#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/19/4061915.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_4061915
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C7 H F4 Hg N'
_chemical_formula_weight         375.68
_chemical_name_common            'tetrafluorophenylmercury cyanide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.982(2)
_cell_length_b                   7.8366(16)
_cell_length_c                   8.4287(17)
_cell_measurement_temperature    110(0)
_cell_volume                     772.9(3)
_diffrn_ambient_temperature      110(0)
_exptl_crystal_density_diffrn    3.228
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               4061915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.34822(3) 1.56526(5) -0.05289(5) 0.0248(2) Uani 1 1 d . . .
F2 F -0.1410(6) 1.5680(7) 0.2513(9) 0.0351(17) Uani 1 1 d . . .
F3 F -0.0179(6) 1.3130(8) 0.4208(8) 0.0361(16) Uani 1 1 d . . .
F4 F -0.0699(6) 0.9903(12) 0.3455(7) 0.0408(18) Uani 1 1 d . . .
F5 F -0.2466(7) 0.9072(8) 0.0995(10) 0.0409(18) Uani 1 1 d . . .
N1 N -0.4705(9) 1.8607(14) -0.2903(13) 0.039(2) Uani 1 1 d . . .
C1 C -0.2605(9) 1.3715(14) 0.0794(13) 0.027(2) Uani 1 1 d . . .
C2 C -0.1706(10) 1.4085(14) 0.2079(15) 0.029(3) Uani 1 1 d . . .
C3 C -0.1050(9) 1.2804(14) 0.2955(13) 0.026(2) Uani 1 1 d . . .
C4 C -0.1313(9) 1.1085(15) 0.2593(14) 0.028(2) Uani 1 1 d . . .
C5 C -0.2207(10) 1.0696(11) 0.1324(14) 0.025(3) Uani 1 1 d . . .
C6 C -0.2860(9) 1.1997(13) 0.0437(12) 0.025(2) Uani 1 1 d . . .
H6A H -0.3473 1.1716 -0.0402 0.030 Uiso 1 1 calc R . .
C7 C -0.4282(10) 1.7576(15) -0.2033(15) 0.033(3) Uani 1 1 d . . .
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 2.037(11) . ?
Hg1 C7 2.068(13) . ?
F2 C2 1.329(11) . ?
F3 C3 1.339(12) . ?
F4 C4 1.302(13) . ?
F5 C5 1.325(11) . ?
N1 C7 1.134(16) . ?
C1 C2 1.384(16) . ?
C1 C6 1.399(15) . ?
C2 C3 1.386(16) . ?
C3 C4 1.402(16) . ?
C4 C5 1.376(16) . ?
C5 C6 1.400(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659608
