028 0.9234 0.062 Uiso 1 1 calc R U
C25 C 0.06378(13) 0.18515(19) 1.02438(12) 0.0556(5) Uani 1 1 d . .
H25A H 0.1208 0.2425 1.0275 0.067 Uiso 1 1 calc R U
H25B H 0.0847 0.1099 1.0559 0.067 Uiso 1 1 calc R U
C26 C -0.02317(15) 0.2391(2) 1.07440(14) 0.0659(5) Uani 1 1 d . .
H26A H -0.0384 0.3193 1.0492 0.099 Uiso 1 1 calc R U
H26B H -0.0060 0.2468 1.1393 0.099 Uiso 1 1 calc R U
H26C H -0.0819 0.1865 1.0673 0.099 Uiso 1 1 calc R U
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
C18 O1 C19 118.70(10) . .
C1 N1 C5 115.64(12) . .
C10 N2 C6 118.13(11) . .
C15 N3 C11 115.75(12) . .
N1 C1 C2 124.15(15) . .
N1 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C1 C2 C3 119.60(14) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C4 C3 C2 116.64(12) . .
C4 C3 C6 120.79(12) . .
C2 C3 C6 122.54(12) . .
C5 C4 C3 119.42(13) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 124.53(14) . .
N1 C5 H5A 117.7 . .
C4 C5 H5A 117.7 . .
N2 C6 C7 122.55(11) . .
N2 C6 C3 115.88(11) . .
C7 C6 C3 121.55(11) . .
C8 C7 C6 119.42(12) . .
C8 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
C7 C8 C9 117.77(12) . .
C7 C8 C16 122.89(11) . .
C9 C8 C16 119.29(11) . .
C10 C9 C8 119.63(11) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
N2 C10 C9 122.48(11) . .
N2 C10 C13 116.61(11) . .
C9 C10 C13 120.90(11) . .
N3 C11 C12 124.25(13) . .
N3 C11 H11A 117.9 . .
C12 C11 H11A 117.9 . .
C11 C12 C13 119.52(12) . .
C11 C12 H12A 120.2 . .
C13 C12 H12A 120.2 . .
C12 C13 C14 116.77(12) . .
C12 C13 C10 121.23(12) . .
C14 C13 C10 122.00(11) . .
C15 C14 C13 119.21(12) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
N3 C15 C14 124.49(13) . .
N3 C15 H15A 117.8 . .
C14 C15 H15A 117.8 . .
C17 C16 C18 118.95(12) . 3_656
C17 C16 C8 118.43(11) . .
C18 C16 C8 122.59(11) 3_656 .
C18 C17 C16 121.84(12) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
O1 C18 C17 124.12(11) . .
O1 C18 C16 116.68(11) . 3_656
C17 C18 C16 119.20(12) . 3_656
O1 C19 C20 106.60(11) . .
O1 C19 H19A 110.4 . .
C20 C19 H19A 110.4 . .
O1 C19 H19B 110.4 . .
C20 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
C19 C20 C21 112.22(12) . .
C19 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C22 C21 C20 115.11(13) . .
C22 C21 H21A 108.5 . .
C20 C21 H21A 108.5 . .
C22 C21 H21B 108.5 . .
C20 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C21 C22 C23 114.75(14) . .
C21 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C24 C23 C22 114.58(14) . .
C24 C23 H23A 108.6 . .
C22 C23 H23A 108.6 . .
C24 C23 H23B 108.6 . .
C22 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
C25 C24 C23 116.16(14) . .
C25 C24 H24A 108.2 . .
C23 C24 H24A 108.2 . .
C25 C24 H24B 108.2 . .
C23 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
C24 C25 C26 114.27(16) . .
C24 C25 H25A 108.7 . .
C26 C25 H25A 108.7 . .
C24 C25 H25B 108.7 . .
C26 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C18 1.3684(16) .
O1 C19 1.4390(16) .
N1 C1 1.335(2) .
N1 C5 1.336(2) .
N2 C10 1.3414(16) .
N2 C6 1.3455(17) .
N3 C15 1.3358(18) .
N3 C11 1.3368(19) .
C1 C2 1.386(2) .
C1 H1A 0.9500 .
C2 C3 1.391(2) .
C2 H2A 0.9500 .
C3 C4 1.388(2) .
C3 C6 1.4947(18) .
C4 C5 1.383(2) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.3918(18) .
C7 C8 1.3905(18) .
C7 H7A 0.9500 .
C8 C9 1.3915(18) .
C8 C16 1.4852(17) .
C9 C10 1.3908(18) .
C9 H9A 0.9500 .
C10 C13 1.4921(17) .
C11 C12 1.3838(19) .
C11 H11A 0.9500 .
C12 C13 1.3900(18) .
C12 H12A 0.9500 .
C13 C14 1.3954(18) .
C14 C15 1.3834(19) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.3964(18) .
C16 C18 1.4003(18) 3_656
C17 C18 1.3861(18) .
C17 H17A 0.9500 .
C18 C16 1.4003(18) 3_656
C19 C20 1.5093(19) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.528(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.502(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.516(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.507(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.499(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.502(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198117
