Interaction of Organoplatinum(II) Complexes with Monovalent Coinage Metal Triflates
Marc-Etienne Moret; Peter Chen; Journal of the American Chemical Society 131 (2009) 5675–5690; doi:10.1021/ja900449y

data_4104227
_publ_contact_author_email       schweizer@org.chem.ethz.ch
_publ_contact_author_name        'B. Schweizer'
_publ_section_title
;
 Interaction of Organoplatinum(II) Complexes with Monovalent Coinage Metal
 Triflates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5675
_journal_page_last               5690
_journal_paper_doi               10.1021/ja900449y
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C21 H23 Cl6 F3 N2 O3 Pt S '
_chemical_formula_sum            'C21 H23 Cl6 F3 N2 O3 Pt S'
_chemical_formula_weight         848.292
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1359(2)
_cell_length_b                   14.4793(2)
_cell_length_c                   19.7264(3)
_cell_measurement_reflns_used    27254
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.753
_cell_volume                     2895.06(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.01343
_diffrn_orient_matrix_UB_12      0.08761
_diffrn_orient_matrix_UB_13      -0.04332
_diffrn_orient_matrix_UB_21      0.04589
_diffrn_orient_matrix_UB_22      0.02836
_diffrn_orient_matrix_UB_23      0.04313
_diffrn_orient_matrix_UB_31      0.03725
_diffrn_orient_matrix_UB_32      -0.01048
_diffrn_orient_matrix_UB_33      -0.03275
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28533
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    5.520
_exptl_absorpt_correction_T_max  0.57833
_exptl_absorpt_correction_T_min  0.24350
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1640.0
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .13
_refine_diff_density_max         2.566
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                3044
_reflns_number_total             3411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900449y_si_008.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P b c m       '
_cod_original_formula_sum        'C21 H23 Cl6 F3 N2 O3 Pt S '
_cod_database_code               4104227