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_4081760
_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         'C15 H17 N3 O3 Pt'
_chemical_formula_sum            'C15 H17 N3 O3 Pt'
_chemical_formula_weight         482.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                110.068(13)
_cell_angle_beta                 90.863(13)
_cell_angle_gamma                94.107(8)
_cell_formula_units_Z            4
_cell_length_a                   9.4410(6)
_cell_length_b                   11.2000(13)
_cell_length_c                   15.268(3)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      21.890
_cell_measurement_theta_min      4.117
_cell_volume                     1511.2(4)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22075
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    9.301
_exptl_absorpt_correction_T_max  0.1129
_exptl_absorpt_correction_T_min  0.0588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0120P)^2^+14.7445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3169
_reflns_number_total             4286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4004576_si_001.cif
_cod_data_source_block           compound_11
_cod_original_cell_volume        1511.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081760