#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:01:05 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232450.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_7232450
loop_
_publ_author_name
'Yao, Xiao-Qiang'
'Xiao, Guo-Bin'
'Xie, Hua'
'Qin, Dong-Dong'
'Ma, Heng-Chang'
'Liu, Jia-Cheng'
'Yan, Pen-Ji'
_publ_section_title
;
 Two triphenylamine-based luminescent metal--organic frameworks as a
 dual-functional sensor for the detection of nitroaromatic compounds and
 ofloxacin antibiotic
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2559
_journal_paper_doi               10.1039/C8CE02122H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C34 H31 N7 O7 Zn'
_chemical_formula_weight         715.03
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-17 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.632(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.772(5)
_cell_length_b                   30.453(14)
_cell_length_c                   10.404(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3330(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.8318
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0710
_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)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                3384
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce02122h2.cif
_cod_data_source_block           yao_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7232449--7232450.cif.'
_cod_database_code               7232450
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6295(5) 0.96895(17) 0.9123(5) 0.0526(14) Uani 1 1 d U
H1 H 0.5625 0.9858 0.9286 0.063 Uiso 1 1 calc R
C2 C 0.6223(5) 0.92648(17) 0.8814(5) 0.0492(13) Uani 1 1 d U
H2 H 0.5509 0.9086 0.8711 0.059 Uiso 1 1 calc R
C3 C 0.8149(4) 0.95036(15) 0.8881(5) 0.0422(12) Uani 1 1 d U
H3 H 0.8999 0.9512 0.8827 0.051 Uiso 1 1 calc R
C4 C 0.5634(5) 1.10149(16) 0.8482(5) 0.0497(13) Uani 1 1 d U
H4 H 0.5554 1.1055 0.9347 0.060 Uiso 1 1 calc R
C5 C 0.5229(8) 1.1043(3) 0.6368(7) 0.131(3) Uani 1 1 d U
H5 H 0.4854 1.1095 0.5488 0.157 Uiso 1 1 calc R
C6 C 0.6294(7) 1.0803(3) 0.6859(8) 0.118(3) Uani 1 1 d U
H6 H 0.6793 1.0670 0.6345 0.141 Uiso 1 1 calc R
C7 C 1.3956(6) 0.7455(2) 0.4913(7) 0.089(2) Uani 1 1 d U
H7 H 1.4143 0.7733 0.5278 0.107 Uiso 1 1 calc R
C8 C 1.4549(7) 0.7238(3) 0.4076(8) 0.096(2) Uani 1 1 d U
H8 H 1.5233 0.7352 0.3773 0.116 Uiso 1 1 calc R
C9 C 1.3111(6) 0.6816(2) 0.4355(6) 0.0728(17) Uani 1 1 d U
H9 H 1.2568 0.6576 0.4291 0.087 Uiso 1 1 calc R
C10 C 1.2057(5) 0.72544(17) 0.5816(6) 0.0513(13) Uani 1 1 d U
C11 C 1.1644(5) 0.69219(18) 0.6511(5) 0.0539(14) Uani 1 1 d U
H11 H 1.2053 0.6651 0.6595 0.065 Uiso 1 1 calc R
C12 C 1.0621(5) 0.69902(16) 0.7082(5) 0.0495(13) Uani 1 1 d U
H12 H 1.0346 0.6765 0.7555 0.059 Uiso 1 1 calc R
C13 C 0.9997(4) 0.73932(16) 0.6958(5) 0.0444(12) Uani 1 1 d U
C14 C 1.0442(5) 0.77231(16) 0.6293(5) 0.0482(12) Uani 1 1 d U
H14 H 1.0049 0.7997 0.6224 0.058 Uiso 1 1 calc R
C15 C 1.1475(5) 0.76546(18) 0.5717(5) 0.0558(14) Uani 1 1 d U
H15 H 1.1770 0.7882 0.5265 0.067 Uiso 1 1 calc R
C16 C 0.8026(5) 0.71117(15) 0.7513(5) 0.0443(12) Uani 1 1 d U
