Pro-apoptotic and pro-differentiation induction by 8-quinolinecarboxaldehyde selenosemicarbazone and its Co(iii) complex in human cancer cell lines
Filipović, Nenad R.; Bjelogrlić, Snežana; Portalone, Gustavo; Pelliccia, Sveva; Silvestri, Romano; Klisurić, Olivera; Senćanski, Milan; Stanković, Dalibor; Todorović, Tamara R.; Muller, Christian D.; Med. Chem. Commun. 7 (2016) 1604–; doi:10.1039/C6MD00199H

data_7119026
_publ_section_title
;
 Pro-apoptotic and pro-differentiation induction by
 8-quinolinecarboxaldehyde selenosemicarbazone and its Co(iii) complex in
 human cancer cell lines
;
_journal_issue                   8
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              1604
_journal_paper_doi               10.1039/C6MD00199H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C22 H18 Co N8 Se2, Cl O4, C2 O S'
_chemical_formula_sum            'C24 H18 Cl Co N8 O5 S Se2'
_chemical_formula_weight         782.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                80.932(5)
_cell_angle_beta                 89.859(5)
_cell_angle_gamma                65.526(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3102(6)
_cell_length_b                   10.7772(6)
_cell_length_c                   14.5496(8)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1703
_cell_measurement_theta_min      3.2282
_cell_volume                     1449.48(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics    'WinGX (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710689
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.235
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       tablets
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5185
_reflns_number_total             6302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6md00199h2.cif
_cod_data_source_block           nfjv1adry
_cod_depositor_comments
'Adding full bibliography for 7119026--7119027.cif.'
_cod_original_cell_volume        1449.47(15)
_cod_database_code               7119026
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              79545