Anticancer activity of a cis-dichloridoplatinum(ii) complex of a chelating nitrogen mustard: insight into unusual guanine binding mode and low deactivation by glutathione.
Karmakar, Subhendu; Purkait, Kallol; Chatterjee, Saptarshi; Mukherjee, Arindam; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3599–3615; doi:10.1039/c5dt04459f

data_7037951
_publ_section_title
;
 Anticancer activity of a cis-dichloridoplatinum(ii) complex of a
 chelating nitrogen mustard: insight into unusual guanine binding mode and
 low deactivation by glutathione.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3599
_journal_page_last               3615
_journal_paper_doi               10.1039/c5dt04459f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C10 H14 Cl4 N2 Pt'
_chemical_formula_sum            'C10 H14 Cl4 N2 Pt'
_chemical_formula_weight         499.12
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-04
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-09-05 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.844(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5829(11)
_cell_length_b                   10.4134(11)
_cell_length_c                   15.2859(16)
_cell_measurement_reflns_used    2714
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3780
_cell_measurement_theta_min      2.3830
_cell_volume                     1350.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.9949
_diffrn_measurement_details
;
  1 omega   22.00   78.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000   90.0000 56

  2 omega   35.00  112.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000   90.0000 77

  3 omega   63.00  120.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000  -60.0000 57

  4 omega   13.00   90.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000 -150.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0650449000
_diffrn_orient_matrix_UB_12      0.0260811000
_diffrn_orient_matrix_UB_13      -0.0175634000
_diffrn_orient_matrix_UB_21      0.0377254000
_diffrn_orient_matrix_UB_22      -0.0607038000
_diffrn_orient_matrix_UB_23      0.0042079000
_diffrn_orient_matrix_UB_31      -0.0363302000
_diffrn_orient_matrix_UB_32      -0.0165831000
_diffrn_orient_matrix_UB_33      -0.0434004000
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5246
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1769
_exptl_crystal_size_mid          0.0981
_exptl_crystal_size_min          0.0766
_refine_diff_density_max         2.860
_refine_diff_density_min         -2.483
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                2327
_reflns_number_total             2723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04459f2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments          'Adding full bibliography for 7037951.cif.'
_cod_database_code               7037951
_audit_block_doi                 10.5517/cc1j5843
_chemical_oxdiff_formula         'C10 H14 N2 Cl4 Pt'
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_check_cif_alert_explanations
;
PLAT971_ALERT_2_B Check Calcd Residual Density.....
comment: Residual electron density are observed within very short range around metal centre which are the ghost peaks of Pt.
;