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_7715306
_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         'C24 H18 Au N2 P S'
_chemical_formula_sum            'C24 H18 Au N2 P S'
_chemical_formula_weight         594.40
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-11-30 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4960(4)
_cell_length_b                   11.3452(6)
_cell_length_c                   21.6600(11)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.61
_cell_volume                     2068.37(18)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.230
_diffrn_reflns_theta_min         2.030
_exptl_absorpt_coefficient_mu    7.304
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1364 before and 0.0364 after correction. The Ratio of minimum to maximum transmission is 0.6315. 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    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0137
_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^)+(0.0152P)^2^+1.0889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5203
_reflns_number_total             5612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00238e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715304--7715308.cif.'
_cod_database_code               7715306
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.529
_shelx_estimated_absorpt_t_min   0.262
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C14(H14), C5(H5), C24(H24), C18(H18), C20(H20), C4(H4),
 C22(H22), C10(H10), C12(H12), C15(H15), C21(H21), C16(H16), C17(H17), C23(H23),
  C9(H9), C11(H11)
;
_shelx_res_checksum              64599
_olex2_submission_special_instructions 'No special instructions were received'