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_4081759
_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 H14 Cl N3 O2 Pt'
_chemical_formula_sum            'C14 H14 Cl N3 O2 Pt'
_chemical_formula_weight         486.82
_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                90.000
_cell_angle_beta                 98.491(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.3170(11)
_cell_length_b                   12.1590(12)
_cell_length_c                   16.606(2)
_cell_measurement_reflns_used    79
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.074
_cell_measurement_theta_min      4.349?
_cell_volume                     1461.2(3)
_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    'Schakal-99 (E.Keller 1999)'
_computing_publication_material
'enCIFer (Allen et al., 2008), xcif 6.12 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10942
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    9.792
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.0860
_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    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0099P)^2^+1.7579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                1632
_reflns_number_total             2083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4004576_si_001.cif
_cod_data_source_block           compound_10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4081759