#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:07:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265943 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/25/7242523.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_7242523
loop_
_publ_author_name
'Sun, Shuang-Li'
'Sun, Xi-Yu'
'Sun, Qian'
'Gao, En-Qing'
_publ_section_title
;
 Highly efficient fluorescent chemosensor for nitro antibiotic detection
 based on luminescent coordination polymers with
 2,6-di(4-carboxyphenyl)pyrazine
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3167
_journal_page_last               3174
_journal_paper_doi               10.1039/D1CE00245G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C21 H19 N3 O6 Zn'
_chemical_formula_weight         474.76
_chemical_name_common            Cp-1
_chemical_name_systematic        1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.770(2)
_cell_angle_beta                 112.985(2)
_cell_angle_gamma                106.117(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6073(2)
_cell_length_b                   10.1391(3)
_cell_length_c                   11.8289(3)
_cell_measurement_reflns_used    16555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1950
_cell_measurement_theta_min      4.2320
_cell_volume                     973.74(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20953
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.249
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.4
_exptl_transmission_factor_min   0.2
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0407P)²+1.0121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3392
_reflns_number_total             3452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00245g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242523--7242525.cif.'
_cod_original_cell_volume        973.73(5)
_cod_database_code               7242523
_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   0.443
_shelx_estimated_absorpt_t_max   0.672
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.22135(3) 0.95964(2) 1.02579(2) 0.01401(10) Uani 1 1 d . . . . .
O1 O 1.01412(16) 0.78795(14) 0.96359(14) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.83471(16) 0.88823(14) 0.87691(13) 0.0177(3) Uani 1 1 d . . . . .
O3 O -0.51575(17) 0.07173(15) 0.14698(13) 0.0203(3) Uani 1 1 d . . . . .
O4 O -0.65563(17) -0.08419(16) 0.20985(14) 0.0245(3) Uani 1 1 d . . . . .
O5 O 1.2864(2) 0.82190(17) 0.92353(15) 0.0215(3) Uani 1 1 d . . . . .
H5W2 H 1.220(4) 0.755(3) 0.872(3) 0.035(8) Uiso 1 1 d . . . . .
H5W1 H 1.353(4) 0.855(3) 0.899(3) 0.034(8) Uiso 1 1 d . . . . .
O6 O 0.0857(3) 0.5780(3) 0.7335(3) 0.0723(8) Uani 1 1 d . . . . .
C1 C 0.8709(2) 0.7849(2) 0.90964(17) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.7348(2) 0.6474(2) 0.88191(18) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.7650(2) 0.5378(2) 0.9330(2) 0.0194(4) Uani 1 1 d . . . . .
C4 C 0.5736(2) 0.6318(2) 0.80814(19) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.6377(2) 0.4157(2) 0.9130(2) 0.0199(4) Uani 1 1 d . . . . .
C6 C 0.4462(2) 0.5108(2) 0.78813(18) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.4761(2) 0.4013(2) 0.84072(17) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.3362(2) 0.2741(2) 0.81930(18) 0.0148(4) Uani 1 1 d . . . . .
C9 C 0.3468(2) 0.1909(2) 0.90415(18) 0.0148(4) Uani 1 1 d . . . . .
C10 C 0.0749(2) 0.0560(2) 0.78489(18) 0.0170(4) Uani 1 1 d . . . . .
H10 H -0.0183 -0.0175 0.7715 0.020 Uiso 1 1 calc R U . . .
C11 C 0.0648(2) 0.1348(2) 0.69726(18) 0.0155(4) Uani 1 1 d . . . . .
C12 C -0.0889(2) 0.1012(2) 0.57899(18) 0.0162(4) Uani 1 1 d . . . . .
C13 C -0.0921(3) 0.1839(3) 0.4961(2) 0.0321(6) Uani 1 1 d . . . . .
C14 C -0.2314(3) -0.0100(3) 0.5483(3) 0.0422(7) Uani 1 1 d . . . . .
C15 C -0.3704(3) -0.0389(3) 0.4359(3) 0.0433(7) Uani 1 1 d . . . . .
C16 C -0.2310(3) 0.1545(3) 0.3838(2) 0.0313(5) Uani 1 1 d . . . . .
C17 C -0.3718(2) 0.0404(2) 0.35127(18) 0.0177(4) Uani 1 1 d . . . . .
C18 C -0.5238(2) 0.0058(2) 0.22937(19) 0.0184(4) Uani 1 1 d . . . . .
C19 C -0.2085(5) 0.6012(5) 0.5932(4) 0.0758(11) Uani 1 1 d . . . . .
H19A H -0.3225 0.5820 0.5452 0.114 Uiso 1 1 calc R U . . .
H19B H -0.1596 0.6870 0.6640 0.114 Uiso 1 1 calc R U . . .
H19C H -0.1572 0.6140 0.5383 0.114 Uiso 1 1 calc R U . . .
