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#$Date: 2025-03-04 07:02:18 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718206.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_7718206
loop_
_publ_author_name
'Saha, Koushik'
'Dutta, Basudeb'
'Das, Pubali'
'Chandra, Angeera'
'Samanta, Arnab'
'Jana, Sudeep Ranjan'
'Naskar, Sudip'
'Saha, Rajat'
'Ray, Partha Pratim'
'Sinha, Chittaranjan'
_publ_section_title
;
 Structure-directing effect of terephthalate in bridging Zn(II)- and
 Cd(II)-based coordination polymers towards application in the detection
 of trace quantities of Pd²⁺ in aqueous media and their
 electrical conductivities.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3346
_journal_page_last               3361
_journal_paper_doi               10.1039/d4dt03075c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C27 H18 N2 O4 Zn'
_chemical_formula_sum            'C27 H18 N2 O4 Zn'
_chemical_formula_weight         499.80
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-01 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                110.319(4)
_cell_angle_beta                 100.038(4)
_cell_angle_gamma                98.351(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8901(16)
_cell_length_b                   10.9435(16)
_cell_length_c                   11.3604(17)
_cell_measurement_reflns_used    45575
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.163
_cell_measurement_theta_min      2.975
_cell_volume                     1218.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45575
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.163
_diffrn_reflns_theta_min         2.975
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.855
_exptl_transmission_factor_min   0.789
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0524
_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)+(0.1153P)²+1.0047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4876
_reflns_number_total             5337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03075c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7718206
_shelx_shelxl_version_number     2018/3
_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   0.781
_shelx_estimated_absorpt_t_max   0.859
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 0.46795(3) 0.44361(3) 0.85728(3) 0.02741(15) Uani 1 1 d . . . . .
O1 O 0.4673(3) 0.2777(3) 0.9012(3) 0.0513(7) Uani 1 1 d . . . . .
O2 O 0.5165(3) 0.3590(2) 1.1179(3) 0.0504(7) Uani 1 1 d . . . . .
O3 O 0.6594(2) 0.4731(3) 0.8852(3) 0.0494(6) Uani 1 1 d . . . . .
O4 O 0.7054(2) 0.5496(3) 1.0997(3) 0.0490(6) Uani 1 1 d . . . . .
N1 N 0.4081(3) 0.3552(3) 0.6611(3) 0.0401(6) Uani 1 1 d . . . . .
N2 N 0.1406(4) 0.2029(4) 0.2105(4) 0.0565(9) Uani 1 1 d . . . . .
C1 C 0.4827(4) 0.3644(5) 0.5831(4) 0.0601(11) Uani 1 1 d . . . . .
H1 H 0.569794 0.399560 0.619157 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4388(4) 0.3249(6) 0.4516(5) 0.0719(14) Uani 1 1 d . . . . .
H2 H 0.494950 0.335130 0.401011 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3106(4) 0.2701(5) 0.3959(4) 0.0529(9) Uani 1 1 d . . . . .
C4 C 0.2336(5) 0.2527(5) 0.4746(5) 0.0659(13) Uani 1 1 d . . . . .
H4 H 0.147231 0.211993 0.439897 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2850(4) 0.2961(5) 0.6058(4) 0.0621(12) Uani 1 1 d . . . . .
H5 H 0.231550 0.283690 0.658176 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2574(5) 0.2396(5) 0.2575(4) 0.0604(11) Uani 1 1 d . . . . .
H6 H 0.312295 0.248081 0.205202 0.073 Uiso 1 1 calc R U . . .
C7 C 0.0878(4) 0.1770(4) 0.0783(4) 0.0512(9) Uani 1 1 d . . . . .
C8 C 0.1581(4) 0.1600(5) -0.0163(4) 0.0538(9) Uani 1 1 d . . . . .
H8 H 0.245076 0.162602 0.005854 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1002(4) 0.1394(4) -0.1419(4) 0.0532(9) Uani 1 1 d . . . . .
