Strong Cytotoxicity of Organometallic Platinum Complexes with Alkynyl Ligands
Lüning, Anna; Schur, Julia; Hamel, Laura; Ott, Ingo; Klein, Axel; Organometallics 32 (2013) 3662–; doi:10.1021/om400293u

data_4080900
_publ_section_title
;
 Strong Cytotoxicity of Organometallic Platinum Complexes with Alkynyl
 Ligands
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3662
_journal_paper_doi               10.1021/om400293u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C18 H22 Pt'
_chemical_formula_weight         433.45
_chemical_name_common            '[(COD)Pt(Me)(CC(3Me)Ph)]'
_chemical_name_systematic
((3-Methylphenyl)ethynyl)(methyl)(1,5-cyclooctadiene)platinum(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.414(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2036(16)
_cell_length_b                   10.3681(14)
_cell_length_c                   18.997(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1541.7(5)
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_collection       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  STOE-IPDSI
_diffrn_measurement_method       w-scan
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16227
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    9.086
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.851
_refine_diff_density_min         -2.298
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00138(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                1737
_reflns_number_total             3336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400293u_si_002.cif
_cod_data_source_block           X7
_cod_original_cell_volume        1541.7(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4080900