Zn(ii) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and -9 independent apoptose induction
Filipović, Nenad R.; Bjelogrlić, Snežana; Marinković, Aleksandar; Verbić, Tatjana Ž.; Cvijetić, Ilija N.; Senćanski, Milan; Rodić, Marko; Vujčić, Miroslava; Sladić, Dušan; Striković, Zlatko; Todorović, Tamara R.; Muller, Christian D.; RSC Advances 5 (2015) 95191–; doi:10.1039/C5RA19849F

data_7236016
_publ_section_title
;
 Zn(ii) complex with 2-quinolinecarboxaldehyde selenosemicarbazone:
 synthesis, structure, interaction studies with DNA/HSA, molecular docking
 and caspase-8 and -9 independent apoptose induction
;
_journal_issue                   115
_journal_name_full               'RSC Advances'
_journal_page_first              95191
_journal_paper_doi               10.1039/C5RA19849F
_journal_volume                  5
_journal_year                    2015
_chemical_compound_source        synthetic
_chemical_formula_moiety         '(C22 H20 N8 Se2 Zn 2+), 2(Cl O4 1-), C2 H6 O'
_chemical_formula_sum            'C24 H26 Cl2 N8 O9 Se2 Zn'
_chemical_formula_weight         864.72
_chemical_name_common
'bis(2-quinolinealdehyde selenosemicarbazone)zinc(II) perchlorate  ethanol solvate'
_chemical_name_systematic
'bis(2-quinolinealdehyde selenosemicarbazone)zinc(II) perchlorate  ethanol solvate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   direct
_audit_creation_date             2014-09-19T21:16:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-19 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5190(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.14856(17)
_cell_length_b                   13.88140(18)
_cell_length_c                   20.8541(3)
_cell_measurement_reflns_used    13809
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.992
_cell_measurement_theta_min      3.275
_cell_volume                     3191.72(8)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.328
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Gemini S (Agilent Technologies)'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_orient_matrix_UB_11      0.0518438
_diffrn_orient_matrix_UB_12      0.0094822
_diffrn_orient_matrix_UB_13      0.0232233
_diffrn_orient_matrix_UB_21      -0.0364309
_diffrn_orient_matrix_UB_22      0.0264054
_diffrn_orient_matrix_UB_23      0.018943
_diffrn_orient_matrix_UB_31      -0.0110266
_diffrn_orient_matrix_UB_32      -0.0427221
_diffrn_orient_matrix_UB_33      0.0168707
_diffrn_radiation_collimation    '0.8 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         32.505
_diffrn_reflns_theta_min         3.097
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_source_current           50
_diffrn_source_power             2
_diffrn_source_type              'Enhance Mo (Agilent Technologies)'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model followed by empirical absorption correction 
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm
in CrysAlisPro (Agilent Technologies, 2013).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.8
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_recrystallization_method
'Crystallization from ethanolic solution'
_exptl_crystal_size_max          0.7045
_exptl_crystal_size_mid          0.5355
_exptl_crystal_size_min          0.2998
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10890
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+1.6812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                8743
_reflns_number_total             10890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra19849f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3191.73(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236016
_shelxl_version_number           2014/6
_shelx_res_checksum              986
_shelx_hkl_checksum              37084