Non-Switching 1,2-Dithienylethene-based Diplatinum(II) Complex Showing High Cytotoxicity.
Presa, Andreu; Barrios, Leoní; Cirera, Jordi; Korrodi-Gregório, Luís; Pérez-Tomás, Ricardo; Teat, Simon J.; Gamez, Patrick; Inorganic chemistry 55 (2016) 5356–5364; doi:10.1021/acs.inorgchem.6b00362

data_4347583
_publ_section_title
;
 Non-Switching 1,2-Dithienylethene-based Diplatinum(II) Complex Showing
 High Cytotoxicity.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5356
_journal_page_last               5364
_journal_paper_doi               10.1021/acs.inorgchem.6b00362
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C27 H36 Cl4 N4 O2 Pt2 S4'
_chemical_formula_weight         1108.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.263(10)
_cell_angle_beta                 90.811(10)
_cell_angle_gamma                101.450(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3390(17)
_cell_length_b                   16.241(3)
_cell_length_c                   17.767(3)
_cell_measurement_reflns_used    6903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.794
_cell_measurement_theta_min      2.493
_cell_volume                     3548.0(10)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXT 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43733
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        22.829
_diffrn_reflns_theta_max         22.829
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    10.481
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         5.846
_refine_diff_density_min         -2.664
_refine_diff_density_rms         0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.1163
_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^)+(0.1746P)^2^+410.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3008
_refine_ls_wR_factor_ref         0.3369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6142
_reflns_number_total             8076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00362_si_002.cif
_cod_data_source_block           twin5
_cod_database_code               4347583
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.179
_shelx_estimated_absorpt_t_max   0.679
_shelx_res_checksum              61165
_shelx_hkl_checksum              97370