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#$Date: 2024-02-04 13:39:03 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247797.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_7247797
loop_
_publ_author_name
'Yang, Yuan-Yu'
'Xue, Jian-Hua'
'Yang, Dong-Dong'
'Zhang, Li-Yang'
'Ma, Qi'
'Zhao, Xuan'
_publ_section_title
;
 Effects of solvents and metal ions on the synthesis, structural diversity
 and magnetic properties of the
 5′-nitro-[1,1′:3′,1′′-terphenyl]-3,3′′,5,5′′-tetracarboxylic
 acid ligand and a highly sensitive sensor for Fe3+
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              170
_journal_page_last               179
_journal_paper_doi               10.1039/D3CE01076G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C32 H27 N3 O15 Zn2'
_chemical_formula_weight         824.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-25 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.608(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.995(4)
_cell_length_b                   11.667(3)
_cell_length_c                   16.273(3)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.80
_cell_volume                     3304.5(13)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6532
_refine_diff_density_max         2.168
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0567
_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)+(0.0655P)²+22.2209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2923
_reflns_number_total             4114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01076g2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7247796--7247799.cif.'
_cod_original_cell_volume        3304.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247797
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22928(3) 0.32439(5) 0.65267(3) 0.04243(19) Uani 1 1 d . . . . .
C1 C 0.3050(2) 0.2507(3) 0.8409(3) 0.0337(9) Uani 1 1 d . . . . .
C2 C 0.3236(2) 0.2854(3) 0.9367(2) 0.0269(8) Uani 1 1 d . . . . .
C3 C 0.2880(2) 0.3811(3) 0.9531(2) 0.0293(8) Uani 1 1 d . . . . .
H3 H 0.2520 0.4212 0.9053 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3058(2) 0.4175(3) 1.0403(2) 0.0288(8) Uani 1 1 d . . . . .
C5 C 0.3602(2) 0.3568(3) 1.1109(2) 0.0300(8) Uani 1 1 d . . . . .
H5 H 0.3732 0.3820 1.1694 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3954(2) 0.2593(3) 1.0959(2) 0.0264(8) Uani 1 1 d . . . . .
C7 C 0.3765(2) 0.2245(3) 1.0076(2) 0.0285(8) Uani 1 1 d . . . . .
H7 H 0.3996 0.1597 0.9962 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2666(3) 0.5187(4) 1.0592(3) 0.0370(9) Uani 1 1 d . . . . .
C9 C 0.4501(2) 0.1934(3) 1.1736(2) 0.0286(8) Uani 1 1 d . . . . .
C10 C 0.4514(2) 0.0743(3) 1.1735(3) 0.0311(8) Uani 1 1 d . . . . .
H10 H 0.4202 0.0332 1.1231 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5000 0.0187(5) 1.2500 0.0319(12) Uani 1 2 d S T P . .
C12 C 0.5000 0.2511(5) 1.2500 0.0299(11) Uani 1 2 d S T P . .
H12 H 0.5000 0.3308 1.2500 0.036 Uiso 1 2 calc R U P . .
C13 C 0.1375(3) 0.1201(5) 0.6427(3) 0.0522(13) Uani 1 1 d . . . . .
H13 H 0.1713 0.1148 0.7026 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0813(3) 0.0390(4) 0.6090(3) 0.0501(13) Uani 1 1 d . . . . .
H14 H 0.0771 -0.0190 0.6459 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0305(2) 0.0436(3) 0.5196(3) 0.0309(8) Uani 1 1 d . . . . .
C16 C 0.0414(3) 0.1306(5) 0.4693(3) 0.0677(19) Uani 1 1 d . . . . .
H16 H 0.0095 0.1369 0.4088 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0997(3) 0.2086(5) 0.5086(3) 0.0671(18) Uani 1 1 d . . . . .
H17 H 0.1063 0.2660 0.4727 0.081 Uiso 1 1 calc R U . . .
N1 N 0.5000 -0.1074(4) 1.2500 0.0415(13) Uani 1 2 d S T P . .
N2 N 0.1463(2) 0.2067(3) 0.5936(2) 0.0373(8) Uani 1 1 d . . . . .
O1 O 0.3370(3) 0.1672(3) 0.8246(2) 0.0633(11) Uani 1 1 d . . . . .
O2 O 0.25558(19) 0.3123(3) 0.78215(18) 0.0456(8) Uani 1 1 d . . . . .
O3 O 0.2167(2) 0.5728(3) 0.9984(2) 0.0542(9) Uani 1 1 d . . . . .
O4 O 0.2874(2) 0.5431(3) 1.1420(2) 0.0561(10) Uani 1 1 d . . . . .
O5 O 0.5142(3) -0.1561(3) 1.3203(3) 0.0682(12) Uani 1 1 d . . . . .
