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_7715102
_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         'C31 H13 Au Cl10 N3 S Tl'
_chemical_formula_sum            'C31 H13 Au Cl10 N3 S Tl'
_chemical_formula_weight         1215.410
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                76.627(1)
_cell_angle_beta                 85.905(1)
_cell_angle_gamma                69.107(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2372(4)
_cell_length_b                   12.8751(4)
_cell_length_c                   13.5564(6)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.47
_cell_volume                     1782.56(12)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9948
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41470
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9948
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.464
_exptl_absorpt_correction_T_max  0.0210
_exptl_absorpt_correction_T_min  0.0049
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.2333.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128.688
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.6584
_refine_diff_density_min         -0.6468
_refine_diff_density_rms         0.1160
_refine_ls_d_res_high            0.7579
_refine_ls_d_res_low             8.5376
_refine_ls_goodness_of_fit_ref   1.0709
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.0620
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+0.9739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6379
_reflns_number_total             8531
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt04161a2.cif
_cod_data_source_block           bsm136dr29_2
_cod_depositor_comments
'Adding full bibliography for 7715100--7715102.cif.'
_cod_database_code               7715102
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S-C28 \\sim SA-C28
 with sigma of 0.02
 S-C31 \\sim SA-C31A
 with sigma of 0.02
 C28-C29 \\sim C28-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 S-C30 \\sim SA-C30A
 with sigma of 0.04
 C28-C30 \\sim C28-C30A
 with sigma of 0.04
 C28-C31 \\sim C28-C31A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C31A,
 C30A, C29A, N1, N2, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 S, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 SA, C29A, C30A, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(SA)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(S)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C21(H21), C23(H23),
 C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C31A(H31A),
 C30A(H30A), C29A(H29A)
;
_olex2_submission_special_instructions 'No special instructions were received'