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_7049974
_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         '2(C92 H112 Au P4), 2(Cl), C4 H8 O'
_chemical_formula_sum            'C188 H232 Au2 Cl2 O P8'
_chemical_formula_weight         3220.35
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 133.755(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.658(6)
_cell_length_b                   17.592(2)
_cell_length_c                   31.006(5)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.58
_cell_volume                     17595(4)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         1.313
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0797 before and 0.0204 after correction.
The Ratio of minimum to maximum transmission is 0.8875.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       plate
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.166
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         15560
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+59.8673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14152
_reflns_number_total             15560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01373c2.cif
_cod_data_source_block           1BG
_cod_depositor_comments
'Adding full bibliography for 7049974--7049976.cif.'
_cod_original_cell_volume        17594(4)
_cod_database_code               7049974
_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. Restrained distances
 C96-C93
 1.54 with sigma of 0.02
 C93-C94
 1.54 with sigma of 0.02
 C94-C95
 1.54 with sigma of 0.02
 C96-O1
 1.43 with sigma of 0.02
 C95-O1
 1.54 with sigma of 0.01
 C96-C94
 2.4 with sigma of 0.01
 C96-C95
 2.4 with sigma of 0.01
 C93-C95
 2.4 with sigma of 0.01
 C94-O1
 2.4 with sigma of 0.01
 C93-O1
 2.4 with sigma of 0.01
3. Rigid bond restraints
 C79, C80, C78, C79A, C80A, C78A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C46, C44, C44A, C46A, C45A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C79 \\sim C80 \\sim C78 \\sim C79A \\sim C80A \\sim C78A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim C44 \\sim C44A \\sim C46A \\sim C45A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79A)
\\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C78A) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C44A)
\\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C45A) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C96) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) = Uanis(C96) = Uanis(C93) = Uanis(C94) = Uanis(C95)
5. Others
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(2)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
 Fixed Sof: O1(0.5) C93(0.5) H93A(0.5) H93B(0.5) C95(0.5) H95A(0.5) H95B(0.5)
 C94(0.5) H94A(0.5) H94B(0.5) C96(0.5) H96A(0.5) H96B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C95(H95A,H95B), C94(H94A,H94B), C96(H96A,H96B)
6.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C45(H45A,H45B,H45C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C), C36(H36A,H36B,H36C), C83(H83A,H83B,H83C), C79(H79A,H79B,H79C), C91(H91A,
 H91B,H91C), C80(H80A,H80B,H80C), C40(H40A,H40B,H40C), C82(H82A,H82B,H82C),
 C46(H46A,H46B,H46C), C33(H33A,H33B,H33C), C88(H88A,H88B,H88C), C44(H44A,H44B,
 H44C), C38(H38A,H38B,H38C), C87(H87A,H87B,H87C), C37(H37A,H37B,H37C), C41(H41A,
 H41B,H41C), C86(H86A,H86B,H86C), C42(H42A,H42B,H42C), C78(H78A,H78B,H78C),
 C34(H34A,H34B,H34C), C90(H90A,H90B,H90C), C44A(H44D,H44E,H44F), C46A(H46D,H46E,
 H46F), C45A(H45D,H45E,H45F), C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F),
 C78A(H78D,H78E,H78F)
6.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C70(H70), C9(H9), C8(H8), C63(H63), C26(H26), C52(H52),
 C21(H21), C17(H17), C66(H66), C11(H11), C51(H51), C75(H75), C23(H23), C69(H69),
  C49(H49), C2(H2), C30(H30), C62(H62), C18(H18), C2BA(H2BA), C72(H72),
 C12(H12), C15(H15), C48(H48), C64(H64), C29(H29), C58(H58), C3(H3), C55(H55),
 C57(H57), C61(H61), C27(H27), C76(H76), C73(H73), C54(H54), C6(H6), C5(H5),
 C67(H67)
;
_olex2_submission_special_instructions 'No special instructions were received'