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_4518552
_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         '4(C2 H3 N), C84 H68 Au2 O4 P6 Pt, 2(Cl O4)'
_chemical_formula_sum            'C92 H80 Au2 Cl2 N4 O12 P6 Pt'
_chemical_formula_weight         2279.34
_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     direct
_audit_creation_date             2020-07-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                87.120(2)
_cell_angle_beta                 85.473(2)
_cell_angle_gamma                63.756(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3536(7)
_cell_length_b                   13.7853(7)
_cell_length_c                   26.6637(15)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.77
_cell_volume                     4388.0(4)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38818
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.363
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.4187.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.776
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         15943
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0669P)^2^+18.7938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13766
_reflns_number_total             15943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c00222_si_004.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 4518552--4518555.cif.'
_cod_database_code               4518552
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.626
_shelx_estimated_absorpt_t_min   0.425
_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. Shared sites
{Cl2, Cl2A}
3. Restrained distances
 Cl2-O11 = Cl2-O10 = Cl2-O9 = Cl2-O12
 1.43 with sigma of 0.02
 Cl2A-O10A = Cl2A-O9A = Cl2A-O12A = Cl2A-O11A
 1.43 with sigma of 0.02
 O11-O10 = O11-O9 = O11-O12 = O10-O9 = O10-O12 = O9-O12
 2.32 with sigma of 0.02
 O10A-O9A = O10A-O12A = O10A-O11A = O9A-O12A = O9A-O11A = O12A-O11A
 2.32 with sigma of 0.02
4. Rigid bond restraints
 Cl2, O11, O10, O9, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2A, O10A, O9A, O12A, O11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C90, C89, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Cl2 \\sim O11 \\sim O10 \\sim O9 \\sim O12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl2A \\sim O10A \\sim O9A \\sim O12A \\sim O11A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C90 \\sim C89 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(Cl2) = Uanis(Cl2A)
6. Others
 Sof(Cl2A)=Sof(O10A)=Sof(O9A)=Sof(O12A)=Sof(O11A)=1-FVAR(1)
 Sof(Cl2)=Sof(O11)=Sof(O10)=Sof(O9)=Sof(O12)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C61(H61A,H61B), C62(H62A,H62B)
7.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C59(H59), C58(H58),
  C57(H57), C56(H56), C53(H53), C52(H52), C51(H51), C50(H50), C2(H2), C3(H3),
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C29(H29), C28(H28), C27(H27), C26(H26), C23(H23),
  C22(H22), C21(H21), C20(H20), C69(H69), C71(H71), C72(H72), C81(H81),
 C79(H79), C78(H78)
7.c Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C91(H91A,
 H91B,H91C)
;
_shelx_res_checksum              36005
_shelx_hkl_checksum              42144
_olex2_submission_special_instructions 'No special instructions were received'