#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:30:05 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058073.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_7058073
loop_
_publ_author_name
'Guo, Xiao-Yu'
'Dong, Zhen-Peng'
'Zhao, Fei'
'Liu, Zhi-Liang'
'Wang, Yan-Qin'
_publ_section_title
;
 Zinc(ii)--organic framework as a multi-responsive photoluminescence
 sensor for efficient and recyclable detection of pesticide
 2,6-dichloro-4-nitroaniline, Fe(iii) and Cr(vi)
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2353
_journal_paper_doi               10.1039/C8NJ05647A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C26 H18 N7 O3 Zn'
_chemical_formula_weight         541.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-30 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                108.994(13)
_cell_angle_beta                 101.343(12)
_cell_angle_gamma                97.790(9)
_cell_formula_units_Z            2
_cell_length_a                   9.1505(10)
_cell_length_b                   10.4512(11)
_cell_length_c                   13.869(2)
_cell_measurement_reflns_used    1706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7050
_cell_measurement_theta_min      3.5300
_cell_volume                     1200.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4297
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.250
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_min         3.488
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0922
_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)+(0.1118P)²+4.2726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2567
_refine_ls_wR_factor_ref         0.2778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3036
_reflns_number_total             4297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj05647a2.cif
_cod_data_source_block           exp_8183_tw
_cod_depositor_comments          'Adding full bibliography for 7058073.cif.'
_cod_database_code               7058073
_shelx_shelxl_version_number     2014/7
_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   0.870
_shelx_estimated_absorpt_t_max   0.885
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.80796(14) 1.14769(11) 0.77770(9) 0.0351(4) Uani 1 1 d . .
N1 N 0.6535(8) 0.9666(7) 0.6935(6) 0.0372(16) Uani 1 1 d . .
N2 N 0.2473(8) 0.5307(7) 0.5643(5) 0.0347(16) Uani 1 1 d . .
N3 N -0.1057(8) 0.2408(7) 0.6851(6) 0.0359(16) Uani 1 1 d . .
N4 N 0.2322(10) 0.0454(9) -0.1303(7) 0.055(2) Uani 1 1 d . .
N5 N 0.1711(10) -0.0209(9) -0.2355(7) 0.051(2) Uani 1 1 d . .
N6 N 0.0360(10) 0.0034(8) -0.2636(6) 0.048(2) Uani 1 1 d . .
N7 N 0.0009(8) 0.0834(7) -0.1780(6) 0.0386(17) Uani 1 1 d . .
O1 O 0.5760(9) 1.2774(8) 0.7568(5) 0.0572(19) Uani 1 1 d . .
O2 O 0.7465(8) 1.2730(7) 0.8921(5) 0.0508(17) Uani 1 1 d . .
O3 O 0.2903(12) 0.1180(12) 0.6175(7) 0.104(4) Uani 1 1 d . .
H3C H 0.2515 0.0771 0.6534 0.125 Uiso 1 1 d R U
H3D H 0.3770 0.1680 0.6553 0.125 Uiso 1 1 d R U
C1 C 0.5320(11) 0.9268(10) 0.7263(7) 0.048(2) Uani 1 1 d . .
H1 H 0.5191 0.9844 0.7897 0.058 Uiso 1 1 calc R U
C2 C 0.4272(11) 0.8058(9) 0.6709(7) 0.044(2) Uani 1 1 d . .
H2 H 0.3463 0.7809 0.6972 0.052 Uiso 1 1 calc R U
C3 C 0.4422(9) 0.7201(8) 0.5750(7) 0.0318(18) Uani 1 1 d . .
C4 C 0.5647(10) 0.7606(9) 0.5409(7) 0.039(2) Uani 1 1 d . .
H4 H 0.5777 0.7057 0.4767 0.047 Uiso 1 1 calc R U
C5 C 0.6685(10) 0.8819(9) 0.6014(7) 0.040(2) Uani 1 1 d . .
H5 H 0.7525 0.9064 0.5777 0.048 Uiso 1 1 calc R U
C6 C 0.3276(9) 0.5865(8) 0.5110(7) 0.0305(17) Uani 1 1 d . .
C7 C 0.3055(10) 0.5301(8) 0.4031(7) 0.0361(19) Uani 1 1 d . .
