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_4085615
_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            'C22 H34 O2 Pt S2'
_chemical_formula_weight         589.70
_chemical_name_systematic        trans-(dmso)2Pt(Mes)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                 95.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8500(16)
_cell_length_b                   9.2620(19)
_cell_length_c                   16.002(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1157.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26136
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    6.254
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.401
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.0257(18)
_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   3.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.072
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0707
_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^)+(0.0213P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2998
_reflns_number_total             3357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Organometallics_2005_4125.cif
_cod_data_source_block           rt_psi
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4085615