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_7707691
_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            'C11 H15 F6 N P S3 Tl'
_chemical_formula_weight         606.76
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
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_atom_sites_solution_secondary   difmap
_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                 90
_cell_angle_gamma                90
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w rotations'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17326
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         4.181
_diffrn_source                   'Enhance (Mo) X-ray Source'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.22949
_refine_diff_density_max         2.948
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_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3172
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0542P)^2^+18.5164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2637
_reflns_number_total             3172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01599k2.cif
_cod_data_source_block           c292
_cod_depositor_comments
;
Adding full bibliography for 7707691--7707693.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         970.81
_cod_original_formula_units_Z            5
_cod_original_formula_sum        'C17.60 H24 F9.60 N1.60 P1.60 S4.80 Tl1.60'
_cod_database_code               7707691
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.586
_shelx_res_checksum              68545
_shelx_hkl_checksum              29601