Monofunctional platinum(II) dithiocarbamate complexes: Synthesis, characterization and anticancer activity
Amir, Muhammad Kashif; Rehman, Zia-ur-; Hayat, Faisal; Khan, Shahan Zeb; Hogarth, G.; Kondratyuk, Tamara P.; Pezzuto, J. M.; Tahir, Muhammad Nawaz; RSC Adv.  (2016) –; doi:10.1039/C6RA19469A

data_7227093
_publ_section_title
;
 Monofunctional platinum(II) dithiocarbamate complexes: Synthesis,
 characterization and anticancer activity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA19469A
_journal_year                    2016
_chemical_formula_iupac          'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_moiety         'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_sum            'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_weight         863.51
_chemical_name_systematic
;
Chloro-(4-(4-methoxyphenyl)piperazine-1-carbodithioato-S,S')
-tri(4-chlorophenylphosphine)-platinum(ii)
;
_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_method           SHELXL-2014/7
_audit_update_record
;
2016-07-29 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.952(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5863(15)
_cell_length_b                   9.3450(7)
_cell_length_c                   18.4610(13)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.601
_cell_measurement_theta_min      2.207
_cell_volume                     3220.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.60
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26011
_diffrn_reflns_theta_full        27.601
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00088(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0815
_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^)+(0.0001P)^2^+50.3146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                4952
_reflns_number_total             7382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ra19469a2.cif
_cod_data_source_block           K4NEWQAU
_cod_database_code               7227093
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50326