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_4518555
_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
'C104 H86 Au O8 P6 Pt2, 3(C H2 Cl2), Cl O4, 2(C2 H3 N), C Cl2, O'
_chemical_formula_sum            'C112 H98 Au Cl9 N2 O13 P6 Pt2'
_chemical_formula_weight         2771.93
_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             2020-08-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                97.061(3)
_cell_angle_beta                 99.631(3)
_cell_angle_gamma                95.252(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2884(10)
_cell_length_b                   16.9733(17)
_cell_length_c                   25.489(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.46
_cell_volume                     5587.9(8)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50221
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_min         2.461
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.7539.
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    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.616
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         20374
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+83.8651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17457
_reflns_number_total             20374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c00222_si_005.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 4518552--4518555.cif.'
_cod_original_cell_volume        5588.0(8)
_cod_database_code               4518555
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.555
_shelx_estimated_absorpt_t_min   0.489
_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
{Cl6, Cl6'}
{C107, C07'}
3. Restrained distances
 C82-O3
 1.38 with sigma of 0.01
 O3-C83
 1.48 with sigma of 0.01
 C1B-N2
 2.593 with sigma of 0.02
 N2-C1A
 1.14 with sigma of 0.02
 C1A-N2
 1.137 with sigma of 0.01
 C1A-C1B
 1.456 with sigma of 0.01
 O6-C94
 1.42 with sigma of 0.01
 C1B-C1A
 1.37 with sigma of 0.01
 C107-Cl6 = C107-Cl7 = C07'-Cl6' = C07'-Cl7'
 1.765 with sigma of 0.02
 C108-Cl8 = C108-Cl9 = C108-Cl8'
 1.765 with sigma of 0.02
 N1-C01
 1.15 with sigma of 0.01
 C01-C02
 1.45 with sigma of 0.01
 C81-C83
 2.75 with sigma of 0.01
 N2-C1B
 2.59 with sigma of 0.04
 Cl6-Cl7 = Cl6'-Cl7'
 2.95 with sigma of 0.04
 Cl8-Cl9 = Cl8-Cl8' = Cl9-Cl8'
 2.95 with sigma of 0.04
 N1-C02
 2.6 with sigma of 0.01
4. Restrained planarity
 C78, C77, C79, C80, O4, C84, C81, C82, O3, C83, C76, C75
 with sigma of 0.1
 C85, C86, C87, C92, C88, C91, C89, C90, O5, C93, O6, C94
 with sigma of 0.1
5. Rigid bond restraints
 C75, C76, C77, C82, C78, C79, C81, C80, O4, C84, O3, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C85, C86, C87, O5, C93, C92, C88, C91, C89, C90, O6, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C1A, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C107, Cl6, Cl7, Cl7'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl8, Cl9, C108, Cl8'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01, C02, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim
O3 \\sim C83 \\sim O4 \\sim C84: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C85 \\sim C86 \\sim C87 \\sim C92 \\sim C88 \\sim O5 \\sim C93 \\sim C91 \\sim
C90 \\sim C89 \\sim O6 \\sim C94: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N2 \\sim C1A \\sim C1B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C107 \\sim Cl6 \\sim Cl7 \\sim Cl7': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Cl8 \\sim Cl9 \\sim C108 \\sim Cl8': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C01 \\sim C02 \\sim N1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O01) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C01) \\sim Ueq, Uanis(C02)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl6) = Uanis(Cl6')
Uanis(C107) = Uanis(C07')
7. Others
 Sof(C07')=Sof(H07A)=Sof(H07B)=Sof(Cl6')=Sof(Cl7')=1-FVAR(1)
 Sof(C107)=Sof(H10K)=Sof(H10L)=Sof(Cl6)=Sof(Cl7)=FVAR(1)
 Fixed Sof: Cl8(0.66667) Cl9(0.66667) Cl8'(0.66667)
8.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C62(H62A,H62B), C61(H61A,H61B), C64(H64A,H64B), C106(H10G,
 H10H), C105(H10I,H10J), C107(H10K,H10L), C07'(H07A,H07B)
8.b Me refined with riding coordinates:
 C02(H02A,H02B,H02C)
8.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C88(H88), C14(H14), C18(H18), C48(H48), C47(H47), C46(H46),
 C45(H45), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
  C41(H41), C59(H59), C58(H58), C57(H57), C56(H56), C50(H50), C51(H51),
 C52(H52), C53(H53), C91(H91), C101(H101), C99(H99), C98(H98), C2(H2), C3(H3),
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C29(H29), C28(H28),
 C27(H27), C26(H26), C20(H20), C21(H21), C22(H22), C23(H23), C15(H15), C16(H16),
  C17(H17), C81(H81), C79(H79), C78(H78), C68(H68), C69(H69), C71(H71), C89(H89)
8.d Fitted hexagon refined as free rotating group:
 C77(C82,C81,C80,C79,C78)
8.e Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C), C104(H10A,H10B,H10C), C103(H10D,H10E,H10F), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C83(H83A,H83B,H83C), C94(H94A,H94B,H94C),
 C84(H84A,H84B,H84C), C1B(H1BA,H1BB,H1BC)
;
_shelx_res_checksum              94695
_shelx_hkl_checksum              10157
_olex2_submission_special_instructions 'No special instructions were received'