H9 H 0.147572 0.129291 -0.204049 0.064 Uiso 1 1 calc R U . . .
C10 C -0.0288(4) 0.1341(4) -0.1735(4) 0.0499(9) Uani 1 1 d . . . . .
C11 C -0.1149(4) 0.1188(4) -0.2955(4) 0.0581(11) Uani 1 1 d . . . . .
C12 C -0.0911(6) 0.1133(6) -0.4151(5) 0.0741(14) Uani 1 1 d . . . . .
H12 H -0.008865 0.116288 -0.428089 0.089 Uiso 1 1 calc R U . . .
C13 C -0.1914(7) 0.1035(7) -0.5119(6) 0.0888(18) Uani 1 1 d . . . . .
H13 H -0.177815 0.098684 -0.591785 0.107 Uiso 1 1 calc R U . . .
C14 C -0.3123(7) 0.1009(8) -0.4907(7) 0.101(2) Uani 1 1 d . . . . .
H14 H -0.379700 0.090838 -0.558579 0.121 Uiso 1 1 calc R U . . .
C15 C -0.3368(6) 0.1122(7) -0.3761(7) 0.0868(18) Uani 1 1 d . . . . .
H15 H -0.418638 0.114703 -0.363326 0.104 Uiso 1 1 calc R U . . .
C16 C -0.2379(5) 0.1201(5) -0.2775(5) 0.0663(12) Uani 1 1 d . . . . .
C17 C -0.2388(4) 0.1352(5) -0.1401(5) 0.0635(12) Uani 1 1 d . . . . .
H17A H -0.267177 0.214871 -0.095177 0.076 Uiso 1 1 calc R U . . .
H17B H -0.293094 0.057800 -0.138002 0.076 Uiso 1 1 calc R U . . .
C18 C -0.1018(4) 0.1461(4) -0.0832(5) 0.0514(9) Uani 1 1 d . . . . .
C19 C -0.0433(4) 0.1676(4) 0.0445(5) 0.0550(10) Uani 1 1 d . . . . .
H19 H -0.091451 0.175382 0.105766 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7350(3) 0.5105(3) 0.9932(4) 0.0375(7) Uani 1 1 d . . . . .
C21 C 0.8730(3) 0.5065(3) 0.9968(4) 0.0378(7) Uani 1 1 d . . . . .
C22 C 0.9599(3) 0.5391(4) 1.1134(4) 0.0461(8) Uani 1 1 d . . . . .
H22 H 0.933257 0.565588 1.190087 0.055 Uiso 1 1 calc R U . . .
C23 C 1.0867(3) 0.5323(4) 1.1165(4) 0.0456(8) Uani 1 1 d . . . . .
H23 H 1.144614 0.554125 1.195119 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4930(3) 0.2663(3) 1.0079(4) 0.0380(7) Uani 1 1 d . . . . .
C25 C 0.4954(3) 0.1277(3) 1.0048(4) 0.0351(7) Uani 1 1 d . . . . .
C26 C 0.5514(3) 0.1100(3) 1.1148(4) 0.0405(7) Uani 1 1 d . . . . .
H26 H 0.585964 0.183775 1.191822 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5563(4) -0.0174(3) 1.1109(4) 0.0415(7) Uani 1 1 d . . . . .
H27 H 0.593928 -0.029062 1.185149 0.050 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 0.0033 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
O3 Zn1 N1 102.00(12) . . ?
O3 Zn1 O4 158.99(13) . 2_667 ?
N1 Zn1 O4 98.96(13) . 2_667 ?
O3 Zn1 O1 89.03(12) . . ?
N1 Zn1 O1 99.79(12) . . ?
O4 Zn1 O1 88.83(12) 2_667 . ?
O3 Zn1 O2 88.67(12) . 2_667 ?
N1 Zn1 O2 100.14(12) . 2_667 ?
O4 Zn1 O2 86.25(12) 2_667 2_667 ?
O1 Zn1 O2 159.98(13) . 2_667 ?
