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_7023437
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H24 Au2 F20 S6 Tl2'
_chemical_formula_sum            'C36 H24 Au2 F20 S6 Tl2'
_chemical_formula_weight         1831.58
_chemical_name_common            'RD73 thf/hx'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-02-13T10:30:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.688(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9933(3)
_cell_length_b                   11.7372(4)
_cell_length_c                   17.4726(6)
_cell_measurement_reflns_used    1724
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.85
_cell_measurement_wavelength     0.71073
_cell_volume                     2252.02(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0746993
_diffrn_orient_matrix_UB_12      -0.0388218
_diffrn_orient_matrix_UB_13      0.0175802
_diffrn_orient_matrix_UB_21      0.0098329
_diffrn_orient_matrix_UB_22      -0.0610803
_diffrn_orient_matrix_UB_23      -0.0391288
_diffrn_orient_matrix_UB_31      0.051148
_diffrn_orient_matrix_UB_32      -0.0449552
_diffrn_orient_matrix_UB_33      0.0379823
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29515
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    14.019
_exptl_absorpt_correction_T_max  0.0578
_exptl_absorpt_correction_T_min  0.0224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.562
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.00263(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+2.1819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                4437
_reflns_number_total             5174
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51334c.txt
_cod_data_source_block           t86
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7023437