C20 C -0.0407(4) 0.4833(3) 0.7109(4) 0.0573(9) Uani 1 1 d . . . . .
C22 C -0.3319(4) 0.3579(4) 0.6125(4) 0.0645(11) Uani 1 1 d . . . . .
N1 N 0.19494(19) 0.24501(17) 0.71617(15) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.21553(19) 0.08358(17) 0.88785(15) 0.0149(3) Uani 1 1 d . . . . .
N3 N -0.1876(3) 0.4799(2) 0.6421(2) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.877(3) 0.548(3) 0.984(2) 0.023(6) Uiso 1 1 d . . . . .
H6 H 0.339(3) 0.506(2) 0.743(2) 0.020(6) Uiso 1 1 d . . . . .
H9 H 0.445(3) 0.210(2) 0.978(2) 0.016(5) Uiso 1 1 d . . . . .
H13 H -0.003(4) 0.257(3) 0.519(3) 0.051(9) Uiso 1 1 d . . . . .
H4 H 0.550(3) 0.703(3) 0.774(2) 0.027(6) Uiso 1 1 d . . . . .
H5 H 0.660(3) 0.339(3) 0.945(2) 0.025(6) Uiso 1 1 d . . . . .
H22C H -0.408(5) 0.391(4) 0.636(4) 0.071(11) Uiso 1 1 d . . . . .
H20 H -0.045(5) 0.390(4) 0.748(4) 0.075(12) Uiso 1 1 d . . . . .
H15 H -0.463(5) -0.116(4) 0.410(4) 0.077(12) Uiso 1 1 d . . . . .
H16 H -0.229(4) 0.218(3) 0.331(3) 0.053(9) Uiso 1 1 d . . . . .
H14 H -0.235(4) -0.065(4) 0.604(4) 0.073(11) Uiso 1 1 d . . . . .
H22B H -0.388(4) 0.324(4) 0.522(4) 0.058(10) Uiso 1 1 d . . . . .
H22A H -0.288(6) 0.289(5) 0.670(5) 0.115(18) Uiso 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'
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
_geom_angle_publ_flag
O1 Zn1 O5 84.99(6) . . ?
O1 Zn1 O2 98.82(6) . 2_777 ?
O5 Zn1 O2 175.12(6) . 2_777 ?
O1 Zn1 O3 150.81(5) . 1_766 ?
O5 Zn1 O3 85.02(6) . 1_766 ?
O2 Zn1 O3 92.98(5) 2_777 1_766 ?
O1 Zn1 N2 113.70(6) . 1_665 ?
O5 Zn1 N2 87.50(6) . 1_665 ?
O2 Zn1 N2 88.17(5) 2_777 1_665 ?
O3 Zn1 N2 93.17(6) 1_766 1_665 ?
O1 Zn1 O4 93.79(6) . 1_766 ?
O5 Zn1 O4 94.09(6) . 1_766 ?
O2 Zn1 O4 88.72(5) 2_777 1_766 ?
O3 Zn1 O4 59.71(5) 1_766 1_766 ?
N2 Zn1 O4 152.49(6) 1_665 1_766 ?
O1 Zn1 C18 122.53(6) . 1_766 ?
O5 Zn1 C18 90.00(6) . 1_766 ?
O2 Zn1 C18 90.49(6) 2_777 1_766 ?
O3 Zn1 C18 30.24(6) 1_766 1_766 ?
N2 Zn1 C18 123.24(6) 1_665 1_766 ?
O4 Zn1 C18 29.48(6) 1_766 1_766 ?
C1 O1 Zn1 126.63(13) . . ?
C1 O2 Zn1 128.49(12) . 2_777 ?
C18 O3 Zn1 89.90(11) . 1_344 ?
C18 O4 Zn1 89.59(12) . 1_344 ?
Zn1 O5 H5W2 118(2) . . ?
Zn1 O5 H5W1 120(2) . . ?
H5W2 O5 H5W1 109(3) . . ?
O1 C1 O2 124.32(17) . . ?
O1 C1 C2 117.23(17) . . ?
O2 C1 C2 118.45(17) . . ?
C3 C2 C4 118.79(17) . . ?
C3 C2 C1 121.62(17) . . ?
C4 C2 C1 119.51(17) . . ?
C2 C3 C5 120.86(18) . . ?
C2 C3 H3 119.3(14) . . ?
C5 C3 H3 119.8(14) . . ?
C6 C4 C2 120.71(18) . . ?
C6 C4 H4 118.6(16) . . ?
C2 C4 H4 120.7(16) . . ?
C3 C5 C7 120.25(18) . . ?
C3 C5 H5 119.9(15) . . ?
C7 C5 H5 119.8(15) . . ?
C4 C6 C7 120.65(18) . . ?
C4 C6 H6 119.2(15) . . ?
C7 C6 H6 120.1(15) . . ?
C5 C7 C6 118.72(18) . . ?
C5 C7 C8 122.11(17) . . ?
