Dinuclear platinum complexes containing aryl-isoquinoline and oxadiazole-thiol with an efficiency of over 8.8%: in-depth investigation of the relationship between their molecular structure and near-infrared electroluminescent properties in PLEDs
Wenjing Xiong; Fanyuan Meng; Hua Tan; Yafei Wang; Pu Wang; Youming Zhang; Qiang Tao; Shijian Su; Weiguo Zhu; Journal of Materials Chemistry C 4 (2016) 6007–6015; doi:10.1039/C6TC00825A

data_7234870
_publ_section_title
;
 Dinuclear platinum complexes containing aryl-isoquinoline and
 oxadiazole-thiol with an efficiency of over 8.8%: in-depth investigation
 of the relationship between their molecular structure and near-infrared
 electroluminescent properties in PLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6007
_journal_page_last               6015
_journal_paper_doi               10.1039/C6TC00825A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C46 H30 N6 O2 Pt2 S2'
_chemical_formula_sum            'C46 H0.25 N6 O2 Pt2 S2'
_chemical_formula_weight         1123.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.737(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9601(6)
_cell_length_b                   16.5337(8)
_cell_length_c                   18.6183(10)
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5430
_cell_measurement_theta_min      3.8570
_cell_volume                     3840.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.8814
_diffrn_measurement_details
;
  1 omega  -65.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229  -57.0000  -60.0000 58

  2 omega  -48.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -57.0000   30.0000 83

  3 omega   36.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072 -178.0000    0.0000 38

  4 omega  -36.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -38.0000   60.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0333968000
_diffrn_orient_matrix_UB_12      0.0323232000
_diffrn_orient_matrix_UB_13      0.0050453000
_diffrn_orient_matrix_UB_21      0.0158411000
_diffrn_orient_matrix_UB_22      0.0227359000
_diffrn_orient_matrix_UB_23      -0.0275302000
_diffrn_orient_matrix_UB_31      -0.0432273000
_diffrn_orient_matrix_UB_32      -0.0166109000
_diffrn_orient_matrix_UB_33      -0.0279714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18255
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2089
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.219
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0733
_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^)+(0.0872P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                4822
_reflns_number_total             7832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-6007.cif
_cod_data_source_block           0628-ypf-121aaa
_cod_database_code               7234870