Luminescence color alteration induced by trapped solvent molecules in crystals of tetrahedral gold(i) complexes: near-unity luminescence mixed with thermally activated delayed fluorescence and phosphorescence.
Osawa, Masahisa; Yamayoshi, Hiroto; Hoshino, Mikio; Tanaka, Yuya; Akita, Munetaka; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9094–9103; doi:10.1039/c9dt01373c

data_7049976
_publ_section_title
;
 Luminescence color alteration induced by trapped solvent molecules in
 crystals of tetrahedral gold(i) complexes: near-unity luminescence mixed
 with thermally activated delayed fluorescence and phosphorescence.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9094
_journal_page_last               9103
_journal_paper_doi               10.1039/c9dt01373c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C92 H112 Au P4, C3 H7, C4 H8 O, Cl, O'
_chemical_formula_sum            'C99 H127 Au Cl O2 P4'
_chemical_formula_weight         1705.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-06
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.093(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4826(19)
_cell_length_b                   21.679(3)
_cell_length_c                   27.598(3)
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.19
_cell_volume                     9263(2)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0167
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.476
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1334 before and 0.0278 after correction.
The Ratio of minimum to maximum transmission is 0.8270.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.757
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16370
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+52.0775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14842
_reflns_number_total             16370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01373c2.cif
_cod_data_source_block           1OR
_cod_depositor_comments
'Adding full bibliography for 7049974--7049976.cif.'
_cod_original_cell_volume        9263.4(19)
_cod_database_code               7049976
_shelx_shelxl_version_number     2018/3
_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. Rigid bond restraints
 C41, C40, C42, C42A, C40A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C98, C99, C96, C97, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C92, C91, C90, C92A, C91A, C90A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C41 \\sim C40 \\sim C42 \\sim C42A \\sim C40A \\sim C41A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C98 \\sim C99 \\sim C96 \\sim C97 \\sim O1: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C92 \\sim C91 \\sim C90 \\sim C92A \\sim C91A \\sim C90A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C41A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C44) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45A)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44A) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C79A) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C80A) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C96) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90A) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C91A)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C92A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=
 Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C91A)=Sof(H91D)=
 Sof(H91E)=Sof(H91F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(1)
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C98(H98A,H98B), C94(H94A,H94B), C99(H99A,H99B), C96(H96A,
 H96B), C97(H97A,H97B)
5.b Me refined with riding coordinates:
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C32(H32A,H32B,H32C), C84(H84A,H84B,
 H84C), C88(H88A,H88B,H88C), C92(H92A,H92B,H92C), C34(H34A,H34B,H34C), C38(H38A,
 H38B,H38C), C37(H37A,H37B,H37C), C83(H83A,H83B,H83C), C82(H82A,H82B,H82C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C36(H36A,H36B,H36C), C41(H41A,H41B,
 H41C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C79(H79A,H79B,H79C), C42(H42A,
 H42B,H42C), C91(H91A,H91B,H91C), C46(H46A,H46B,H46C), C93(H93A,H93B,H93C),
 C90(H90A,H90B,H90C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C45A(H45D,H45E,
 H45F), C46A(H46D,H46E,H46F), C44A(H44D,H44E,H44F), C80A(H80D,H80E,H80F),
 C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C42A(H42D,H42E,H42F), C40A(H40D,
 H40E,H40F), C41A(H41D,H41E,H41F), C92A(H92D,H92E,H92F), C91A(H91D,H91E,H91F),
 C90A(H90D,H90E,H90F)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C15(H15), C54(H54), C72(H72), C12(H12), C27(H27), C6(H6), C20(H20),
 C58(H58), C30(H30), C23(H23), C24(H24), C76(H76), C16(H16), C70(H70), C61(H61),
  C18(H18), C29(H29), C66(H66), C75(H75), C3(H3), C52(H52), C64(H64), C57(H57),
 C8(H8), C5(H5), C69(H69), C55(H55), C67(H67), C11(H11), C62(H62), C73(H73),
 C17(H17), C63(H63), C2(H2), C21(H21), C48(H48), C51(H51), C9(H9), C49(H49)
;
_olex2_submission_special_instructions 'No special instructions were received'