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_1551519
_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         'C38 H58 N14 S4 Zn2'
_chemical_formula_sum            'C38 H58 N14 S4 Zn2'
_chemical_formula_weight         969.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-06-10
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_audit_update_record
;
2017-09-17 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.245(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4772(5)
_cell_length_b                   28.6250(8)
_cell_length_c                   14.2565(5)
_cell_measurement_reflns_used    6006
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.5195
_cell_measurement_theta_min      2.9464
_cell_volume                     5280.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -64.00  -38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -38.0000   90.0000 26

  2 omega  -63.00  -36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000 -180.0000 27

  3 omega  -16.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -180.0000 41

  4 omega   40.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -30.0000 26

  5 omega   14.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   77.0000   90.0000 77

  6 omega   17.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -180.0000 73

  7 omega  -51.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000   90.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0459374000
_diffrn_orient_matrix_UB_12      0.0024628000
_diffrn_orient_matrix_UB_13      -0.0145235000
_diffrn_orient_matrix_UB_21      -0.0295341000
_diffrn_orient_matrix_UB_22      0.0079151000
_diffrn_orient_matrix_UB_23      -0.0466092000
_diffrn_orient_matrix_UB_31      0.0050117000
_diffrn_orient_matrix_UB_32      0.0233414000
_diffrn_orient_matrix_UB_33      0.0173991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_wavelength     0.7103
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25240
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0610
_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/[\s^2^(Fo^2^)+(0.0902P)^2^+3.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                6506
_reflns_number_total             9529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9mt00124g2.cif
_cod_data_source_block           1125-yf-wj-xzn
_cod_depositor_comments
'Adding full bibliography for 1551516--1551520.cif.'
_cod_database_code               1551519
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_submission_special_instructions 'No special instructions were received'