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_1551518
_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_absolute_configuration ad
_chemical_formula_moiety         '2(C26 H36 N14 S4 Zn2)'
_chemical_formula_sum            'C52 H72 N28 S8 Zn4'
_chemical_formula_weight         1607.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.137(3)
_cell_length_b                   16.265(3)
_cell_length_c                   28.910(5)
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.158
_cell_measurement_theta_min      2.316
_cell_volume                     7118(2)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29593
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_correction_T_min  0.7435
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.510(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8825
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+4.5133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                6209
_reflns_number_total             8825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9mt00124g2.cif
_cod_data_source_block           bbb
_cod_depositor_comments
'Adding full bibliography for 1551516--1551520.cif.'
_cod_database_code               1551518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6-H14C
 2.1 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N14(H14), N13(H13), N6(H6), N7(H7), C20(H20), N4(H4), C1H(H1H), N11(H11),
 C1M(H1M), C1N(H1N), C1O(H1O), C1S(H1S)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C1P(H1PA,H1PB,
 H1PC), C1Q(H1QA,H1QB,H1QC), C1U(H1UA,H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C1W(H1WA,
 H1WB,H1WC)
;
_olex2_submission_special_instructions 'No special instructions were received'