Terpyridine isomerism as a tool for tuning red-to-NIR emissive properties in heteronuclear gold(I)-thallium(I) complexes.
Royo, David; Moreno, Sonia; Rodríguez-Castillo, María; Monge, Miguel; Olmos, M. Elena; Zubkov, Fedor I.; Pronina, Anastasia A.; Mahmoudi, Ghodrat; López-de-Luzuriaga, José M; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4652–4661; doi:10.1039/d3dt04161a

data_7715100
_publ_section_title
;
 Terpyridine isomerism as a tool for tuning red-to-NIR emissive properties
 in heteronuclear gold(I)-thallium(I) complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4652
_journal_page_last               4661
_journal_paper_doi               10.1039/d3dt04161a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 Au Cl10, C19 H13 N3 S Tl'
_chemical_formula_sum            'C31 H13 Au Cl10 N3 S Tl'
_chemical_formula_weight         1215.34
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                89.270(3)
_cell_angle_beta                 86.508(3)
_cell_angle_gamma                88.089(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5516(8)
_cell_length_b                   10.9165(9)
_cell_length_c                   15.3597(13)
_cell_measurement_reflns_used    7770
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.28
_cell_volume                     1764.9(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    9.557
_exptl_absorpt_correction_T_max  0.0210
_exptl_absorpt_correction_T_min  0.0040
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0792 after correction.
The Ratio of minimum to maximum transmission is 0.1905.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.486
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.1296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5076
_reflns_number_total             7481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04161a2.cif
_cod_data_source_block           bsm159dr27_3
_cod_depositor_comments
'Adding full bibliography for 7715100--7715102.cif.'
_cod_database_code               7715100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.300
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              30784