Phosphorescent Platinum(II) Complexes Based on C∧C* Cyclometalating Aryltriazol-5-ylidenes
Tenne, Mario; Metz, Stefan; Münster, Ingo; Wagenblast, Gerhard; Strassner, Thomas; Organometallics 32 (2013) 6257–; doi:10.1021/om4004576

data_4081762
_publ_section_title
;
 Phosphorescent Platinum(II) Complexes Based on C&#x2227;C*
 Cyclometalating Aryltriazol-5-ylidenes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6257
_journal_paper_doi               10.1021/om4004576
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C14 H15 N3 O2 Pt'
_chemical_formula_sum            'C14 H15 N3 O2 Pt'
_chemical_formula_weight         452.38
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_beta                 105.962(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8710(11)
_cell_length_b                   8.7610(8)
_cell_length_c                   14.9730(11)
_cell_measurement_reflns_used    520
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      22.770
_cell_measurement_theta_min      4.515
_cell_volume                     1371.1(2)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \f
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21409
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    10.239
_exptl_absorpt_correction_T_max  0.2946
_exptl_absorpt_correction_T_min  0.0852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0151P)^2^+0.6788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                2139
_reflns_number_total             2810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4004576_si_001.cif
_cod_data_source_block           compound_21
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4081762