#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061914.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_4061914
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C11 H4 F4 Hg2 N2 O'
_chemical_formula_weight         657.34
_chemical_name_common
1,2-Bis(cyanomercurio)tetrafluorobenzene-acetaldehyde
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                115.434(2)
_cell_angle_beta                 115.434(2)
_cell_angle_gamma                115.434(2)
_cell_formula_units_Z            6
_cell_length_a                   15.418(3)
_cell_length_b                   15.418(3)
_cell_length_c                   15.418(3)
_cell_measurement_temperature    110(0)
_cell_volume                     1967.6(6)
_diffrn_ambient_temperature      110(0)
_exptl_crystal_density_diffrn    3.329
_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'
_cod_database_code               4061914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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
Hg1 Hg 0.21852(8) 0.40352(8) 0.47211(8) 0.0306(3) Uani 1 1 d . . .
Hg2 Hg 0.05238(8) 0.08205(8) 0.37543(9) 0.0345(3) Uani 1 1 d . . .
F3 F 0.0699(16) 0.1443(14) 0.6111(14) 0.052(4) Uani 1 1 d . . .
F4 F 0.1791(15) 0.3756(15) 0.8446(14) 0.055(4) Uani 1 1 d . . .
F5 F 0.3118(15) 0.6219(13) 0.9196(13) 0.054(4) Uani 1 1 d . . .
F6 F 0.3330(14) 0.6336(12) 0.7599(13) 0.048(3) Uani 1 1 d . . .
O1 O 0.051(2) 0.450(2) 0.435(2) 0.062(5) Uani 1 1 d . . .
N1 N 0.243(2) 0.427(2) 0.287(2) 0.041(5) Uani 1 1 d . . .
N2 N -0.109(2) -0.209(2) 0.078(2) 0.048(5) Uani 1 1 d . . .
C1 C 0.210(2) 0.389(2) 0.595(2) 0.032(2) Uani 1 1 d U . .
C2 C 0.148(2) 0.270(2) 0.562(2) 0.032(2) Uani 1 1 d U . .
C3 C 0.136(2) 0.263(2) 0.646(2) 0.033(2) Uani 1 1 d U . .
C4 C 0.189(2) 0.383(2) 0.764(2) 0.035(2) Uani 1 1 d U . .
C5 C 0.258(2) 0.504(2) 0.803(2) 0.036(2) Uani 1 1 d U . .
C7 C 0.235(2) 0.420(2) 0.352(2) 0.034(5) Uani 1 1 d . . .
C6 C 0.267(2) 0.508(2) 0.719(2) 0.034(2) Uani 1 1 d U . .
C8 C -0.047(2) -0.106(2) 0.186(3) 0.044(6) Uani 1 1 d . . .
C01 C -0.045(3) 0.417(3) 0.341(3) 0.075(7) Uani 1 1 d U . .
H01A H -0.0940 0.4291 0.3535 0.089 Uiso 1 1 calc R . .
C02 C -0.092(3) 0.357(3) 0.207(3) 0.076(7) Uani 1 1 d U . .
H02A H -0.1705 0.3391 0.1489 0.115 Uiso 1 1 calc R . .
H02B H -0.1233 0.2677 0.1537 0.115 Uiso 1 1 calc R . .
H02C H -0.0113 0.4262 0.2323 0.115 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C1 2.05(2) . ?
Hg1 C7 2.07(3) . ?
Hg1 O1 2.855(19) . ?
Hg2 C8 2.08(2) . ?
Hg2 C2 2.10(2) . ?
F3 C3 1.32(3) . ?
F4 C4 1.36(2) . ?
F5 C5 1.36(3) . ?
F6 C6 1.38(2) . ?
O1 C01 1.19(4) . ?
N1 C7 1.11(3) . ?
N2 C8 1.13(3) . ?
C1 C2 1.34(3) . ?
C1 C6 1.40(3) . ?
C2 C3 1.42(3) . ?
C3 C4 1.40(3) . ?
C4 C5 1.33(3) . ?
C5 C6 1.38(3) . ?
C01 C02 1.46(5) . ?
