#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060237
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034167n
_journal_year                    2004
_chemical_formula_sum            'C22 H14 Au F10 O4 Tl3'
_chemical_formula_weight         1342.41
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.32620(10)
_cell_length_b                   24.2772(2)
_cell_length_c                   15.2064(3)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.58
_cell_volume                     2704.60(7)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω anf φ scans'
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44212
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    23.324
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0196P)²+11.3680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                2728
_reflns_number_total             3295
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4060237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.44499(4) 0.2500 0.618688(19) 0.02934(8) Uani 1 2 d S . .
Tl1 Tl 0.86337(4) 0.2500 0.616823(19) 0.03412(8) Uani 1 2 d S . .
Tl2 Tl 1.08693(4) 0.2500 0.357870(19) 0.03005(8) Uani 1 2 d S . .
Tl3 Tl 0.59046(4) 0.2500 0.389437(19) 0.03168(8) Uani 1 2 d S . .
C1 C 0.4395(6) 0.1657(2) 0.6205(3) 0.0275(10) Uani 1 1 d DU . .
C2 C 0.4974(6) 0.1352(2) 0.6920(3) 0.0290(11) Uani 1 1 d DU . .
C3 C 0.4871(7) 0.0782(2) 0.6964(3) 0.0328(11) Uani 1 1 d DU . .
C4 C 0.4173(7) 0.0498(2) 0.6261(3) 0.0314(11) Uani 1 1 d DU . .
C5 C 0.3583(7) 0.0777(2) 0.5527(3) 0.0311(11) Uani 1 1 d DU . .
C6 C 0.3708(7) 0.1346(2) 0.5523(3) 0.0298(11) Uani 1 1 d DU . .
F1 F 0.5709(5) 0.16078(13) 0.7628(2) 0.0448(8) Uani 1 1 d DU . .
F2 F 0.5449(5) 0.05035(14) 0.7681(2) 0.0479(9) Uani 1 1 d DU . .
F3 F 0.4039(5) -0.00540(12) 0.6293(2) 0.0464(9) Uani 1 1 d DU . .
F4 F 0.2873(5) 0.04983(13) 0.4845(2) 0.0458(8) Uani 1 1 d DU . .
F5 F 0.3057(5) 0.16028(13) 0.4791(2) 0.0424(8) Uani 1 1 d DU . .
O1 O 0.8424(5) 0.30778(14) 0.4750(2) 0.0304(8) Uani 1 1 d U . .
O2 O 0.8103(5) 0.30984(14) 0.2849(2) 0.0330(8) Uani 1 1 d U . .
C7 C 0.8822(8) 0.3950(2) 0.5439(3) 0.0348(12) Uani 1 1 d U . .
H7A H 0.7761 0.3919 0.5806 0.052 Uiso 1 1 calc R . .
H7B H 0.8986 0.4327 0.5268 0.052 Uiso 1 1 calc R . .
H7C H 0.9876 0.3827 0.5757 0.052 Uiso 1 1 calc R . .
C8 C 0.8575(6) 0.3599(2) 0.4628(3) 0.0258(10) Uani 1 1 d U . .
C9 C 0.8516(7) 0.3860(2) 0.3809(3) 0.0282(10) Uani 1 1 d U . .
H9 H 0.8635 0.4241 0.3812 0.034 Uiso 1 1 calc R . .
C10 C 0.8298(6) 0.3612(2) 0.2984(3) 0.0262(10) Uani 1 1 d U . .
C11 C 0.8312(8) 0.3977(2) 0.2179(3) 0.0346(12) Uani 1 1 d U . .
H11A H 0.7226 0.3913 0.1841 0.052 Uiso 1 1 calc R . .
H11B H 0.9365 0.3894 0.1828 0.052 Uiso 1 1 calc R . .
H11C H 0.8355 0.4356 0.2358 0.052 Uiso 1 1 calc R . .
