Heterometallic gold(I)-thallium(I) compounds with crown thioethers.
Blake, Alexander J.; Donamaría, Rocío; Fernández, Eduardo J; Lasanta, Tania; Lippolis, Vito; López-de-Luzuriaga, José M; Manso, Elena; Monge, Miguel; Olmos, M. Elena; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11559–11570; doi:10.1039/c3dt51334c

data_7023436
_publ_section_title
;
 Heterometallic gold(I)-thallium(I) compounds with crown thioethers.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11559
_journal_page_last               11570
_journal_paper_doi               10.1039/c3dt51334c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H16 Au Cl10 S4 Tl'
_chemical_formula_sum            'C20 H16 Au Cl10 S4 Tl'
_chemical_formula_weight         1140.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                66.786(8)
_cell_angle_beta                 78.615(8)
_cell_angle_gamma                66.326(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6829(11)
_cell_length_b                   11.9086(10)
_cell_length_c                   14.4564(12)
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      3.067
_cell_volume                     1546.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1592
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8439
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    11.091
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'luminescent green'
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.1401
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.98
_refine_diff_density_min         -1.57
_refine_diff_density_rms         0.16
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.059P)^2^+7.709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                4340
_reflns_number_total             5438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51334c.txt
_cod_data_source_block           aus8tl
_cod_original_cell_volume        1546.3(2)
_cod_database_code               7023436