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_7236015
_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         'C11 H10 N4 Se'
_chemical_formula_sum            'C11 H10 N4 Se'
_chemical_formula_weight         277.19
_chemical_name_common            ' 2-quinolinealdehyde selenosemicarbazone'
_chemical_name_systematic        ' 2-quinolinealdehyde selenosemicarbazone'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_date             2015-06-02T10:09:06-00:00
_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                 92.6837(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.19022(13)
_cell_length_b                   11.07458(14)
_cell_length_c                   12.09766(18)
_cell_measurement_reflns_used    7816
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.093
_cell_measurement_theta_min      3.45
_cell_volume                     1096.09(3)
_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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.328
_diffrn_detector_type            'Sapphire3 (Oxford Diffraction)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Gemini S (Oxford Diffraction)'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_orient_matrix_UB_11      0.014822
_diffrn_orient_matrix_UB_12      -0.0629856
_diffrn_orient_matrix_UB_13      -0.0030854
_diffrn_orient_matrix_UB_21      -0.0798416
_diffrn_orient_matrix_UB_22      -0.0087967
_diffrn_orient_matrix_UB_23      -0.0239048
_diffrn_orient_matrix_UB_31      0.0303696
_diffrn_orient_matrix_UB_32      0.0075534
_diffrn_orient_matrix_UB_33      -0.0535212
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         28.964
_diffrn_reflns_theta_min         3.072
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) (Oxford Diffraction)'
_exptl_absorpt_coefficient_mu    3.402
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid(Clark, R. C. & 
 Reid, J. S. (1995). Acta Cryst. A51, 887-897) followed by empirical absorption
 correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling
 algorithm. Computed by CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       irregular
_exptl_crystal_F_000             552
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.4739
_exptl_crystal_size_mid          0.3685
_exptl_crystal_size_min          0.2056
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0
_reflns_number_gt                2368
_reflns_number_total             2714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra19849f2.cif
_cod_data_source_block           Hqasesc
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236015
_cell_oxdiff_length_a            8.1901(3)
_cell_oxdiff_length_b            11.0752(4)
_cell_oxdiff_length_c            12.0970(5)
_cell_oxdiff_angle_alpha         90.006(3)
_cell_oxdiff_angle_beta          92.674(3)
_cell_oxdiff_angle_gamma         89.981(3)
_cell_oxdiff_volume              1096.09(7)
_cell_oxdiff_measurement_reflns_used 7816
_shelxl_version_number           2014/6
_shelx_res_checksum              58267
_shelx_hkl_checksum              11267