Near-unity thermally activated delayed fluorescence efficiency in three- and four-coordinate Au(i) complexes with diphosphine ligands.
Osawa, Masahisa; Aino, Masa-Aki; Nagakura, Takaki; Hoshino, Mikio; Tanaka, Yuya; Akita, Munetaka; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8229–8239; doi:10.1039/c8dt01097h

data_7702190
_publ_section_title
;
 Near-unity thermally activated delayed fluorescence efficiency in three-
 and four-coordinate Au(i) complexes with diphosphine ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8229
_journal_page_last               8239
_journal_paper_doi               10.1039/c8dt01097h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H32 Au Cl P2'
_chemical_formula_sum            'C34 H32 Au Cl P2'
_chemical_formula_weight         734.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2016-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-03-15 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                107.720(2)
_cell_angle_beta                 92.630(2)
_cell_angle_gamma                92.460(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9273(11)
_cell_length_b                   17.009(2)
_cell_length_c                   20.077(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.42
_cell_volume                     2895.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.9759
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13785
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.306
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0983 before and 0.0244 after correction.
The Ratio of minimum to maximum transmission is 0.8774.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6858
_exptl_crystal_description       block
_exptl_crystal_F_000             1448.0
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.8668
_refine_diff_density_min         -0.9249
_refine_diff_density_rms         0.0957
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             16.1726
_refine_ls_goodness_of_fit_ref   1.1342
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    116
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1342
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+3.2621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9370
_reflns_number_total             10254
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt01097h2.cif
_cod_data_source_block           Complex1
_cod_database_code               7702190
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Au1aa) = Uanis(Au1a)
Uanis(Au1bb) = Uanis(Au1b)
3. Others
 Sof(Au1aa)=1-FVAR(1)
 Sof(Au1a)=FVAR(1)
 Sof(Au1bb)=1-FVAR(2)
 Sof(Au1b)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C24(H24),
  C30(H30), C33(H33), C31(H31), C32(H32), C39(H39), C38(H38), C37(H37),
 C36(H36), C43(H43), C42(H42), C44(H44), C45(H45), C53(H53), C51(H51), C50(H50),
  C52(H52), C60(H60), C58(H58), C59(H59), C57(H57), C67(H67), C65(H65),
 C66(H66), C68(H68)
4.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C14(H14a,H14b,H14c), C27(H27a,H27b,H27c), C34(H34a,H34b,
 H34c), C47(H47a,H47b,H47c), C54(H54a,H54b,H54c), C61(H61a,H61b,H61c), C62(H62a,
 H62b,H62c)
;
_olex2_submission_special_instructions 'No special instructions were received'