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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/42/4504277.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_4504277
loop_
_publ_author_name
'Wu, La-Mei'
'Teng, Han-Bing'
'Feng, Xi-Chun'
'Ke, Xian-Bing'
'Zhu, Qi-Feng'
'Su, Jiang-Tao'
'Xu, Wen-Jin'
'Hu, Xian-Ming'
_publ_section_title
;
 Supramolecular Networks in Crystals of Metal(II) Complexes with
 Water-Soluble Salicylaldehyde-2-sulfobenzoylhydrazone Anion Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1337
_journal_paper_doi               10.1021/cg070196f
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C28 H36 N4 O18 S2 Zn2'
_chemical_formula_weight         911.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.031(3)
_cell_angle_beta                 94.958(3)
_cell_angle_gamma                106.695(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2466(16)
_cell_length_b                   10.2483(18)
_cell_length_c                   10.6261(19)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     900.0(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0163
_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       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5455
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0096(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.3735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                3439
_reflns_number_total             3665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070196fsi20070227_112546.cif
_cod_data_source_block           complex_1_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504277
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.42679(2) 0.42493(2) 0.597249(18) 0.02633(8) Uani 1 1 d .
N1 N 0.18945(16) 0.32141(16) 0.58076(14) 0.0286(3) Uani 1 1 d .
N2 N 0.15914(17) 0.24900(17) 0.67102(15) 0.0322(3) Uani 1 1 d D
O1 O 0.36319(13) 0.48725(14) 0.44446(12) 0.0329(3) Uani 1 1 d .
O2 O 0.41304(13) 0.33605(12) 0.75745(12) 0.0283(2) Uani 1 1 d .
O3 O 0.36533(17) 0.01989(15) 0.61594(13) 0.0425(3) Uani 1 1 d .
O4 O 0.42543(18) -0.12437(15) 0.74018(16) 0.0471(4) Uani 1 1 d .
O5 O 0.58914(16) 0.12447(15) 0.79553(15) 0.0450(3) Uani 1 1 d .
O6 O 0.4374(2) 0.21629(17) 0.48724(17) 0.0547(4) Uani 1 1 d D
O7 O 0.45856(18) 0.61564(14) 0.76021(14) 0.0414(3) Uani 1 1 d D
O8 O 0.36786(19) 0.60078(18) -0.00204(14) 0.0491(4) Uani 1 1 d D
O9 O 0.84909(19) 0.0949(2) 0.6551(2) 0.0775(6) Uani 1 1 d D
S1 S 0.43446(5) 0.02099(4) 0.74407(4) 0.03145(11) Uani 1 1 d .
C1 C 0.2175(2) 0.5348(2) 0.28165(19) 0.0387(4) Uani 1 1 d .
H1 H 0.3072 0.5960 0.2699 0.046 Uiso 1 1 calc R
C2 C 0.22625(19) 0.46736(19) 0.37707(16) 0.0294(3) Uani 1 1 d .
C3 C 0.08735(19) 0.3796(2) 0.39635(17) 0.0317(4) Uani 1 1 d .
C4 C -0.0522(2) 0.3587(2) 0.31549(19) 0.0408(4) Uani 1 1 d .
H4 H -0.1436 0.3000 0.3273 0.049 Uiso 1 1 calc R
C5 C -0.0571(2) 0.4223(3) 0.2199(2) 0.0461(5) Uani 1 1 d .
H5 H -0.1502 0.4052 0.1661 0.055 Uiso 1 1 calc R
C6 C 0.0785(2) 0.5123(2) 0.2048(2) 0.0439(5) Uani 1 1 d .
H6 H 0.0761 0.5582 0.1420 0.053 Uiso 1 1 calc R
C7 C 0.0748(2) 0.3102(2) 0.49608(18) 0.0346(4) Uani 1 1 d .
H7 H -0.0226 0.2537 0.4992 0.041 Uiso 1 1 calc R
C8 C 0.28099(19) 0.26061(17) 0.75649(16) 0.0263(3) Uani 1 1 d .
C9 C 0.25169(19) 0.18367(17) 0.85451(16) 0.0272(3) Uani 1 1 d .
C10 C 0.1647(2) 0.2261(2) 0.94987(19) 0.0349(4) Uani 1 1 d .
