Using phosphorescent PtAu3 clusters for superior solution-processable organic light emitting diodes with very small efficiency roll-off
Natarajan, Nagarajan; Shi, Lin-Xi; Xiao, Hui; Wang, Jin-Yun; Zhang, Li-Yi; Zhang, Xu; Chen, Zhong-Ning; Journal of Materials Chemistry C 6 (2018) 8966–; doi:10.1039/C8TC03270J

data_7237464
_publ_section_title
;
 Using phosphorescent PtAu3 clusters for superior solution-processable
 organic light emitting diodes with very small efficiency roll-off
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8966
_journal_paper_doi               10.1039/C8TC03270J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C118 H96 Au3 Cl3 N2 O8 P8 Pt'
_chemical_formula_weight         2810.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.71(3)
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                116.03(3)
_cell_formula_units_Z            2
_cell_length_a                   19.075(4)
_cell_length_b                   20.069(4)
_cell_length_c                   20.257(4)
_cell_measurement_reflns_used    16074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5984
_cell_measurement_theta_min      2.0213
_cell_volume                     6676(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.2175
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41783
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    4.533
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The unit cell contains highly disordered CH2Cl2 molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         4.525
_refine_diff_density_min         -3.182
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         22342
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11711
_reflns_number_total             22342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03270j2.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237464
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.4939
_shelx_estimated_absorpt_t_max   1
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              88613