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#$Date: 2024-03-04 05:31:27 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248268.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_7248268
loop_
_publ_author_name
'Zhao, Bo'
'Lu, Jiangfeng'
'Liu, Hao'
'Li, Senlin'
'Sun, Qiaozhen'
'Zhang, Bingguang'
_publ_section_title
;
 Design and synthesis of a turn-off fluorescent sensor based on a
 multifunctional Zn(ii) coordination polymer for the detection of Fe3+,
 Hg2+ and 4-nitrophenol
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1319
_journal_page_last               1327
_journal_paper_doi               10.1039/D3CE01174G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C17 H11 N O4'
_chemical_formula_sum            'C17 H11 N O4'
_chemical_formula_weight         293.27
_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
;
2021-03-23 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                89.097(2)
_cell_angle_beta                 87.703(2)
_cell_angle_gamma                67.944(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9783(11)
_cell_length_b                   7.2131(11)
_cell_length_c                   16.191(3)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.51
_cell_volume                     754.7(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5309
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.259
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0572
_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)+(0.1233P)²+0.0349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1723
_reflns_number_total             2654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01174g2.cif
_cod_data_source_block           a
_cod_database_code               7248268
_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.
;
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
N1 N 0.0394(3) 0.0861(3) 0.26253(14) 0.0479(6) Uani 1 1 d . . . . .
O1 O 0.7498(3) -0.3943(4) -0.00530(13) 0.0737(7) Uani 1 1 d . . . . .
O2 O 0.9310(3) -0.4149(3) 0.10657(13) 0.0742(7) Uani 1 1 d . . . . .
H2A H 1.0278 -0.4727 0.0741 0.111 Uiso 1 1 calc R U . . .
O3 O -0.1720(4) 0.8815(3) 0.47402(15) 0.0844(8) Uani 1 1 d . . . . .
H3A H -0.1599 0.9738 0.4993 0.127 Uiso 1 1 calc R U . . .
O4 O 0.1614(4) 0.8151(3) 0.44141(14) 0.0797(8) Uani 1 1 d . . . . .
C1 C -0.1436(4) 0.0361(4) 0.25068(18) 0.0523(8) Uani 1 1 d . . . . .
C2 C -0.2877(4) 0.1722(4) 0.19234(18) 0.0487(7) Uani 1 1 d . . . . .
C3 C 0.2210(4) -0.0259(4) 0.21411(16) 0.0418(6) Uani 1 1 d . . . . .
C4 C 0.2131(4) -0.0299(5) 0.12846(18) 0.0585(8) Uani 1 1 d . . . . .
H4A H 0.0902 0.0417 0.1027 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3870(4) -0.1399(5) 0.08173(18) 0.0605(9) Uani 1 1 d . . . . .
H5A H 0.3810 -0.1430 0.0245 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5714(4) -0.2460(4) 0.11975(16) 0.0433(7) Uani 1 1 d . . . . .
C7 C 0.5768(4) -0.2418(4) 0.20481(16) 0.0418(7) Uani 1 1 d . . . . .
H7A H 0.6995 -0.3128 0.2307 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4027(4) -0.1337(4) 0.25179(16) 0.0428(7) Uani 1 1 d . . . . .
H8A H 0.4080 -0.1336 0.3091 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7572(4) -0.3579(4) 0.06787(18) 0.0498(7) Uani 1 1 d . . . . .
C10 C 0.0263(4) 0.2558(4) 0.30544(16) 0.0425(7) Uani 1 1 d . . . . .
C11 C -0.1487(4) 0.3641(4) 0.35405(17) 0.0531(7) Uani 1 1 d . . . . .
H11A H -0.2601 0.3231 0.3581 0.064 Uiso 1 1 calc R U . . .
C12 C -0.1570(5) 0.5331(5) 0.39649(17) 0.0582(8) Uani 1 1 d . . . . .
H12A H -0.2753 0.6045 0.4282 0.070 Uiso 1 1 calc R U . . .
C13 C 0.0061(5) 0.5974(4) 0.39268(17) 0.0538(8) Uani 1 1 d . . . . .
C14 C 0.1794(5) 0.4901(4) 0.34400(19) 0.0605(8) Uani 1 1 d . . . . .
H14A H 0.2911 0.5309 0.3406 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1883(4) 0.3249(4) 0.30087(17) 0.0544(8) Uani 1 1 d . . . . .
H15A H 0.3052 0.2573 0.2678 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0023(6) 0.7761(4) 0.43877(18) 0.0615(9) Uani 1 1 d . . . . .
C17 C -0.4061(5) 0.2735(5) 0.1461(2) 0.0618(9) Uani 1 1 d . . . . .
H17 H -0.502(5) 0.352(5) 0.117(2) 0.074 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C10 N1 C3 121.1(2) . . ?
C10 N1 C1 121.8(2) . . ?
C3 N1 C1 116.0(2) . . ?
C9 O2 H2A 109.5 . . ?
C16 O3 H3A 109.5 . . ?
N1 C1 C2 112.6(2) . . ?
C17 C2 C1 176.8(3) . . ?
C8 C3 C4 119.6(2) . . ?
C8 C3 N1 120.4(2) . . ?
C4 C3 N1 120.0(2) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 C9 121.8(2) . . ?
C5 C6 C9 119.1(2) . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C3 C8 C7 120.1(2) . . ?
C3 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
O1 C9 O2 122.6(2) . . ?
O1 C9 C6 123.0(2) . . ?
O2 C9 C6 114.4(2) . . ?
N1 C10 C15 120.9(2) . . ?
N1 C10 C11 121.5(2) . . ?
C15 C10 C11 117.6(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 C13 C14 118.1(3) . . ?
C12 C13 C16 122.5(3) . . ?
C14 C13 C16 119.3(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C10 121.6(3) . . ?
C14 C15 H15A 119.2 . . ?
C10 C15 H15A 119.2 . . ?
O4 C16 O3 124.1(3) . . ?
O4 C16 C13 120.3(3) . . ?
O3 C16 C13 115.6(3) . . ?
C2 C17 H17 174(2) . . ?
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
N1 C10 1.389(3) . ?
N1 C3 1.430(3) . ?
N1 C1 1.472(3) . ?
O1 C9 1.225(3) . ?
O2 C9 1.308(3) . ?
O2 H2A 0.8200 . ?
O3 C16 1.283(4) . ?
O3 H3A 0.8200 . ?
O4 C16 1.246(4) . ?
C1 C2 1.474(4) . ?
C2 C17 1.165(4) . ?
C3 C8 1.375(3) . ?
C3 C4 1.391(4) . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.380(4) . ?
C6 C9 1.479(4) . ?
C7 C8 1.376(4) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C10 C15 1.395(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(4) . ?
C13 C16 1.491(4) . ?
C14 C15 1.370(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 H17 0.85(3) . ?