C6 C7 C8 119.17(17) . . ?
N1 C8 C9 120.67(17) . . ?
N1 C8 C7 116.67(16) . . ?
C9 C8 C7 122.62(17) . . ?
N2 C9 C8 121.33(17) . . ?
N2 C9 H9 116.6(14) . . ?
C8 C9 H9 122.0(14) . . ?
N2 C10 C11 121.51(17) . . ?
N2 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
N1 C11 C10 120.87(17) . . ?
N1 C11 C12 116.90(16) . . ?
C10 C11 C12 122.23(17) . . ?
C13 C12 C14 117.75(19) . . ?
C13 C12 C11 119.71(18) . . ?
C14 C12 C11 122.54(18) . . ?
C12 C13 C16 121.6(2) . . ?
C12 C13 H13 117(2) . . ?
C16 C13 H13 122(2) . . ?
C15 C14 C12 120.4(2) . . ?
C15 C14 H14 119(2) . . ?
C12 C14 H14 120(2) . . ?
C14 C15 C17 121.7(2) . . ?
C14 C15 H15 123(2) . . ?
C17 C15 H15 116(2) . . ?
C17 C16 C13 120.4(2) . . ?
C17 C16 H16 121(2) . . ?
C13 C16 H16 119(2) . . ?
C16 C17 C15 117.97(19) . . ?
C16 C17 C18 121.39(18) . . ?
C15 C17 C18 120.62(19) . . ?
O4 C18 O3 120.78(18) . . ?
O4 C18 C17 120.55(18) . . ?
O3 C18 C17 118.67(18) . . ?
O4 C18 Zn1 60.93(10) . 1_344 ?
O3 C18 Zn1 59.86(10) . 1_344 ?
C17 C18 Zn1 177.36(14) . 1_344 ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 N3 125.2(4) . . ?
O6 C20 H20 124(2) . . ?
N3 C20 H20 111(2) . . ?
N3 C22 H22C 110(2) . . ?
N3 C22 H22B 105(2) . . ?
H22C C22 H22B 103(3) . . ?
N3 C22 H22A 106(3) . . ?
H22C C22 H22A 111(3) . . ?
H22B C22 H22A 121(3) . . ?
C11 N1 C8 118.10(16) . . ?
C10 N2 C9 117.43(16) . . ?
C10 N2 Zn1 119.64(12) . 1_445 ?
C9 N2 Zn1 122.88(12) . 1_445 ?
C20 N3 C22 121.5(3) . . ?
C20 N3 C19 119.9(3) . . ?
C22 N3 C19 118.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0191(14) . ?
Zn1 O5 2.0893(16) . ?
Zn1 O2 2.0972(13) 2_777 ?
Zn1 O3 2.1927(14) 1_766 ?
Zn1 N2 2.1994(15) 1_665 ?
Zn1 O4 2.2162(14) 1_766 ?
Zn1 C18 2.5354(19) 1_766 ?
O1 C1 1.259(2) . ?
O2 C1 1.261(2) . ?
O2 Zn1 2.0972(13) 2_777 ?
O3 C18 1.277(2) . ?
O3 Zn1 2.1926(14) 1_344 ?
O4 C18 1.248(3) . ?
O4 Zn1 2.2162(14) 1_344 ?
O5 H5W2 0.76(3) . ?
O5 H5W1 0.81(3) . ?
O6 C20 1.220(4) . ?
C1 C2 1.508(3) . ?
C2 C3 1.390(3) . ?
C2 C4 1.397(3) . ?
C3 C5 1.389(3) . ?
C3 H3 0.98(3) . ?
C4 C6 1.382(3) . ?
C4 H4 0.91(3) . ?
C5 C7 1.401(3) . ?
C5 H5 0.95(3) . ?
C6 C7 1.397(3) . ?
C6 H6 0.94(3) . ?
C7 C8 1.485(3) . ?
C8 N1 1.338(2) . ?
C8 C9 1.399(3) . ?
C9 N2 1.340(2) . ?
C9 H9 0.95(2) . ?
C10 N2 1.337(2) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9300 . ?
C11 N1 1.338(2) . ?
C11 C12 1.488(3) . ?
C12 C13 1.381(3) . ?
C12 C14 1.381(3) . ?
C13 C16 1.381(3) . ?
C13 H13 0.87(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.93(4) . ?
C15 C17 1.375(3) . ?
C15 H15 0.91(4) . ?
C16 C17 1.380(3) . ?
C16 H16 0.96(3) . ?
C17 C18 1.501(3) . ?
C18 Zn1 2.5354(19) 1_344 ?
C19 N3 1.467(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.313(4) . ?
C20 H20 1.10(4) . ?
C22 N3 1.453(4) . ?
C22 H22C 1.00(4) . ?
C22 H22B 0.94(4) . ?
C22 H22A 1.10(5) . ?
N2 Zn1 2.1995(15) 1_445 ?