H10 H 0.1171 0.2934 0.9450 0.042 Uiso 1 1 calc R
C11 C 0.1482(2) 0.1690(2) 1.05186(19) 0.0399(4) Uani 1 1 d .
H11 H 0.0911 0.1990 1.1161 0.048 Uiso 1 1 calc R
C12 C 0.2167(2) 0.0674(2) 1.0582(2) 0.0410(4) Uani 1 1 d .
H12 H 0.2068 0.0301 1.1276 0.049 Uiso 1 1 calc R
C13 C 0.3000(2) 0.0209(2) 0.96210(19) 0.0371(4) Uani 1 1 d .
H13 H 0.3426 -0.0502 0.9650 0.044 Uiso 1 1 calc R
C14 C 0.32009(19) 0.07998(18) 0.86137(17) 0.0282(3) Uani 1 1 d .
H2 H 0.0699(13) 0.202(2) 0.669(2) 0.038(6) Uiso 1 1 d D
H7A H 0.438(3) 0.610(2) 0.8323(15) 0.057 Uiso 1 1 d D
H7B H 0.460(3) 0.6925(16) 0.753(2) 0.057 Uiso 1 1 d D
H6A H 0.438(3) 0.164(2) 0.532(2) 0.057 Uiso 1 1 d D
H8B H 0.367(3) 0.6803(16) 0.047(2) 0.057 Uiso 1 1 d D
H6B H 0.488(2) 0.200(2) 0.4282(18) 0.057 Uiso 1 1 d D
H8A H 0.420(3) 0.569(2) 0.039(2) 0.057 Uiso 1 1 d D
H9A H 0.809(2) 0.029(2) 0.5856(15) 0.057 Uiso 1 1 d D
H9B H 0.785(2) 0.118(2) 0.698(2) 0.057 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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
O1 Zn1 O1 79.70(5) . 2_666
O1 Zn1 O7 99.38(6) . .
O1 Zn1 O7 91.31(6) 2_666 .
O1 Zn1 N1 85.89(5) . .
O1 Zn1 N1 163.48(5) 2_666 .
O7 Zn1 N1 99.01(6) . .
O1 Zn1 O6 100.62(6) . .
O1 Zn1 O6 87.58(6) 2_666 .
O7 Zn1 O6 159.42(6) . .
N1 Zn1 O6 87.20(6) . .
O1 Zn1 O2 160.86(5) . .
O1 Zn1 O2 119.44(4) 2_666 .
O7 Zn1 O2 80.95(5) . .
N1 Zn1 O2 75.21(5) . .
O6 Zn1 O2 81.73(5) . .
O1 Zn1 Zn1 40.10(3) . 2_666
O1 Zn1 Zn1 39.60(3) 2_666 2_666
O7 Zn1 Zn1 96.93(4) . 2_666
N1 Zn1 Zn1 125.54(4) . 2_666
O6 Zn1 Zn1 95.26(4) . 2_666
O2 Zn1 Zn1 159.04(3) . 2_666
C7 N1 N2 117.58(14) . .
C7 N1 Zn1 129.46(12) . .
N2 N1 Zn1 112.82(10) . .
C8 N2 N1 116.25(14) . .
C8 N2 H2 123.8(15) . .
N1 N2 H2 120.0(15) . .
C2 O1 Zn1 132.15(11) . .
C2 O1 Zn1 127.25(11) . 2_666
Zn1 O1 Zn1 100.30(5) . 2_666
C8 O2 Zn1 113.70(10) . .
Zn1 O6 H6A 114.8(16) . .
Zn1 O6 H6B 125.1(16) . .
H6A O6 H6B 110.2(15) . .
Zn1 O7 H7A 119.7(15) . .
Zn1 O7 H7B 124.7(16) . .
H7A O7 H7B 112.0(15) . .
H8B O8 H8A 110.3(15) . .
H9A O9 H9B 112.1(16) . .
O3 S1 O5 113.09(9) . .
O3 S1 O4 111.94(9) . .
O5 S1 O4 112.55(9) . .
O3 S1 C14 106.14(8) . .
O5 S1 C14 106.47(8) . .
