#------------------------------------------------------------------------------
#$Date: 2023-03-30 02:17:18 +0300 (Thu, 30 Mar 2023) $
#$Revision: 282130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712705.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_7712705
loop_
_publ_author_name
'Jiang, Ming'
'Pang, Jinhui'
'Jia, Xiaoying'
'Chu, Yong'
'Li, Wenjuan'
'Liang, Hong'
'Yang, Feng'
_publ_section_title
;
 Development of zinc(II) 2-pyridinecarboxaldehyde thiosemicarbazone
 complex with remarkable antitumor and antiangiogenic activities
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00148B
_journal_year                    2023
_chemical_formula_moiety         'C13 H12 Cl2 N4 S Zn'
_chemical_formula_sum            'C13 H12 Cl2 N4 S Zn'
_chemical_formula_weight         392.634
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-03-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                82.285(8)
_cell_angle_beta                 82.036(7)
_cell_angle_gamma                89.835(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2908(6)
_cell_length_b                   9.6604(10)
_cell_length_c                   10.9647(10)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.8340
_cell_measurement_theta_min      3.5440
_cell_volume                     757.80(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  63.00   1.00    2.00    --   17.93-105.00 138.00   78
  2  ω    -90.00  10.00   1.00    2.00    --  -19.72 -77.00-120.00  100
  3  ω    -89.00   2.00   1.00    2.00    --  -19.72 -57.00 -30.00   91
  4  ω    -45.00  53.00   1.00    2.00    --  -19.72  38.00-120.00   98
  5  ω    -93.00  24.00   1.00    2.00    --  -19.72 -19.00  30.00  117
  6  ω    -65.00 -10.00   1.00    2.00    --  -19.72 105.00-121.00   55
  7  ω    -41.00  49.00   1.00    2.00    --  -19.72  57.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0019335000
_diffrn_orient_matrix_UB_12      -0.0279602000
_diffrn_orient_matrix_UB_13      0.0630136000
_diffrn_orient_matrix_UB_21      0.0481802000
_diffrn_orient_matrix_UB_22      0.0606373000
_diffrn_orient_matrix_UB_23      0.0091063000
_diffrn_orient_matrix_UB_31      -0.0855999000
_diffrn_orient_matrix_UB_32      0.0321358000
_diffrn_orient_matrix_UB_33      0.0170977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            9926
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             397.591
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.6742
_refine_diff_density_min         -0.7075
_refine_diff_density_rms         0.1647
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             5.8087
_refine_ls_goodness_of_fit_ref   1.0123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0123
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1780
_reflns_number_total             2675
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt00148b2.cif
_cod_data_source_block           20191230-PJH-ZN-N6AAA
_cod_database_code               7712705
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), C009(H009), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.486
_oxdiff_exptl_absorpt_empirical_full_min 0.478
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Zn1 Zn 0.24301(8) 0.57680(7) 0.28615(5) 0.0405(2) Uani 1.000000 .
Cl2 Cl 0.51916(18) 0.61775(14) 0.16555(12) 0.0446(4) Uani 1.000000 .
Cl1 Cl 0.00330(19) 0.68884(16) 0.20818(13) 0.0536(4) Uani 1.000000 .
S1 S 0.2773(2) 0.73883(15) 0.44562(13) 0.0502(4) Uani 1.000000 .
N2 N 0.2406(6) 0.4374(4) 0.4586(4) 0.0360(11) Uani 1.000000 .
N4 N 0.3143(6) 0.6476(4) 0.6838(4) 0.0379(11) Uani 1.000000 .
H4 H 0.3241(6) 0.5736(4) 0.7355(4) 0.0455(13) Uiso 1.000000 R
N3 N 0.2645(6) 0.4823(4) 0.5670(4) 0.0425(12) Uani 1.000000 .
H3 H 0.2663(6) 0.4232(4) 0.6329(4) 0.0510(14) Uiso 1.000000 R
N1 N 0.1852(6) 0.3702(5) 0.2446(4) 0.0409(11) Uani 1.000000 .
C009 C 0.2065(7) 0.3084(6) 0.4575(5) 0.0408(14) Uani 1.000000 .
