#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060239.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_4060239
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0341855
_journal_year                    2004
_chemical_formula_sum            'C34 H48 Au3 F18 N12 P3'
_chemical_formula_weight         1650.65
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.3767(14)
_cell_length_b                   18.3767(14)
_cell_length_c                   23.425(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6850.9(13)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14183
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    9.836
_exptl_absorpt_correction_T_max  0.491514
_exptl_absorpt_correction_T_min  0.314357
_exptl_absorpt_correction_type
'Spherical Harmonic Functions;"Blessing Acta Cryst.", A51 (1995) p.33-38'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_plate
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .04
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0416
_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/[σ²(Fo²)+(0.0804P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                932
_reflns_number_total             1198
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3 c'
_cod_database_code               4060239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Au1 Au 0.49259(3) 0.15926(3) 0.5833 0.0353(3) Uani 1 2 d S . .
N1 N 0.5864(6) 0.1748(5) 0.4720(3) 0.039(2) Uani 1 1 d . . .
N2 N 0.4651(6) 0.0634(6) 0.4736(4) 0.044(2) Uani 1 1 d . . .
C1 C 0.6667 0.3333 0.4007(7) 0.043(5) Uani 1 3 d S . .
H1A H 0.7097 0.3227 0.3871 0.064 Uiso 0.33 1 calc PR . .
H1B H 0.6773 0.3870 0.3871 0.064 Uiso 0.33 1 calc PR . .
H1C H 0.6130 0.2903 0.3871 0.064 Uiso 0.33 1 calc PR . .
C2 C 0.6667 0.3333 0.4662(6) 0.035(4) Uani 1 3 d S . .
C3 C 0.6615(7) 0.2534(7) 0.4889(4) 0.039(3) Uani 1 1 d . . .
H3A H 0.7107 0.2516 0.4760 0.046 Uiso 1 1 calc R . .
H3B H 0.6637 0.2562 0.5303 0.046 Uiso 1 1 calc R . .
C4 C 0.5173(7) 0.1301(6) 0.5046(4) 0.035(2) Uani 1 1 d . . .
C5 C 0.5775(8) 0.1342(7) 0.4197(4) 0.042(3) Uani 1 1 d . . .
H5 H 0.6161 0.1523 0.3900 0.051 Uiso 1 1 calc R . .
C7 C 0.3819(7) -0.0002(8) 0.4914(5) 0.051(3) Uani 1 1 d . . .
H7A H 0.3791 -0.0021 0.5323 0.077 Uiso 1 1 calc R . .
H7B H 0.3702 -0.0539 0.4770 0.077 Uiso 1 1 calc R . .
H7C H 0.3413 0.0132 0.4766 0.077 Uiso 1 1 calc R . .
C6 C 0.5019(8) 0.0640(8) 0.4212(5) 0.052(3) Uani 1 1 d . . .
H6 H 0.4785 0.0233 0.3927 0.062 Uiso 1 1 calc R . .
P1 P 0.1794(3) 0.8461(3) 0.5833 0.0446(11) Uani 1 2 d S . .
F1 F 0.2108(6) 0.9357(5) 0.5560(4) 0.083(3) Uani 1 1 d . . .
F2 F 0.2058(6) 0.8200(5) 0.5268(3) 0.084(3) Uani 1 1 d . . .
F3 F 0.0922(6) 0.8195(9) 0.5572(4) 0.119(4) Uani 1 1 d . . .