O4 S1 C14 106.01(8) . .
C6 C1 C2 121.39(19) . .
C6 C1 H1 119.3 . .
C2 C1 H1 119.3 . .
O1 C2 C1 119.20(16) . .
O1 C2 C3 122.83(15) . .
C1 C2 C3 117.97(15) . .
C4 C3 C2 118.93(16) . .
C4 C3 C7 115.93(16) . .
C2 C3 C7 125.12(15) . .
C5 C4 C3 121.89(18) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 118.95(17) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C1 C6 C5 120.80(18) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
N1 C7 C3 124.23(16) . .
N1 C7 H7 117.9 . .
C3 C7 H7 117.9 . .
O2 C8 N2 121.65(15) . .
O2 C8 C9 120.94(14) . .
N2 C8 C9 117.37(14) . .
C10 C9 C14 119.16(15) . .
C10 C9 C8 118.45(15) . .
C14 C9 C8 122.13(14) . .
C11 C10 C9 120.55(17) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 119.84(17) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.39(17) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C14 120.16(17) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 119.85(16) . .
C13 C14 S1 118.21(13) . .
C9 C14 S1 121.94(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0205(12) .
Zn1 O1 2.0420(12) 2_666
Zn1 O7 2.0956(13) .
Zn1 N1 2.1103(14) .
Zn1 O6 2.1309(15) .
Zn1 O2 2.1620(12) .
Zn1 Zn1 3.1190(5) 2_666
N1 C7 1.283(2) .
N1 N2 1.384(2) .
N2 C8 1.337(2) .
N2 H2 0.825(9) .
O1 C2 1.327(2) .
O1 Zn1 2.0419(12) 2_666
O2 C8 1.241(2) .
O3 S1 1.4486(14) .
O4 S1 1.4552(13) .
O5 S1 1.4504(15) .
O6 H6A 0.819(9) .
O6 H6B 0.817(9) .
O7 H7A 0.818(9) .
O7 H7B 0.808(9) .
O8 H8B 0.821(9) .
O8 H8A 0.817(9) .
O9 H9A 0.801(9) .
O9 H9B 0.821(9) .
S1 C14 1.7795(17) .
C1 C6 1.380(3) .
C1 C2 1.401(2) .
C1 H1 0.9300 .
C2 C3 1.413(2) .
C3 C4 1.409(2) .
C3 C7 1.443(3) .
C4 C5 1.370(3) .
C4 H4 0.9300 .
C5 C6 1.382(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.488(2) .
C9 C10 1.390(2) .
C9 C14 1.400(2) .
C10 C11 1.382(3) .
C10 H10 0.9300 .
C11 C12 1.380(3) .
C11 H11 0.9300 .
C12 C13 1.381(3) .
C12 H12 0.9300 .
C13 C14 1.385(2) .
C13 H13 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 O4 0.93 2.53 2.901(2) 104.1 .
O9 H9B O5 0.821(9) 2.172(12) 2.976(2) 166(2) .
O6 H6A O3 0.819(9) 1.944(12) 2.731(2) 161(2) .
C5 H5 O8 0.93 2.52 3.434(2) 167.6 2_565
C1 H1 O2 0.93 2.55 3.404(2) 153.6 2_666
O9 H9B O5 0.821(9) 2.172(12) 2.976(2) 166(2) .
O9 H9A O3 0.801(9) 2.393(19) 3.031(3) 137(2) 2_656
O8 H8B O5 0.821(9) 2.078(12) 2.878(2) 165(2) 2_666
O7 H7B O4 0.808(9) 2.038(11) 2.8368(19) 170(2) 1_565
O7 H7A O8 0.818(9) 1.950(10) 2.764(2) 173(2) 1_556
O9 H9A O3 0.801(9) 2.393(19) 3.031(3) 137(2) 2_656
O6 H6B O4 0.817(9) 2.048(11) 2.854(2) 168(2) 2_656
N2 H2 O9 0.825(9) 1.987(10) 2.809(2) 175(2) 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 N1 C7 3.36(16) . .
O1 Zn1 N1 C7 -25.8(3) 2_666 .
O7 Zn1 N1 C7 102.22(16) . .
O6 Zn1 N1 C7 -97.51(17) . .