H009 H 0.1988(7) 0.2443(6) 0.5294(5) 0.0490(17) Uiso 1.000000 R
C00A C 0.2857(7) 0.6212(5) 0.5712(5) 0.0349(13) Uani 1.000000 .
C00B C 0.1803(7) 0.2659(6) 0.3389(5) 0.0385(14) Uani 1.000000 .
C00C C 0.3317(7) 0.7732(6) 0.7350(5) 0.0357(13) Uani 1.000000 .
C00D C 0.3494(8) 0.9049(6) 0.6685(5) 0.0454(15) Uani 1.000000 .
H00D H 0.3527(8) 0.9174(6) 0.5826(5) 0.0545(18) Uiso 1.000000 R
C00E C 0.3622(8) 1.0195(6) 0.7322(5) 0.0483(15) Uani 1.000000 .
H00E H 0.3724(8) 1.1089(6) 0.6879(5) 0.0579(18) Uiso 1.000000 R
C00F C 0.3311(7) 0.7578(6) 0.8632(5) 0.0437(15) Uani 1.000000 .
H00F H 0.3225(7) 0.6687(6) 0.9082(5) 0.0525(18) Uiso 1.000000 R
C00G C 0.3430(8) 0.8715(6) 0.9241(5) 0.0521(16) Uani 1.000000 .
H00G H 0.3395(8) 0.8596(6) 1.0100(5) 0.0625(19) Uiso 1.000000 R
C00H C 0.1352(8) 0.2020(7) 0.1114(6) 0.0550(17) Uani 1.000000 .
H00H H 0.1183(8) 0.1838(7) 0.0325(6) 0.066(2) Uiso 1.000000 R
C00I C 0.1572(8) 0.1285(6) 0.3222(6) 0.0518(16) Uani 1.000000 .
H00I H 0.1579(8) 0.0577(6) 0.3886(6) 0.0622(19) Uiso 1.000000 R
C00J C 0.3603(8) 1.0038(7) 0.8579(6) 0.0546(17) Uani 1.000000 .
H00J H 0.3705(8) 1.0814(7) 0.8984(6) 0.066(2) Uiso 1.000000 R
C00K C 0.1633(8) 0.3374(7) 0.1342(5) 0.0548(17) Uani 1.000000 .
H00K H 0.1669(8) 0.4092(7) 0.0682(5) 0.066(2) Uiso 1.000000 R
C00L C 0.1330(8) 0.0968(7) 0.2064(6) 0.0571(17) Uani 1.000000 .
H00L H 0.1154(8) 0.0047(7) 0.1939(6) 0.068(2) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Cl1 Zn1 Cl2 114.47(5) . . ?
S1 Zn1 Cl2 99.29(6) . . ?
S1 Zn1 Cl1 96.25(6) . . ?
N2 Zn1 Cl2 116.84(11) . . ?
N2 Zn1 Cl1 128.69(12) . . ?
N2 Zn1 S1 75.93(12) . . ?
N1 Zn1 Cl2 99.06(12) . . ?
N1 Zn1 Cl1 98.27(12) . . ?
N1 Zn1 S1 149.30(12) . . ?
N1 Zn1 N2 73.86(16) . . ?
C00A S1 Zn1 99.9(2) . . ?
N3 N2 Zn1 123.1(3) . . ?
C009 N2 Zn1 117.7(4) . . ?
C009 N2 N3 119.2(5) . . ?
C00A N4 H4 113.6(3) . . ?
C00C N4 H4 113.6(3) . . ?
C00C N4 C00A 132.8(4) . . ?
H3 N3 N2 120.2(3) . . ?
C00A N3 N2 119.6(4) . . ?
C00A N3 H3 120.2(3) . . ?
C00B N1 Zn1 116.3(4) . . ?
C00K N1 Zn1 125.9(4) . . ?
C00K N1 C00B 117.7(5) . . ?
H009 C009 N2 121.5(3) . . ?
C00B C009 N2 117.0(5) . . ?
C00B C009 H009 121.5(3) . . ?
N4 C00A S1 126.5(4) . . ?
N3 C00A S1 121.3(4) . . ?
N3 C00A N4 112.1(4) . . ?