C17 C 0.7584(5) 0.68538(17) 0.6446(5) 0.0570(14) Uani 1 1 d U
H17 H 0.7906 0.6889 0.5693 0.068 Uiso 1 1 calc R
C18 C 0.6674(5) 0.65428(18) 0.6466(6) 0.0615(15) Uani 1 1 d U
H18 H 0.6390 0.6365 0.5733 0.074 Uiso 1 1 calc R
C19 C 0.6173(5) 0.64912(15) 0.7571(5) 0.0481(13) Uani 1 1 d U
C20 C 0.6638(5) 0.67352(17) 0.8670(5) 0.0557(14) Uani 1 1 d U
H20 H 0.6327 0.6697 0.9429 0.067 Uiso 1 1 calc R
C21 C 0.7580(5) 0.70402(17) 0.8637(6) 0.0564(14) Uani 1 1 d U
H21 H 0.7921 0.7201 0.9392 0.068 Uiso 1 1 calc R
C22 C 0.8535(4) 0.78825(15) 0.7796(5) 0.0411(11) Uani 1 1 d U
C23 C 0.9393(4) 0.81659(15) 0.8551(5) 0.0435(12) Uani 1 1 d U
H23 H 1.0230 0.8076 0.8856 0.052 Uiso 1 1 calc R
C24 C 0.9036(4) 0.85761(15) 0.8861(5) 0.0413(12) Uani 1 1 d U
H24 H 0.9617 0.8760 0.9399 0.050 Uiso 1 1 calc R
C25 C 0.7802(4) 0.87152(14) 0.8365(5) 0.0379(11) Uani 1 1 d U
C26 C 0.6948(5) 0.84407(16) 0.7611(5) 0.0497(13) Uani 1 1 d U
H26 H 0.6116 0.8535 0.7293 0.060 Uiso 1 1 calc R
C27 C 0.7301(5) 0.80252(16) 0.7313(5) 0.0476(12) Uani 1 1 d U
H27 H 0.6712 0.7841 0.6788 0.057 Uiso 1 1 calc R
C28 C 0.9742(6) 1.0499(2) 0.7708(6) 0.0641(16) Uani 1 1 d U
C29 C 1.0928(5) 1.0641(2) 0.7252(6) 0.0697(16) Uani 1 1 d U
H29A H 1.1195 1.0925 0.7631 0.084 Uiso 1 1 calc R
H29B H 1.1606 1.0433 0.7588 0.084 Uiso 1 1 calc R
C30 C 1.0762(6) 1.0669(2) 0.5816(6) 0.0769(17) Uani 1 1 d U
H30A H 1.0446 1.0390 0.5432 0.092 Uiso 1 1 calc R
H30B H 1.1586 1.0719 0.5610 0.092 Uiso 1 1 calc R
C31 C 0.9858(7) 1.1029(2) 0.5180(6) 0.0777(18) Uani 1 1 d U
H31A H 0.9125 1.1028 0.5581 0.093 Uiso 1 1 calc R
H31B H 1.0282 1.1310 0.5379 0.093 Uiso 1 1 calc R
C32 C 0.9393(7) 1.0995(2) 0.3715(6) 0.085(2) Uani 1 1 d U
H32A H 0.8983 1.1269 0.3390 0.102 Uiso 1 1 calc R
H32B H 1.0122 1.0957 0.3319 0.102 Uiso 1 1 calc R
C33 C 0.8517(7) 1.0641(2) 1.3290(6) 0.089(2) Uani 1 1 d U
H33A H 0.7855 1.0656 1.3788 0.107 Uiso 1 1 calc R
H33B H 0.8968 1.0367 1.3516 0.107 Uiso 1 1 calc R
C34 C 0.7887(6) 1.0628(2) 1.1842(7) 0.0677(16) Uani 1 1 d U
N1 N 0.7517(4) 0.98443(13) 0.9165(4) 0.0470(11) Uani 1 1 d .
N2 N 0.7427(3) 0.91427(12) 0.8679(4) 0.0406(10) Uani 1 1 d .
N3 N 0.6528(4) 1.07823(13) 0.8156(5) 0.0538(12) Uani 1 1 d .
N4 N 0.4840(4) 1.11909(14) 0.7435(4) 0.0572(12) Uani 1 1 d .
N5 N 1.4040(6) 0.6841(2) 0.3731(6) 0.0915(18) Uani 1 1 d .
N6 N 1.3017(4) 0.71709(16) 0.5098(5) 0.0624(13) Uani 1 1 d .
N7 N 0.8909(4) 0.74567(12) 0.7505(4) 0.0473(11) Uani 1 1 d .
O1 O 0.9543(4) 1.06737(16) 0.8724(5) 0.0858(13) Uani 1 1 d U
O2 O 0.8995(4) 1.02397(15) 0.7024(5) 0.0890(13) Uani 1 1 d U
O3 O 0.6741(4) 1.05332(19) 1.1504(5) 0.1052(17) Uani 1 1 d U
O4 O 0.8582(4) 1.06810(14) 1.1050(4) 0.0740(12) Uani 1 1 d U
O5 O 0.6753(5) 0.9726(2) 0.5780(5) 0.1205(17) Uani 1 1 d U
O6 O 0.3865(6) 0.8536(2) 0.6168(7) 0.149(2) Uani 1 1 d U
O7 O 0.5684(6) 0.0341(4) 0.3756(7) 0.257(6) Uani 1 1 d .
Zn1 Zn 0.80267(5) 1.047248(18) 0.92692(6) 0.0466(2) 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C2 C1 N1 110.0(4) . .
C1 C2 N2 106.2(4) . .
N1 C3 N2 112.0(4) . .
N3 C4 N4 112.5(5) . .
N4 C5 C6 105.0(6) . .
N3 C6 C5 111.5(6) . .
C8 C7 N6 104.3(7) . .
C7 C8 N5 112.8(7) . .
N5 C9 N6 113.5(6) . .
C15 C10 C11 120.2(5) . .
C15 C10 N6 119.6(5) . .
