Platinum(II) Complexes with Tetradentate Dianionic (O∧C*∧C*∧O)-Ligands
Meyer, Anke; Unger, Yvonne; Poethig, Alexander; Strassner, Thomas; Organometallics 30 (2011) 2980–; doi:10.1021/om200078h

data_4064403
_publ_section_title
;
 Platinum(II) Complexes with Tetradentate Dianionic
 (O&#x2227;C*&#x2227;C*&#x2227;O)-Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2980
_journal_paper_doi               10.1021/om200078h
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C11 H16 Br2 N4 O2 Pt, C2 H6 O S'
_chemical_formula_sum            'C13 H22 Br2 N4 O3 Pt S'
_chemical_formula_weight         669.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.280(5)
_cell_angle_beta                 94.791(6)
_cell_angle_gamma                93.548(8)
_cell_formula_units_Z            2
_cell_length_a                   8.6020(10)
_cell_length_b                   8.8690(5)
_cell_length_c                   13.3080(9)
_cell_measurement_reflns_used    93
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      21.302
_cell_measurement_theta_min      3.395
_cell_volume                     972.25(14)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18067
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    11.452
_exptl_absorpt_correction_T_max  0.3578
_exptl_absorpt_correction_T_min  0.0790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method DMSO/THF
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.502
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                3725
_reflns_number_total             3954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200078h_si_003.cif
_cod_data_source_block           str-319
_cod_database_code               4064403