C009 C00B N1 115.1(5) . . ?
C00I C00B N1 121.8(5) . . ?
C00I C00B C009 123.1(5) . . ?
C00D C00C N4 125.3(5) . . ?
C00F C00C N4 115.5(5) . . ?
C00F C00C C00D 119.2(5) . . ?
H00D C00D C00C 120.6(3) . . ?
C00E C00D C00C 118.8(5) . . ?
C00E C00D H00D 120.6(3) . . ?
H00E C00E C00D 119.2(3) . . ?
C00J C00E C00D 121.7(5) . . ?
C00J C00E H00E 119.2(4) . . ?
H00F C00F C00C 119.5(3) . . ?
C00G C00F C00C 121.1(5) . . ?
C00G C00F H00F 119.5(3) . . ?
H00G C00G C00F 120.0(3) . . ?
C00J C00G C00F 119.9(6) . . ?
C00J C00G H00G 120.0(4) . . ?
C00K C00H H00H 120.7(4) . . ?
C00L C00H H00H 120.7(4) . . ?
C00L C00H C00K 118.5(6) . . ?
H00I C00I C00B 120.2(4) . . ?
C00L C00I C00B 119.6(6) . . ?
C00L C00I H00I 120.2(4) . . ?
C00G C00J C00E 119.3(6) . . ?
H00J C00J C00E 120.4(4) . . ?
H00J C00J C00G 120.4(4) . . ?
C00H C00K N1 123.6(6) . . ?
H00K C00K N1 118.2(4) . . ?
H00K C00K C00H 118.2(4) . . ?
C00I C00L C00H 118.8(6) . . ?
H00L C00L C00H 120.6(4) . . ?
H00L C00L C00I 120.6(4) . . ?
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 Cl2 2.2550(14) . ?
Zn1 Cl1 2.2608(14) . ?
Zn1 S1 2.5354(17) . ?
Zn1 N2 2.167(4) . ?
Zn1 N1 2.161(4) . ?
S1 C00A 1.672(5) . ?
N2 N3 1.352(5) . ?
N2 C009 1.274(6) . ?
N4 H4 0.8600 . ?
N4 C00A 1.338(6) . ?
N4 C00C 1.416(6) . ?
N3 H3 0.8600 . ?
N3 C00A 1.359(6) . ?
N1 C00B 1.341(6) . ?
N1 C00K 1.322(7) . ?
C009 H009 0.9300 . ?
C009 C00B 1.452(7) . ?
C00B C00I 1.377(7) . ?
C00C C00D 1.376(7) . ?
C00C C00F 1.394(7) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.396(7) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.363(7) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.369(7) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.379(7) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.386(8) . ?
C00H C00L 1.353(8) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.380(8) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C00A N4 175.8(3) . . . . ?
Zn1 S1 C00A N3 -3.5(3) . . . . ?
Zn1 N2 N3 C00A 2.1(4) . . . . ?
Zn1 N2 C009 C00B 2.6(4) . . . . ?
Zn1 N1 C00B C009 2.7(4) . . . . ?
Zn1 N1 C00B C00I -175.6(4) . . . . ?
Zn1 N1 C00K C00H 176.8(5) . . . . ?
S1 C00A N4 C00C 5.3(6) . . . . ?
S1 C00A N3 N2 1.6(5) . . . . ?
N2 N3 C00A N4 -177.8(5) . . . . ?
N2 C009 C00B N1 -3.5(5) . . . . ?
N2 C009 C00B C00I 174.7(5) . . . . ?
N4 C00C C00D C00E 178.9(6) . . . . ?
N4 C00C C00F C00G -178.6(5) . . . . ?
N1 C00B C00I C00L -1.9(6) . . . . ?
N1 C00K C00H C00L -1.1(7) . . . . ?
C009 C00B C00I C00L 180.0(6) . . . . ?
C00B C00I C00L C00H 0.9(6) . . . . ?
C00C C00D C00E C00J 0.9(6) . . . . ?
C00C C00F C00G C00J -1.5(6) . . . . ?
C00D C00E C00J C00G -0.8(7) . . . . ?
C00E C00J C00G C00F 1.1(6) . . . . ?
