C∧C* Cyclometalated Platinum(II) Complexes with Dibenzofuranyl-1,2,4-triazol-5-ylidene Ligands: Synthesis, Characterization, and Photoluminescent Properties
Tenne, Mario; Metz, Stefan; Wagenblast, Gerhard; Münster, Ingo; Strassner, Thomas; Organometallics 34 (2015) 4433–; doi:10.1021/acs.organomet.5b00136

data_4086311
_publ_section_title
;
 C&#x2227;C* Cyclometalated Platinum(II) Complexes with
 Dibenzofuranyl-1,2,4-triazol-5-ylidene Ligands: Synthesis,
 Characterization, and Photoluminescent Properties
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4433
_journal_paper_doi               10.1021/acs.organomet.5b00136
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H21 N3 O3 Pt'
_chemical_formula_sum            'C30 H21 N3 O3 Pt'
_chemical_formula_weight         666.59
_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                90.00
_cell_angle_beta                 108.503(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9500(13)
_cell_length_b                   7.4700(14)
_cell_length_c                   25.877(4)
_cell_measurement_reflns_used    109
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      16.503
_cell_measurement_theta_min      4.211
_cell_volume                     2373.8(6)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 2001)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Alomare 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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37461
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    5.951
_exptl_absorpt_correction_T_max  0.5820
_exptl_absorpt_correction_T_min  0.1348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+10.8371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                2548
_reflns_number_total             3404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00136_si_002.cif
_cod_data_source_block           compound_11
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4086311