H7 H 0.3632 0.5735 0.3697 0.043 Uiso 1 1 calc R U
C8 C 0.1976(10) 0.4093(9) 0.3445(7) 0.0350(19) Uani 1 1 d . .
C9 C 0.1098(10) 0.3531(8) 0.3998(7) 0.0349(19) Uani 1 1 d . .
H9 H 0.0317 0.2749 0.3635 0.042 Uiso 1 1 calc R U
C10 C 0.1399(9) 0.4138(8) 0.5067(6) 0.0307(17) Uani 1 1 d . .
C11 C 0.0541(9) 0.3544(8) 0.5697(6) 0.0297(17) Uani 1 1 d . .
C12 C 0.0873(10) 0.4123(9) 0.6774(7) 0.040(2) Uani 1 1 d . .
H12 H 0.1652 0.4906 0.7138 0.048 Uiso 1 1 calc R U
C13 C 0.0052(11) 0.3545(9) 0.7319(7) 0.044(2) Uani 1 1 d . .
H13 H 0.0284 0.3968 0.8050 0.053 Uiso 1 1 calc R U
C14 C -0.1385(11) 0.1845(9) 0.5816(7) 0.042(2) Uani 1 1 d . .
H14 H -0.2160 0.1053 0.5478 0.050 Uiso 1 1 calc R U
C15 C -0.0638(11) 0.2364(9) 0.5202(7) 0.042(2) Uani 1 1 d . .
H15 H -0.0917 0.1935 0.4471 0.050 Uiso 1 1 calc R U
C16 C 0.1728(10) 0.3381(8) 0.2292(7) 0.0363(19) Uani 1 1 d . .
C17 C 0.2982(10) 0.3364(10) 0.1852(7) 0.042(2) Uani 1 1 d . .
H17 H 0.3945 0.3864 0.2275 0.051 Uiso 1 1 calc R U
C18 C 0.2803(11) 0.2614(10) 0.0799(7) 0.043(2) Uani 1 1 d . .
H18 H 0.3653 0.2580 0.0526 0.052 Uiso 1 1 calc R U
C19 C 0.1384(11) 0.1917(9) 0.0150(7) 0.038(2) Uani 1 1 d . .
C20 C 0.0116(11) 0.1968(10) 0.0565(7) 0.041(2) Uani 1 1 d . .
H20 H -0.0851 0.1504 0.0131 0.049 Uiso 1 1 calc R U
C21 C 0.0297(10) 0.2707(9) 0.1624(7) 0.040(2) Uani 1 1 d . .
H21 H -0.0558 0.2753 0.1892 0.048 Uiso 1 1 calc R U
C22 C 0.1226(10) 0.1099(9) -0.0969(7) 0.0376(19) Uani 1 1 d . .
C23 C 0.6320(11) 1.3134(9) 0.8530(8) 0.043(2) Uani 1 1 d . .
C24 C 0.5638(11) 1.4104(9) 0.9305(7) 0.042(2) Uani 1 1 d . .
C25 C 0.4278(11) 1.4457(11) 0.8939(8) 0.050(2) Uani 1 1 d . .
H25 H 0.3787 1.4080 0.8223 0.060 Uiso 1 1 calc R U
C26 C 0.3649(11) 1.5362(10) 0.9628(8) 0.049(2) Uani 1 1 d . .
H26 H 0.2754 1.5610 0.9375 0.058 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'
O O 0.0492 0.0322 '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'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 N7 115.0(3) . 1_666
O2 Zn1 N1 114.7(3) . .
N7 Zn1 N1 102.9(3) 1_666 .
O2 Zn1 N3 114.0(3) . 1_665
N7 Zn1 N3 94.6(3) 1_666 1_665
N1 Zn1 N3 113.5(3) . 1_665
C5 N1 C1 117.1(7) . .
C5 N1 Zn1 120.7(6) . .
C1 N1 Zn1 122.2(6) . .
C6 N2 C10 116.6(7) . .
C14 N3 C13 117.3(7) . .
C14 N3 Zn1 123.5(6) . 1_445
C13 N3 Zn1 118.5(6) . 1_445
N5 N4 C22 103.8(8) . .
N6 N5 N4 110.6(7) . .
N5 N6 N7 109.1(8) . .
N6 N7 C22 105.9(7) . .
N6 N7 Zn1 109.6(6) . 1_444
C22 N7 Zn1 142.9(6) . 1_444
C23 O2 Zn1 108.5(6) . .
