Near-UV phosphorescent emitters: N-heterocyclic platinum(ii) tetracarbene complexes
Unger, Yvonne; Zeller, Alexander; Taige, Maria A.; Strassner, Thomas; Dalton Transactions  (2009) 4786–4794; doi:10.1039/b900655a

data_7001473
_publ_section_title
;
 Near-UV phosphorescent emitters: N-heterocyclic platinum(ii)
 tetracarbene complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4786
_journal_page_last               4794
_journal_paper_doi               10.1039/b900655a
_journal_year                    2009
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C26 H40 N8 Pt, 6(C2 H6 O S), 2(Br)'
_chemical_formula_sum            'C38 H76 Br2 N8 O6 Pt S6'
_chemical_formula_weight         1288.33
_chemical_name_common
;
Bis-(1,1'-di-isopropyl-3,3'-methylene-diimidazoline-2,2'-
diylidene) platinum(ii) dibromide
;
_chemical_name_systematic
;
Bis-(1,1'-di-isopropyl-3,3'-methylene-diimidazoline-2,2'-diylidene)
platinum(II) dibromide
;
_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                71.532(12)
_cell_angle_beta                 61.951(12)
_cell_angle_gamma                83.852(13)
_cell_formula_units_Z            1
_cell_length_a                   11.8960(14)
_cell_length_b                   11.985(2)
_cell_length_c                   12.036(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      22.904
_cell_measurement_theta_min      5.350
_cell_volume                     1434.7(4)
_computing_cell_refinement       'Dirax/Isq (Duisenberg & Schreurs, 1989-200)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-200)'
_computing_molecular_graphics    'Ortep III 1.0.3 (M.Burnett, C.Johson, 2000)'
_computing_publication_material  'XCIF 6.12 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51674
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine focused sealed tube'
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.03(Sheldrick, Bruker AXS Inc., 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_recrystallization_method
'slow diffusion of methanol into a saturated solution of the complex in DMSO'
_exptl_crystal_size_max          0.766
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.238
_platon_squeeze_details
;
Due to their severe disorder, two molecules of DMSO per asymmetric unit cell
are removed using the PLATON calc squeeze procedure. Therefore, the given
formula and the formula weight differ from the calculated ones.
;
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0354P)^2^+1.1853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                5799
_reflns_number_total             5954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900655a.txt
_cod_data_source_block           str-220e
_cod_database_code               7001473