Elaborate Design of d<sup>8</sup>-d<sup>10</sup> Heteronuclear Phosphors for Ultrahigh-Efficiency Solution-Processed Organic Light-Emitting Diodes.
Wang, Zhao-Yi; Zhang, Li-Yi; Xu, Liang-Jin; Shi, Lin-Xi; Wang, Jin-Yun; Chen, Zhong-Ning; ACS applied materials & interfaces 13 (2021) 14433–14439; doi:10.1021/acsami.1c00222

data_4518554
_publ_section_title
;
 Elaborate Design of d<sup>8</sup>-d<sup>10</sup> Heteronuclear Phosphors
 for Ultrahigh-Efficiency Solution-Processed Organic Light-Emitting
 Diodes.
;
_journal_issue                   12
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              14433
_journal_page_last               14439
_journal_paper_doi               10.1021/acsami.1c00222
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C84 H76 Au2 O4 P6 Pt, 2(Cl O4), 4(C H2 Cl2)'
_chemical_formula_sum            'C88 H84 Au2 Cl10 O12 P6 Pt'
_chemical_formula_weight         2462.89
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                72.828(2)
_cell_angle_beta                 66.057(2)
_cell_angle_gamma                81.140(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1943(7)
_cell_length_b                   13.6496(7)
_cell_length_c                   14.7391(7)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.26
_cell_volume                     2316.1(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18889
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         2.257
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.116
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.4614.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.652
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+1.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7247
_reflns_number_total             8265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c00222_si_002.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 4518552--4518555.cif.'
_cod_database_code               4518554
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.579
_shelx_estimated_absorpt_t_min   0.514
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C43(H43A,H43B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C32(H32), C26(H26), C40(H40), C10(H10), C16(H16), C20(H20), C19(H19),
 C17(H17), C18(H18), C22(H22), C25(H25), C12(H12), C23(H23), C5(H5), C31(H31),
 C30(H30), C29(H29), C24(H24), C37(H37), C4(H4), C39(H39), C14(H14), C7(H7),
 C13(H13), C11(H11), C6(H6), C28(H28)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              19307
_shelx_hkl_checksum              38092
_olex2_submission_special_instructions 'No special instructions were received'