Platinum(IV) Complexes with Chelating N-Heterocyclic Carbene Ligands
Meyer, Dirk; Ahrens, Sebastian; Strassner, Thomas; Organometallics 29 (2010) 3392–; doi:10.1021/om100488s

data_4066480
_publ_section_title
;
 Platinum(IV) Complexes with Chelating N-Heterocyclic Carbene Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3392
_journal_paper_doi               10.1021/om100488s
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C18 H24 Br2 N8 Pt, 2(H2 O), 2(Br)'
_chemical_formula_sum            'C18 H28 Br4 N8 O2 Pt'
_chemical_formula_weight         903.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 93.595(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6800(13)
_cell_length_b                   20.1220(12)
_cell_length_c                   8.318(6)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      17.121
_cell_measurement_theta_min      6.880
_cell_volume                     1282.9(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18441
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.731
_exptl_absorpt_correction_T_max  0.3907
_exptl_absorpt_correction_T_min  0.1927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_recrystallization_method DMSO/THF
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+2.0685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                2216
_reflns_number_total             2633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100488s_si_002.cif
_cod_data_source_block           Compound9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066480