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_7715101
_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_sum            'C43 H13 Au2 Cl20 N3 S Tl2'
_chemical_formula_weight         2115.30
_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'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 124.1240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   10.7247(3)
_cell_length_c                   30.8509(10)
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.916
_cell_measurement_theta_min      2.338
_cell_volume                     12215.2(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0871
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            137038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    10.993
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_description       plate
_exptl_crystal_F_000             7744
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.219
_refine_diff_density_min         -2.919
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14581
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+71.7021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7207
_reflns_number_total             14581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04161a2.cif
_cod_data_source_block           bsm132dr28
_cod_depositor_comments
'Adding full bibliography for 7715100--7715102.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715101
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.350
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              22515