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_7715308
_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         'C33 H39 Au N4 S'
_chemical_formula_sum            'C33 H39 Au N4 S'
_chemical_formula_weight         720.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-17 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.458(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.819(2)
_cell_length_b                   14.047(3)
_cell_length_c                   18.837(3)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.26
_cell_volume                     3107.5(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'Bruker APEX2 area detector'
_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 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            120163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_min         1.734
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.6356.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0148P)^2^+2.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6957
_reflns_number_total             7800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00238e2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715304--7715308.cif.'
_cod_original_cell_volume        3107.5(9)
_cod_database_code               7715308
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.670
_shelx_estimated_absorpt_t_min   0.445
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-H33C \\sim C33B-H33E
 with sigma of 0.02
 C33-H33A \\sim C33B-H33F
 with sigma of 0.04
 C33-H33B \\sim C33B-H33D
 with sigma of 0.04
 H33A-H33B \\sim H33F-H33D
 with sigma of 0.04
 H33A-H33C \\sim H33F-H33E
 with sigma of 0.04
 H33B-H33C \\sim H33D-H33E
 with sigma of 0.04
 C32-H32A \\sim C32B-H32E
 with sigma of 0.04
 C32-H32B \\sim C32B-H32D
 with sigma of 0.04
 C32-H32C \\sim C32B-H32F
 with sigma of 0.04
 H32A-H32B \\sim H32E-H32D
 with sigma of 0.04
 H32A-H32C \\sim H32E-H32F
 with sigma of 0.04
 H32B-H32C \\sim H32D-H32F
 with sigma of 0.04
 C31-H31 \\sim C31-H31A
 with sigma of 0.02
 C31-C33 \\sim C31-C33B
 with sigma of 0.04
 C31-H33A \\sim C31-H33F
 with sigma of 0.04
 C31-H33B \\sim C31-H33D
 with sigma of 0.04
 C31-H33C \\sim C31-H33E
 with sigma of 0.04
 C31-C32 \\sim C31-C32B
 with sigma of 0.04
 C31-H32A \\sim C31-H32E
 with sigma of 0.04
 C31-H32B \\sim C31-H32D
 with sigma of 0.04
 C31-H32C \\sim C31-H32F
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C31, H31, C33, H33A, H33B, H33C, C32, H32A, H32B, H32C, H32D, H31A, C33B,
 H33D, H33E, C32B, H32E, H32F, H33F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H32D)=Sof(H31A)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(C32B)=Sof(H32E)=
 Sof(H32F)=Sof(H33F)=1-FVAR(1)
 Sof(H31)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C16(H16), C20(H20), C31(H31)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C24(H24), C8(H8), C2(H2), C26(H26), C13(H13), C25(H25), C14(H14),
 C4(H4), C3(H3), C12(H12)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C)
;
_shelx_res_checksum              30876
_olex2_submission_special_instructions 'No special instructions were received'