Luminescent gold-thallium derivatives with a pyridine-containing 12-membered aza-thioether macrocycle.
Caddeo, Francesco; Fernández-Moreira, Vanesa; Arca, Massimiliano; Pintus, Anna; Laguna, Antonio; Lippolis, Vito; Gimeno, M Concepción; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9709–9718; doi:10.1039/d1dt01599k

data_7707692
_publ_section_title
;
 Luminescent gold-thallium derivatives with a pyridine-containing
 12-membered aza-thioether macrocycle.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9709
_journal_page_last               9718
_journal_paper_doi               10.1039/d1dt01599k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C35 H15 Au2 F20 N S3 Tl2'
_chemical_formula_weight         1728.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    24106
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w rotations'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43489
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.861
_diffrn_reflns_theta_min         4.215
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.962
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.37236
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0234P)^2^+3.7516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8510
_reflns_number_total             9282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01599k2.cif
_cod_data_source_block           c313
_cod_depositor_comments
'Adding full bibliography for 7707691--7707693.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707692
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.089
_shelx_estimated_absorpt_t_max   0.182
_shelx_res_checksum              18189
_shelx_hkl_checksum              34717