Access to long-lived room temperature phosphorescence through auration of 2,1,3-benzothiadiazole.
Posada Urrutia, Mauricio; Kaul, Nidhi; Kaper, Tobias; Hurrell, Dustin; Chiang, Linus; Wells, Jordann A. L.; Orthaber, Andreas; Hammarström, Leif; Pilarski, Lukasz T.; Dyrager, Christine; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5658–5664; doi:10.1039/d4dt00238e

data_7715307
_publ_section_title
;
 Access to long-lived room temperature phosphorescence through auration of
 2,1,3-benzothiadiazole.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5658
_journal_page_last               5664
_journal_paper_doi               10.1039/d4dt00238e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H27 Au N4 S'
_chemical_formula_sum            'C27 H27 Au N4 S'
_chemical_formula_weight         636.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-01-17 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                105.2530(10)
_cell_angle_beta                 100.3180(10)
_cell_angle_gamma                102.0320(10)
_cell_formula_units_Z            4
_cell_length_a                   10.3239(4)
_cell_length_b                   15.6203(6)
_cell_length_c                   16.6809(7)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.227
_cell_measurement_theta_min      2.497
_cell_volume                     2458.97(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_min         2.082
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.090
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1587 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.8172.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13393
_refine_ls_number_restraints     686
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+4.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11662
_reflns_number_total             13393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00238e2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715304--7715308.cif.'
_cod_database_code               7715307
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.529
_shelx_estimated_absorpt_t_min   0.348
_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. Restrained distances
 Au1A-C1A \\sim Au1A-C1B
 with sigma of 0.02
 S1A-N1A \\sim S1B-N1B
 with sigma of 0.02
 S1A-N2A \\sim S1B-N2B
 with sigma of 0.02
 N1A-C2A \\sim N1B-C2B
 with sigma of 0.02
 N2A-C3A \\sim N2B-C3B
 with sigma of 0.02
 C3A-C2A \\sim C3B-C2B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C2A-C1A \\sim C2B-C1B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 Au1A-C2A \\sim Au1A-C2B
 with sigma of 0.04
 Au1A-C6A \\sim Au1A-C6B
 with sigma of 0.04
 S1A-C3A \\sim S1B-C3B
 with sigma of 0.04
 S1A-C2A \\sim S1B-C2B
 with sigma of 0.04
 N1A-N2A \\sim N1B-N2B
 with sigma of 0.04
 N1A-C3A \\sim N1B-C3B
 with sigma of 0.04
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.04
 N2A-C2A \\sim N2B-C2B
 with sigma of 0.04
 N2A-C4A \\sim N2B-C4B
 with sigma of 0.04
 C3A-C1A \\sim C3B-C1B
 with sigma of 0.04
 C3A-C5A \\sim C3B-C5B
 with sigma of 0.04
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C6B) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(S1B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1B) \\sim Ueq,
Uanis(C6B) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1B)=Sof(N1B)=Sof(N2B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(C2B)=Sof(C1B)=
 Sof(C6B)=Sof(H6B)=Sof(C5B)=Sof(H5B)=1-FVAR(1)
 Sof(S1A)=Sof(N1A)=Sof(N2A)=Sof(C3A)=Sof(C2A)=Sof(C1A)=Sof(C6A)=Sof(H6A)=
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C8(H8), C9A(H9A), C21(H21), C14(H14), C23A(H23A), C8A(H8A),
 C12(H12), C9(H9), C5(H5), C4(H4), C14A(H14A), C6(H6), C23(H23), C12A(H12A),
 C6A(H6A), C5A(H5A), C4A(H4A), C4B(H4B), C6B(H6B), C5B(H5B)
6.b Fitted hexagon refined as free rotating group:
 C3A(C2A,C1A,C6A,C5A,C4A), C4B(C3B,C2B,C1B,C6B,C5B)
6.c Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C16(H16D,H16E,H16F), C16A(H16A,H16B,H16C), C25(H25D,
 H25E,H25F), C27(H27D,H27E,H27F), C26A(H26A,H26B,H26C), C18(H18D,H18E,H18F),
 C26(H26D,H26E,H26F), C25A(H25A,H25B,H25C), C18A(H18A,H18B,H18C), C27A(H27A,
 H27B,H27C), C17(H17D,H17E,H17F)
;
_shelx_res_checksum              58151
_olex2_submission_special_instructions 'No special instructions were received'