Synthesis, Structure, and Photophysical Studies of Luminescent Two- and Three-Dimensional Gold-Thallium Supramolecular Arrays
Eduardo J. Fernández; Peter G. Jones; Antonio Laguna; José M. López-de-Luzuriaga; Miguel Monge; Javier Pérez; M. Elena Olmos; Inorganic Chemistry 41 (2002) 1056–1063; doi:10.1021/ic010961u

data_4317637
_publ_section_title
;
 Synthesis, Structure, and Photophysical Studies of Luminescent Two- and
 Three-Dimensional Gold-Thallium Supramolecular Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1056
_journal_page_last               1063
_journal_paper_doi               10.1021/ic010961u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C43 H20 Au2 Cl20 N3 O Tl2'
_chemical_formula_weight         2106.29
_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           SHELXL-97
_cell_angle_alpha                96.6324(5)
_cell_angle_beta                 96.6337(5)
_cell_angle_gamma                109.7422(9)
_cell_formula_units_Z            2
_cell_length_a                   11.11050(10)
_cell_length_b                   14.5956(2)
_cell_length_c                   18.4964(3)
_cell_measurement_reflns_used    27724
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     2765.69(7)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w & \f-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38269
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    12.102
_exptl_absorpt_correction_T_max  0.1957
_exptl_absorpt_correction_T_min  0.0738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1195)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.086
_refine_diff_density_min         -3.123
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+15.5740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                11230
_reflns_number_total             12995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010961u_2.cif
_cod_data_source_block           ele4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2765.69(6)
_cod_database_code               4317637