Cytotoxicity and NMR Studies of Platinum Complexes with Cyclooctadiene Ligands
Enders, Mirja; Görling, Benjamin; Braun, Alexander B.; Seltenreich, Judith E.; Reichenbach, Linus F.; Rissanen, Kari; Nieger, Martin; Luy, Burkhard; Schepers, Ute; Bräse, Stefan; Organometallics 33 (2014) 4027–; doi:10.1021/om500540x

data_4084130
_publ_section_title
;
 Cytotoxicity and NMR Studies of Platinum Complexes with Cyclooctadiene
 Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4027
_journal_paper_doi               10.1021/om500540x
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C14 H16 I2 Pt'
_chemical_formula_sum            'C14 H16 I2 Pt'
_chemical_formula_weight         633.16
_chemical_name_systematic
; 
 eta4-(1-Phenyl-1,5-cyclooctadienyl)-diiodoplatinium(II)) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.144(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4997(7)
_cell_length_b                   10.4189(3)
_cell_length_c                   12.1567(8)
_cell_measurement_reflns_used    211
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1456.26(14)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37910
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    13.852
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.3338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00074(5)
_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   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+4.1433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                3177
_reflns_number_total             3330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500540x_si_002.cif
_cod_data_source_block           sb281_hy_compound_4h
_cod_depositor_comments
;Adding full bibliography for 4084128--4084132.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nonne' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4084130