Three novel transition metal complexes of 6-methyl-2-oxo-quinoline-3-carbaldehyde thiosemicarbazone: synthesis, crystal structure, cytotoxicity, and mechanism of action
Zou, Bi-Qun; Lu, Xing; Qin, Qi-Pin; Bai, Yu-Xia; Zhang, Ye; Wang, Meng; Liu, Yan-Cheng; Chen, Zhen-Feng; Liang, Hong; RSC Adv. 7 (2017) 17923–; doi:10.1039/C7RA00826K

data_7227928
_publ_section_title
;
 Three novel transition metal complexes of
 6-methyl-2-oxo-quinoline-3-carbaldehyde thiosemicarbazone: synthesis,
 crystal structure, cytotoxicity, and mechanism of action
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17923
_journal_paper_doi               10.1039/C7RA00826K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C12 H14 N5 O5 S Zn, N O3'
_chemical_formula_sum            'C12 H14 N6 O8 S Zn'
_chemical_formula_weight         467.74
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-21
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.38(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.633(15)
_cell_length_b                   27.01(5)
_cell_length_c                   10.461(16)
_cell_measurement_reflns_used    709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.82
_cell_volume                     1758(6)
_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_measured_fraction_theta_full 0.251
_diffrn_measured_fraction_theta_max 0.251
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1637
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.8337
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         891
_refine_ls_number_restraints     750
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.1133
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.3252
_reflns_number_gt                631
_reflns_number_total             891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra00826k2.cif
_cod_data_source_block           aaaa
_cod_original_cell_volume        1758(5)
_cod_database_code               7227928