Anticancer and biological properties of a Zn-2,6-diacetylpyridine bis(thiosemicarbazone) complex.
Yu, Ping; Deng, Jungang; Cai, Jinhua; Zhang, Zhenlei; Zhang, Juzheng; Hamid Khan, Muhammad; Liang, Hong; Yang, Feng; Metallomics : integrated biometal science 11 (2019) 1372–1386; doi:10.1039/c9mt00124g

data_1551516
_publ_section_title
;
 Anticancer and biological properties of a Zn-2,6-diacetylpyridine
 bis(thiosemicarbazone) complex.
;
_journal_issue                   8
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              1372
_journal_page_last               1386
_journal_paper_doi               10.1039/c9mt00124g
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C22 H26 N14 S4 Zn2, O, C'
_chemical_formula_sum            'C23 H29 N14 O S4 Zn2'
_chemical_formula_weight         776.58
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-09-17 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                80.586(3)
_cell_angle_beta                 89.162(3)
_cell_angle_gamma                62.190(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4181(4)
_cell_length_b                   10.6411(4)
_cell_length_c                   16.2688(6)
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.6810
_cell_measurement_theta_min      3.8100
_cell_volume                     1569.83(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.2
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -35.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229   57.0000    0.0000 87

  2 omega    0.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072   57.0000  -30.0000 87

  3 omega  -10.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072   77.0000   60.0000 85

  4 omega  -50.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -77.0000   90.0000 95

  5 omega  -20.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -99.0000 -150.0000 78

  6 omega  -14.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -77.0000 -150.0000 52

  7 omega  -49.00  -24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -77.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0210766000
_diffrn_orient_matrix_UB_12      -0.0170903000
_diffrn_orient_matrix_UB_13      0.0433104000
_diffrn_orient_matrix_UB_21      0.0186905000
_diffrn_orient_matrix_UB_22      -0.0731905000
_diffrn_orient_matrix_UB_23      -0.0000301000
_diffrn_orient_matrix_UB_31      0.0718412000
_diffrn_orient_matrix_UB_32      -0.0146459000
_diffrn_orient_matrix_UB_33      -0.0093342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.49
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+1.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                4624
_reflns_number_total             5521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9mt00124g2.cif
_cod_data_source_block           0627-yf-wj-w3
_cod_depositor_comments
'Adding full bibliography for 1551516--1551520.cif.'
_cod_original_cell_volume        1569.83(10)
_cod_database_code               1551516
_reflns_odcompleteness_completeness 99.78
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N14(H14A,H14B), N7(H7A,H7B), N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C23(H23), C26(H26), C34(H34), C43(H43)
2.c X=CH2 refined with riding coordinates:
 N11(H11A,H11B)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'