Multiple Isomerism (cis/trans; syn/anti) in [(dmso)~2~Pt(aryl)~2~] Complexes: A Combined Structural, Spectroscopic, and Theoretical Investigation
Klein, Axel; Schurr, Thilo; Knödler, Axel; Gudat, Dietrich; Klinkhammer, Karl-Wilhelm; Jain, Vimal K.; Záliš, Stanislav; Kaim, Wolfgang; Organometallics 24 (2005) 4125–4131; doi:10.1021/om050076+

data_4085614
_publ_section_title
;
 Multiple Isomerism (cis/trans; syn/anti) in [(dmso)~2~Pt(aryl)~2~]
 Complexes: A Combined Structural, Spectroscopic, and Theoretical
 Investigation
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4125
_journal_page_last               4131
_journal_paper_doi               10.1021/om050076+
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C18 H26 O2 Pt S2'
_chemical_formula_weight         533.60
_chemical_name_common            cis-anti-(dmso)2Pt(2Tol)2
_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                 91.057(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3079(15)
_cell_length_b                   15.8153(18)
_cell_length_c                   18.952(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3988.1(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  Siemens-P4
_diffrn_measurement_method       '\w scans'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7978
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    7.252
_exptl_absorpt_correction_type   'empirical, psi-scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                4779
_reflns_number_total             7605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Organometallics_2005_4125.cif
_cod_data_source_block           sch05
_cod_original_cell_volume        3988.2(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4085614