O6 O 0.3163(2) 0.2056(4) 0.6529(2) 0.0589(10) Uani 1 1 d D . . . .
H6A H 0.2963 0.1550 0.6158 0.088 Uiso 1 1 d DR U . . .
H6B H 0.332(4) 0.175(2) 0.7026(6) 0.088 Uiso 1 1 d D U . . .
O7 O 0.1323(2) 0.4416(3) 0.6429(3) 0.0664(11) Uani 1 1 d . . . . .
H7A H 0.1380 0.4938 0.6124 0.100 Uiso 1 1 d R U . . .
H7B H 0.1407 0.4680 0.6928 0.100 Uiso 1 1 d R U . . .
O8 O 0.0415(5) 0.9109(8) 0.7649(6) 0.082(3) Uani 0.5 1 d . U P . .
H8A H 0.0868 0.9051 0.7991 0.123 Uiso 0.5 1 d R U P . .
H8B H 0.0175 0.8628 0.7800 0.123 Uiso 0.5 1 d R U P . .
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
_geom_angle_publ_flag
O4 Zn1 O2 104.06(15) 6_565 . ?
O4 Zn1 N2 149.22(15) 6_565 . ?
O2 Zn1 N2 106.04(15) . . ?
O4 Zn1 O6 92.81(17) 6_565 . ?
O2 Zn1 O6 94.96(14) . . ?
N2 Zn1 O6 90.86(15) . . ?
O4 Zn1 O7 89.34(16) 6_565 . ?
O2 Zn1 O7 88.22(15) . . ?
N2 Zn1 O7 85.34(15) . . ?
O6 Zn1 O7 175.61(15) . . ?
O1 C1 O2 124.6(4) . . ?
O1 C1 C2 120.2(4) . . ?
O2 C1 C2 115.2(4) . . ?
C7 C2 C3 120.0(3) . . ?
C7 C2 C1 121.1(4) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 120.4(3) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 C8 121.1(3) . . ?
C5 C4 C8 119.9(4) . . ?
C6 C5 C4 121.5(4) . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 C9 119.7(3) . . ?
C7 C6 C9 121.9(3) . . ?
C2 C7 C6 120.8(4) . . ?
O3 C8 O4 123.2(4) . . ?
O3 C8 C4 121.7(4) . . ?
O4 C8 C4 115.2(4) . . ?
C12 C9 C10 118.5(4) . . ?
C12 C9 C6 120.0(4) . . ?
C10 C9 C6 121.4(3) . . ?
C11 C10 C9 118.3(4) . . ?
C10 C11 C10 123.9(5) . 2_657 ?
C10 C11 N1 118.0(3) . . ?
C10 C11 N1 118.0(3) 2_657 . ?
C9 C12 C9 122.4(5) 2_657 . ?
N2 C13 C14 123.2(4) . . ?
C13 C14 C15 119.8(4) . . ?
C16 C15 C14 116.5(4) . . ?
C16 C15 C15 122.0(5) . 5_556 ?
C14 C15 C15 121.4(5) . 5_556 ?
C15 C16 C17 119.9(4) . . ?
N2 C17 C16 123.8(5) . . ?
O5 N1 O5 123.9(6) . 2_657 ?
O5 N1 C11 118.0(3) . . ?
O5 N1 C11 118.0(3) 2_657 . ?
C17 N2 C13 116.7(4) . . ?
C17 N2 Zn1 124.0(3) . . ?
C13 N2 Zn1 119.3(3) . . ?
C1 O2 Zn1 130.2(3) . . ?
C8 O4 Zn1 108.9(3) . 6_566 ?
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 O4 1.948(3) 6_565 ?
Zn1 O2 1.966(3) . ?
Zn1 N2 2.020(3) . ?
Zn1 O6 2.156(4) . ?
Zn1 O7 2.248(4) . ?
C1 O1 1.233(5) . ?
C1 O2 1.262(5) . ?
C1 C2 1.508(5) . ?
C2 C7 1.384(5) . ?
C2 C3 1.387(6) . ?
C3 C4 1.387(5) . ?
C4 C5 1.393(5) . ?
C4 C8 1.493(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.395(5) . ?
C6 C9 1.489(5) . ?
C8 O3 1.235(5) . ?
C8 O4 1.274(5) . ?
C9 C12 1.397(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.380(5) . ?
C11 C10 1.380(5) 2_657 ?
C11 N1 1.472(7) . ?
C12 C9 1.397(4) 2_657 ?
C13 N2 1.339(6) . ?
C13 C14 1.365(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.370(6) . ?
C15 C15 1.481(7) 5_556 ?
C16 C17 1.377(7) . ?
C17 N2 1.311(6) . ?
N1 O5 1.208(4) . ?
N1 O5 1.208(4) 2_657 ?
O4 Zn1 1.948(3) 6_566 ?
O8 O8 1.452(19) 2_556 ?