C11 C10 N6 120.0(5) . .
C12 C11 C10 119.8(5) . .
C11 C12 C13 120.6(5) . .
C14 C13 C12 118.6(5) . .
C14 C13 N7 120.9(4) . .
C12 C13 N7 120.4(4) . .
C13 C14 C15 120.7(5) . .
C10 C15 C14 119.9(5) . .
C17 C16 C21 118.6(5) . .
C17 C16 N7 122.6(5) . .
C21 C16 N7 118.8(5) . .
C16 C17 C18 120.8(5) . .
C17 C18 C19 120.2(5) . .
C20 C19 C18 119.8(5) . .
C20 C19 N4 119.6(5) . 2_646
C18 C19 N4 120.6(5) . 2_646
C19 C20 C21 118.8(5) . .
C16 C21 C20 121.5(5) . .
C23 C22 C27 118.8(4) . .
C23 C22 N7 120.7(4) . .
C27 C22 N7 120.5(4) . .
C24 C23 C22 121.3(4) . .
C23 C24 C25 119.3(4) . .
C26 C25 C24 120.1(4) . .
C26 C25 N2 120.4(4) . .
C24 C25 N2 119.6(4) . .
C25 C26 C27 120.7(5) . .
C26 C27 C22 119.8(5) . .
O2 C28 O1 123.4(6) . .
O2 C28 C29 119.2(6) . .
O1 C28 C29 117.2(6) . .
C30 C29 C28 114.2(5) . .
C29 C30 C31 114.2(6) . .
C32 C31 C30 115.6(6) . .
C33 C32 C31 114.6(6) 1_554 .
C32 C33 C34 116.7(6) 1_556 .
O3 C34 O4 123.3(6) . .
O3 C34 C33 119.5(6) . .
O4 C34 C33 117.0(6) . .
C3 N1 C1 105.0(4) . .
C3 N1 Zn1 128.6(3) . .
C1 N1 Zn1 125.2(3) . .
C3 N2 C2 106.8(4) . .
C3 N2 C25 127.2(4) . .
C2 N2 C25 126.0(4) . .
C4 N3 C6 104.8(5) . .
C4 N3 Zn1 130.9(4) . .
C6 N3 Zn1 124.2(4) . .
C5 N4 C4 106.1(5) . .
C5 N4 C19 126.0(5) . 2_656
C4 N4 C19 127.8(5) . 2_656
C9 N5 C8 103.4(6) . .
C9 N6 C7 106.0(5) . .
C9 N6 C10 126.8(5) . .
C7 N6 C10 126.9(5) . .
C22 N7 C13 120.6(4) . .
C22 N7 C16 117.2(4) . .
C13 N7 C16 120.9(4) . .
C28 O1 Zn1 115.2(4) . .
C34 O4 Zn1 119.4(4) . .
O4 Zn1 O1 94.18(18) . .
O4 Zn1 N1 113.20(17) . .
O1 Zn1 N1 121.88(19) . .
O4 Zn1 N3 116.23(19) . .
O1 Zn1 N3 107.8(2) . .
N1 Zn1 N3 104.09(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.331(7) .
C1 N1 1.390(6) .
C2 N2 1.385(6) .
C3 N1 1.309(6) .
C3 N2 1.336(6) .
C4 N3 1.298(6) .
C4 N4 1.342(6) .
C5 N4 1.346(8) .
C5 C6 1.362(9) .
C6 N3 1.319(8) .
C7 C8 1.358(9) .
C7 N6 1.377(7) .
C8 N5 1.344(9) .
C9 N5 1.309(7) .
C9 N6 1.345(7) .
C10 C15 1.364(7) .
C10 C11 1.373(7) .
C10 N6 1.425(7) .
C11 C12 1.377(7) .
C12 C13 1.392(6) .
C13 C14 1.365(7) .
C13 N7 1.424(6) .
C14 C15 1.391(7) .
C16 C17 1.358(7) .
C16 C21 1.375(7) .
C16 N7 1.419(6) .
C17 C18 1.367(7) .
C18 C19 1.381(7) .
C19 C20 1.364(7) .
C19 N4 1.423(6) 2_646
C20 C21 1.382(7) .
C22 C23 1.378(6) .
C22 C27 1.384(6) .
C22 N7 1.410(6) .
C23 C24 1.366(6) .
C24 C25 1.383(6) .
C25 C26 1.358(6) .
C25 N2 1.422(6) .
C26 C27 1.376(6) .
C28 O2 1.236(7) .
C28 O1 1.243(7) .
C28 C29 1.519(8) .
C29 C30 1.467(8) .
C30 C31 1.519(8) .
C31 C32 1.500(8) .
C32 C33 1.436(8) 1_554
C33 C32 1.436(8) 1_556
C33 C34 1.511(8) .
C34 O3 1.241(7) .
C34 O4 1.240(7) .
N1 Zn1 1.987(4) .
N3 Zn1 2.005(4) .
N4 C19 1.423(6) 2_656
O1 Zn1 1.942(4) .
O4 Zn1 1.926(4) .
