{Tl[Au(C6Cl5)2]}n: A Vapochromic Complex
Eduardo J. Fernández; José M. López-de-Luzuriaga; Miguel Monge; M. Elena Olmos; Javier Pérez; Antonio Laguna; Ahmed A. Mohamed; John P. Fackler; Journal of the American Chemical Society 125 (2003) 2022–2023; doi:10.1021/ja028734u

data_4113480
_publ_section_title
;
 {Tl[Au(C6Cl5)2]}n: A Vapochromic Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2022
_journal_page_last               2023
_journal_paper_doi               10.1021/ja028734u
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C12 Au Cl10 Tl'
_chemical_formula_weight         899.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7106(8)
_cell_length_b                   10.4709(4)
_cell_length_c                   11.9540(6)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1841.31(15)
_computing_cell_refinement
'HKL and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III for Windows'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3371
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    18.143
_exptl_absorpt_correction_T_max  0.3632
_exptl_absorpt_correction_T_min  0.1221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.246
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0135P)^2^+4.3593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1354
_reflns_number_total             1870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028734u-3_s2.cif
_cod_data_source_block           ele20
_cod_database_code               4113480