Evaluation of the effect of iodine substitution of 8-hydroxyquinoline on its platinum(ii)complex: cytotoxicity, cell apoptosis and telomerase inhibition
Meng, Ting; Tang, Shang-Feng; Qin, Qi-Pin; Liang, Yue-Lan; Wu, Chen-Xuan; Wang, Chen-Yu; Yan, Hou-Tian; Dong, Jia-Xin; Liu, Yan-Cheng; Med. Chem. Commun. 7 (2016) 1802–; doi:10.1039/C6MD00201C

data_7119104
_publ_section_title
;
 Evaluation of the effect of iodine substitution of 8-hydroxyquinoline on
 its platinum(ii)complex: cytotoxicity, cell apoptosis and telomerase
 inhibition
;
_journal_issue                   9
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              1802
_journal_paper_doi               10.1039/C6MD00201C
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C11 H12 Cl N O2 Pt S'
_chemical_formula_sum            'C11 H12 Cl N O2 Pt S'
_chemical_formula_weight         452.82
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-22
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4733(2)
_cell_length_b                   17.1260(6)
_cell_length_c                   9.9156(3)
_cell_measurement_reflns_used    2132
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9960
_cell_measurement_theta_min      3.5970
_cell_volume                     1269.08(7)
_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
;
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_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.6209
_diffrn_measurement_details
;
  1 omega  -25.00   47.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610   19.0000  -60.0000 72

  2 omega   14.00   53.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610  -99.0000  120.0000 39

  3 omega   -9.00   17.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610   77.0000  150.0000 26

  4 omega   47.00   78.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610   77.0000  150.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0001851000
_diffrn_orient_matrix_UB_12      0.0201055000
_diffrn_orient_matrix_UB_13      -0.0625119000
_diffrn_orient_matrix_UB_21      0.0032696000
_diffrn_orient_matrix_UB_22      0.0361833000
_diffrn_orient_matrix_UB_23      0.0347161000
_diffrn_orient_matrix_UB_31      0.0948865000
_diffrn_orient_matrix_UB_32      -0.0013200000
_diffrn_orient_matrix_UB_33      -0.0010167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    11.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            ' brown'
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block crystals'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.884
_refine_diff_density_min         -3.699
_refine_diff_density_rms         0.564
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                1614
_reflns_number_total             1888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6md00201c2.cif
_cod_data_source_block           32
_cod_depositor_comments
'Adding full bibliography for 7119104--7119105.cif.'
_cod_original_cell_volume        1269.06(7)
_cod_database_code               7119104
_chemical_oxdiff_formula         'C1 H1 O1 N1 Br1 Ni1'
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_submission_special_instructions 'No special instructions were received'