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_7119105
_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_formula_moiety         'C11 H10 Cl I2 N O2 Pt S'
_chemical_formula_sum            'C11 H10 Cl I2 N O2 Pt S'
_chemical_formula_weight         704.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.2175(4)
_cell_length_b                   11.5867(4)
_cell_length_c                   45.0661(13)
_cell_measurement_reflns_used    6149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3280
_cell_measurement_theta_min      3.5490
_cell_volume                     6379.6(4)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_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 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_details
;
  1 omega  -44.00   28.00   0.7500    8.1600
omega____ theta____ kappa____ phi______ frames
    -      -18.6266   77.0000 -120.0000 96

  2 omega   43.00   77.50   0.7500    8.1600
omega____ theta____ kappa____ phi______ frames
    -       18.7048   57.0000  -60.0000 46

  3 omega   35.00   69.50   0.7500    8.1600
omega____ theta____ kappa____ phi______ frames
    -       18.7048  178.0000 -180.0000 46
;
_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      0.0392786000
_diffrn_orient_matrix_UB_12      -0.0253898000
_diffrn_orient_matrix_UB_13      -0.0095713000
_diffrn_orient_matrix_UB_21      0.0080454000
_diffrn_orient_matrix_UB_22      -0.0454196000
_diffrn_orient_matrix_UB_23      0.0103435000
_diffrn_orient_matrix_UB_31      -0.0419592000
_diffrn_orient_matrix_UB_32      -0.0322789000
_diffrn_orient_matrix_UB_33      -0.0070383000
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            17159
_diffrn_reflns_theta_full        26.3717
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34459
_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    2.9342
_exptl_crystal_description       plate
_exptl_crystal_F_000             5025.1365
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.1551
_refine_diff_density_min         -1.9454
_refine_diff_density_rms         0.3413
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             6.7380
_refine_ls_goodness_of_fit_ref   1.0610
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0610
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+65.0084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              56
_reflns_limit_l_min              0
_reflns_number_gt                5522
_reflns_number_total             6506
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6md00201c2.cif
_cod_data_source_block           116
_cod_depositor_comments
'Adding full bibliography for 7119104--7119105.cif.'
_cod_database_code               7119105
_chemical_oxdiff_formula         'C1 H1 O1 N1 Ag1'
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C8(H8), C1(H1), C3(H3), C14(H14), C16(H16), C15(H15), C2(H2)
2.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C11(H11a,H11b,H11c), C12(H12a,H12b,
 H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'