O3 Zn1 Zn1 82.67(9) . 2_667 ?
N1 Zn1 Zn1 174.51(9) . 2_667 ?
O4 Zn1 Zn1 76.47(9) 2_667 2_667 ?
O1 Zn1 Zn1 77.24(9) . 2_667 ?
O2 Zn1 Zn1 82.74(9) 2_667 2_667 ?
C24 O1 Zn1 130.8(3) . . ?
C24 O2 Zn1 122.6(2) . 2_667 ?
C20 O3 Zn1 123.9(2) . . ?
C20 O4 Zn1 131.1(2) . 2_667 ?
C1 N1 C5 116.8(4) . . ?
C1 N1 Zn1 123.1(3) . . ?
C5 N1 Zn1 119.7(3) . . ?
C6 N2 C7 121.3(4) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 C6 121.4(4) . . ?
C2 C3 C6 120.7(4) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C3 120.7(5) . . ?
N2 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
C19 C7 C8 119.8(4) . . ?
C19 C7 N2 115.6(4) . . ?
C8 C7 N2 124.6(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C18 121.6(4) . . ?
C9 C10 C11 131.2(4) . . ?
C18 C10 C11 107.1(4) . . ?
C16 C11 C12 119.1(5) . . ?
C16 C11 C10 109.0(4) . . ?
C12 C11 C10 131.7(5) . . ?
C13 C12 C11 118.7(6) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 122.6(6) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C11 120.9(6) . . ?
C15 C16 C17 129.3(5) . . ?
C11 C16 C17 109.7(4) . . ?
C18 C17 C16 102.1(4) . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C10 C18 C19 119.8(4) . . ?
C10 C18 C17 112.0(4) . . ?
C19 C18 C17 128.3(4) . . ?
C7 C19 C18 119.0(4) . . ?
C7 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
O3 C20 O4 125.4(3) . . ?
O3 C20 C21 117.6(3) . . ?
O4 C20 C21 116.9(3) . . ?
C23 C21 C22 119.5(3) 2_767 . ?
C23 C21 C20 120.2(3) 2_767 . ?
C22 C21 C20 120.3(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C23 C22 120.1(4) 2_767 . ?
C21 C23 H23 119.9 2_767 . ?
C22 C23 H23 119.9 . . ?
O1 C24 O2 126.4(3) . . ?
O1 C24 C25 116.8(3) . . ?
O2 C24 C25 116.8(3) . . ?
C26 C25 C27 120.0(3) . 2_657 ?
C26 C25 C24 120.4(3) . . ?
C27 C25 C24 119.6(3) 2_657 . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C25 119.7(3) . 2_657 ?
C26 C27 H27 120.1 . . ?
C25 C27 H27 120.1 2_657 . ?
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 O3 2.014(2) . ?
Zn1 N1 2.035(3) . ?
Zn1 O4 2.036(2) 2_667 ?
Zn1 O1 2.042(2) . ?
Zn1 O2 2.057(2) 2_667 ?
Zn1 Zn1 2.9508(8) 2_667 ?
O1 C24 1.250(5) . ?
O2 C24 1.260(5) . ?
O3 C20 1.246(5) . ?
O4 C20 1.251(5) . ?
N1 C1 1.321(5) . ?
N1 C5 1.335(5) . ?
N2 C6 1.237(6) . ?
N2 C7 1.422(5) . ?
C1 C2 1.374(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(7) . ?
C3 C6 1.477(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C19 1.392(6) . ?
C7 C8 1.402(6) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C18 1.386(6) . ?
C10 C11 1.473(6) . ?
C11 C16 1.391(7) . ?
C11 C12 1.410(8) . ?
C12 C13 1.371(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.342(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.514(8) . ?
C17 C18 1.488(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.402(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.504(4) . ?
C21 C23 1.378(5) 2_767 ?
C21 C22 1.384(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.508(4) . ?
C25 C26 1.382(5) . ?
C25 C27 1.395(5) 2_657 ?
C26 C27 1.389(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
