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_4518553
_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         'C92 H92 Au2 O4 P6 Pt, 6(C H2 Cl2), 2(Cl O4)'
_chemical_formula_sum            'C98 H104 Au2 Cl14 O12 P6 Pt'
_chemical_formula_weight         2744.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.9660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1201(6)
_cell_length_b                   20.7108(6)
_cell_length_c                   23.5545(6)
_cell_measurement_reflns_used    8547
_cell_measurement_temperature    174.17
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.65
_cell_volume                     10532.0(5)
_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      174.17
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32449
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         2.174
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3656
_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 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.4906.
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    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9366
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0201P)^2^+38.6214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7336
_reflns_number_total             9366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c00222_si_003.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 4518552--4518555.cif.'
_cod_database_code               4518553
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.656
_shelx_estimated_absorpt_t_min   0.459
_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. Restrained distances
 Cl4-C50 = Cl5-C50
 1.771 with sigma of 0.01
 Cl4-Cl5
 2.916 with sigma of 0.03
 Cl9-C47 = Cl8-C47
 1.771 with sigma of 0.01
 Cl9-Cl8
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl5 \\sim C50: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl9 \\sim Cl8 \\sim C47: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl4, Cl5, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl9, Cl8, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl4(0.5) Cl5(0.5) C50(0.5) H50A(0.5) H50B(0.5) Cl9(0.5) Cl8(0.5)
 C47(0.5) H47A(0.5) H47B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
 C47(H47A,H47B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C35(H35), C34(H34), C33(H33), C32(H32), C31(H31), C44(H44), C43(H43), C41(H41)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_shelx_res_checksum              61126
_shelx_hkl_checksum              76179
_olex2_submission_special_instructions 'No special instructions were received'