Anticancer activity of a chelating nitrogen mustard bearing tetrachloridoplatinum(iv) complex: better stability yet equipotent to the Pt(ii) analogue.
Karmakar, Subhendu; Chatterjee, Saptarshi; Purkait, Kallol; Mukherjee, Arindam; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11710–11722; doi:10.1039/c6dt00831c

data_7039290
_publ_section_title
;
 Anticancer activity of a chelating nitrogen mustard bearing
 tetrachloridoplatinum(iv) complex: better stability yet equipotent to the
 Pt(ii) analogue.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11710
_journal_page_last               11722
_journal_paper_doi               10.1039/c6dt00831c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C10 H14 Cl6 N2 Pt'
_chemical_formula_sum            'C10 H14 Cl6 N2 Pt'
_chemical_formula_weight         570.02
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-02-26
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.040(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2902(3)
_cell_length_b                   7.45130(17)
_cell_length_c                   31.5320(7)
_cell_measurement_reflns_used    6045
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3240
_cell_measurement_theta_min      2.5800
_cell_volume                     3118.20(12)
_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 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details
;
  1 omega   34.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000   90.0000 73

  2 omega   34.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000  -30.0000 73

  3 omega   33.00  106.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000 -150.0000 73

  4 omega   36.00  120.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000 -120.0000 84

  5 omega   35.00  118.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000    0.0000 83

  6 omega   35.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000  120.0000 81
;
_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      0.0207548000
_diffrn_orient_matrix_UB_12      0.0802849000
_diffrn_orient_matrix_UB_13      -0.0078842000
_diffrn_orient_matrix_UB_21      0.0226204000
_diffrn_orient_matrix_UB_22      0.0185472000
_diffrn_orient_matrix_UB_23      0.0204110000
_diffrn_orient_matrix_UB_31      0.0437444000
_diffrn_orient_matrix_UB_32      -0.0476873000
_diffrn_orient_matrix_UB_33      -0.0053492000
_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  0.0269
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10232
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32091
_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            yellow
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.2622
_exptl_crystal_size_mid          0.1011
_exptl_crystal_size_min          0.0451
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0221P)^2^+0.7712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                2917
_reflns_number_total             3188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00831c2.cif
_cod_data_source_block           1a
_cod_depositor_comments          'Adding full bibliography for 7039290.cif.'
_cod_original_cell_volume        3118.19(13)
_cod_database_code               7039290
_chemical_oxdiff_formula         C10H14N2Cl6Pt1
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32