H3C O3 H3D 108.2 . .
N1 C1 C2 123.0(8) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.4(8) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 117.8(8) . .
C4 C3 C6 121.3(8) . .
C2 C3 C6 120.9(7) . .
C3 C4 C5 120.1(8) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 122.5(8) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N2 C6 C7 123.3(7) . .
N2 C6 C3 116.4(7) . .
C7 C6 C3 120.3(7) . .
C6 C7 C8 120.0(8) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 116.7(8) . .
C7 C8 C16 123.3(7) . .
C9 C8 C16 120.0(7) . .
C10 C9 C8 119.7(7) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N2 C10 C9 123.5(7) . .
N2 C10 C11 114.8(7) . .
C9 C10 C11 121.7(7) . .
C12 C11 C15 116.9(8) . .
C12 C11 C10 122.0(7) . .
C15 C11 C10 121.1(7) . .
C11 C12 C13 120.0(8) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
N3 C13 C12 123.1(8) . .
N3 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
N3 C14 C15 123.6(8) . .
N3 C14 H14 118.2 . .
C15 C14 H14 118.2 . .
C14 C15 C11 119.0(8) . .
C14 C15 H15 120.5 . .
C11 C15 H15 120.5 . .
C21 C16 C17 118.1(8) . .
C21 C16 C8 122.6(8) . .
C17 C16 C8 119.4(8) . .
C18 C17 C16 120.6(8) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C17 120.8(8) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 119.3(8) . .
C18 C19 C22 119.7(8) . .
C20 C19 C22 120.9(8) . .
C21 C20 C19 120.0(8) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 121.1(8) . .
C20 C21 H21 119.4 . .
C16 C21 H21 119.4 . .
N7 C22 N4 110.6(8) . .
N7 C22 C19 126.7(8) . .
N4 C22 C19 122.6(8) . .
O1 C23 O2 123.3(9) . .
O1 C23 C24 120.0(9) . .
O2 C23 C24 116.7(8) . .
C26 C24 C25 119.7(9) 2_687 .
C26 C24 C23 120.6(9) 2_687 .
C25 C24 C23 119.7(9) . .
C26 C25 C24 120.8(9) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C24 C26 C25 119.5(9) 2_687 .
C24 C26 H26 120.2 2_687 .
C25 C26 H26 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.935(6) .
Zn1 N7 2.027(8) 1_666
Zn1 N1 2.032(7) .
Zn1 N3 2.056(7) 1_665
N1 C5 1.341(11) .
N1 C1 1.346(11) .
N2 C6 1.344(10) .
N2 C10 1.352(10) .
N3 C14 1.315(11) .
N3 C13 1.332(11) .
N3 Zn1 2.056(7) 1_445
N4 N5 1.355(12) .
N4 C22 1.355(12) .
N5 N6 1.305(12) .
N6 N7 1.337(10) .
N7 C22 1.343(11) .
N7 Zn1 2.027(8) 1_444
O1 C23 1.239(11) .
O2 C23 1.271(11) .
O3 H3C 0.8500 .
O3 H3D 0.8501 .
C1 C2 1.364(13) .
C1 H1 0.9300 .
C2 C3 1.385(12) .
C2 H2 0.9300 .
C3 C4 1.367(12) .
C3 C6 1.505(11) .
C4 C5 1.372(12) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.380(12) .
C7 C8 1.381(12) .
C7 H7 0.9300 .
C8 C9 1.410(11) .
C8 C16 1.483(12) .
C9 C10 1.363(12) .
C9 H9 0.9300 .
C10 C11 1.501(10) .
C11 C12 1.369(12) .
C11 C15 1.397(12) .
C12 C13 1.378(12) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.384(12) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.384(12) .
C16 C17 1.401(12) .
C17 C18 1.378(13) .
C17 H17 0.9300 .
C18 C19 1.373(13) .
C18 H18 0.9300 .
C19 C20 1.394(13) .
C19 C22 1.474(12) .
C20 C21 1.383(12) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C23 C24 1.516(13) .
C24 C26 1.382(13) 2_687
C24 C25 1.393(14) .
C25 C26 1.384(13) .
C25 H25 0.9300 .
C26 C24 1.382(13) 2_687
C26 H26 0.9300 .
