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_7702187
_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 Au2 Cl2 P2'
_chemical_formula_sum            'C34 H32 Au2 Cl2 P2'
_chemical_formula_weight         967.38
_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             2016-04-07
_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                90.233(1)
_cell_angle_beta                 93.362(1)
_cell_angle_gamma                103.812(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0644(7)
_cell_length_b                   11.2837(7)
_cell_length_c                   13.1885(9)
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.887
_cell_measurement_theta_min      2.741
_cell_volume                     1595.91(18)
_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)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 0.9704
_diffrn_measured_fraction_theta_max 0.9704
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7458
_diffrn_reflns_theta_full        25.0271
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.473
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.6857.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0130
_exptl_crystal_description       block
_exptl_crystal_F_000             916.0
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.056
_refine_diff_density_max         3.5875
_refine_diff_density_min         -4.2164
_refine_diff_density_rms         0.3313
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             13.1635
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0296
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      0.9913
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+90.1204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1354
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5205
_reflns_number_total             5645
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt01097h2.cif
_cod_data_source_block           Complex1d
_cod_database_code               7702187
_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. Rigid bond restraints
 C15, C14, C17, C16, C13, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C8, C7, C9, C10, C1, C2, C6, C3, C4, C5, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C33, C34, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C14, C17, C16, C13, C18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim C14 \\sim C17 \\sim C16 \\sim C13 \\sim C18: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C12 \\sim C8 \\sim C7 \\sim C9 \\sim C10 \\sim C1 \\sim C2 \\sim C6 \\sim C3
\\sim C4 \\sim C5 \\sim C11: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C32 \\sim C33 \\sim C34 \\sim C31: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15 \\sim C14 \\sim C17 \\sim C16 \\sim C13 \\sim C18: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C14) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C28(H28), C27(H27), C12(H12), C9(H9), C10(H10), C24(H24),
 C21(H21), C22(H22), C23(H23), C15(H15), C17(H17), C16(H16), C18(H18), C6(H6),
 C3(H3), C4(H4), C5(H5), C11(H11)
4.b Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C31(H31a,H31b,
 H31c)
;
_olex2_submission_special_instructions 'No special instructions were received'