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_7119027
_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_sum            'C11 H10 N4 Se'
_chemical_formula_weight         277.19
_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'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.384(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8291(8)
_cell_length_b                   12.9308(8)
_cell_length_c                   10.1657(7)
_cell_measurement_reflns_used    1877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6380
_cell_measurement_theta_min      3.7340
_cell_volume                     1150.97(15)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.151
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.3328
_exptl_crystal_size_mid          0.2537
_exptl_crystal_size_min          0.1098
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.4204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1668
_reflns_number_total             2025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6md00199h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7119026--7119027.cif.'
_cod_database_code               7119027
_shelxl_version_number           2014/6
_shelx_res_checksum              3196