O2 Zn1 N1 C7 -179.70(17) . .
Zn1 Zn1 N1 C7 -3.04(18) 2_666 .
O1 Zn1 N1 N2 178.96(11) . .
O1 Zn1 N1 N2 149.79(16) 2_666 .
O7 Zn1 N1 N2 -82.18(12) . .
O6 Zn1 N1 N2 78.09(12) . .
O2 Zn1 N1 N2 -4.10(10) . .
Zn1 Zn1 N1 N2 172.56(9) 2_666 .
C7 N1 N2 C8 178.90(16) . .
Zn1 N1 N2 C8 2.73(18) . .
O1 Zn1 O1 C2 173.94(19) 2_666 .
O7 Zn1 O1 C2 -96.43(16) . .
N1 Zn1 O1 C2 2.04(15) . .
O6 Zn1 O1 C2 88.41(16) . .
O2 Zn1 O1 C2 -7.0(3) . .
Zn1 Zn1 O1 C2 173.94(19) 2_666 .
O1 Zn1 O1 Zn1 0.0 2_666 2_666
O7 Zn1 O1 Zn1 89.63(6) . 2_666
N1 Zn1 O1 Zn1 -171.90(6) . 2_666
O6 Zn1 O1 Zn1 -85.53(7) . 2_666
O2 Zn1 O1 Zn1 179.06(12) . 2_666
O1 Zn1 O2 C8 14.7(2) . .
O1 Zn1 O2 C8 -166.37(10) 2_666 .
O7 Zn1 O2 C8 107.26(12) . .
N1 Zn1 O2 C8 5.37(11) . .
O6 Zn1 O2 C8 -83.90(12) . .
Zn1 Zn1 O2 C8 -167.00(8) 2_666 .
Zn1 O1 C2 C1 174.70(13) . .
Zn1 O1 C2 C1 -12.8(2) 2_666 .
Zn1 O1 C2 C3 -5.8(3) . .
Zn1 O1 C2 C3 166.68(12) 2_666 .
C6 C1 C2 O1 177.06(18) . .
C6 C1 C2 C3 -2.4(3) . .
O1 C2 C3 C4 -176.81(16) . .
C1 C2 C3 C4 2.7(3) . .
O1 C2 C3 C7 4.7(3) . .
C1 C2 C3 C7 -175.79(17) . .
C2 C3 C4 C5 -0.7(3) . .
C7 C3 C4 C5 177.88(18) . .
C3 C4 C5 C6 -1.6(3) . .
C2 C1 C6 C5 0.2(3) . .
C4 C5 C6 C1 1.8(3) . .
N2 N1 C7 C3 179.66(16) . .
Zn1 N1 C7 C3 -4.9(3) . .
C4 C3 C7 N1 -177.78(18) . .
C2 C3 C7 N1 0.7(3) . .
Zn1 O2 C8 N2 -6.0(2) . .
Zn1 O2 C8 C9 176.32(11) . .
N1 N2 C8 O2 2.3(2) . .
N1 N2 C8 C9 -179.93(13) . .
O2 C8 C9 C10 114.41(19) . .
N2 C8 C9 C10 -63.4(2) . .
O2 C8 C9 C14 -59.7(2) . .
N2 C8 C9 C14 122.49(18) . .
C14 C9 C10 C11 1.3(3) . .
C8 C9 C10 C11 -173.01(17) . .
C9 C10 C11 C12 -1.0(3) . .
C10 C11 C12 C13 -0.9(3) . .
C11 C12 C13 C14 2.4(3) . .
C12 C13 C14 C9 -2.1(3) . .
C12 C13 C14 S1 177.65(15) . .
C10 C9 C14 C13 0.2(3) . .
C8 C9 C14 C13 174.29(16) . .
C10 C9 C14 S1 -179.48(13) . .
C8 C9 C14 S1 -5.4(2) . .
O3 S1 C14 C13 145.17(15) . .
O5 S1 C14 C13 -94.08(16) . .
O4 S1 C14 C13 25.98(17) . .
O3 S1 C14 C9 -35.13(16) . .
O5 S1 C14 C9 85.62(16) . .
O4 S1 C14 C9 -154.32(15) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345051
