Phosphorescent PtAu2 Complexes with Differently Positioned Carbazole-Acetylide Ligands for Solution-Processed Organic Light-Emitting Diodes with External Quantum Efficiencies of over 20.
Xu, Liang-Jin; Zeng, Xian-Chong; Wang, Jin-Yun; Zhang, Li-Yi; Chi, Yun; Chen, Zhong-Ning; ACS applied materials & interfaces  (2016) –; doi:10.1021/acsami.6b06707

data_4513929
_publ_section_title
;
 Phosphorescent PtAu2 Complexes with Differently Positioned
 Carbazole-Acetylide Ligands for Solution-Processed Organic Light-Emitting
 Diodes with External Quantum Efficiencies of over 20.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.6b06707
_journal_year                    2016
_chemical_formula_sum            'C108 H92 Au2 Cl2 N2 O9 P6 Pt'
_chemical_formula_weight         2407.58
_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                116.697(13)
_cell_angle_beta                 98.59(3)
_cell_angle_gamma                94.41(2)
_cell_formula_units_Z            1
_cell_length_a                   12.401(6)
_cell_length_b                   14.396(6)
_cell_length_c                   15.709(9)
_cell_measurement_reflns_used    11069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5204
_cell_measurement_theta_min      2.0006
_cell_volume                     2444(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  Meccury
_diffrn_measurement_method       '\w scans'
_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  0.1015
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_T_max  0.4576
_exptl_absorpt_correction_T_min  0.3905
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     1293
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0810
_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^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                6702
_reflns_number_total             8450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b06707_si_001.cif
_cod_data_source_block           1-Et2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4513929