#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100353.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_4100353
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C3 H6 F5 N O Si'
_chemical_formula_weight         195.18
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.941(1)
_cell_length_b                   10.139(1)
_cell_length_c                   8.765(1)
_cell_measurement_temperature    150(2)
_cell_volume                     794.57(15)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.632
_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_database_code               4100353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
Si Si 0.32894(7) 0.7500 0.05657(7) 0.0339(2) Uani 1 2 d S . .
C1 C 0.4305(3) 0.7500 -0.1354(3) 0.0610(9) Uani 1 2 d S . .
F1 F 0.23040(14) 0.62248(12) 0.03702(13) 0.0561(4) Uani 1 1 d . . .
F2 F 0.5224(2) 0.6458(2) -0.1516(2) 0.0999(6) Uani 1 1 d . . .
F3 F 0.3426(3) 0.7500 -0.2556(2) 0.1401(14) Uani 1 2 d S . .
O O 0.47382(18) 0.7500 0.17176(19) 0.0378(4) Uani 1 2 d S . .
N N 0.3370(2) 0.7500 0.2736(2) 0.0324(4) Uani 1 2 d S . .
C2 C 0.3384(3) 0.6294(2) 0.3657(3) 0.0488(5) Uani 1 1 d . . .
H2A H 0.423(3) 0.629(2) 0.435(3) 0.066(7) Uiso 1 1 d . . .
H2B H 0.339(2) 0.555(2) 0.298(2) 0.055(7) Uiso 1 1 d . . .
H2C H 0.247(3) 0.626(2) 0.426(3) 0.065(7) Uiso 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
Si F1 1.5740(12) . ?
Si F1 1.5740(12) 7_575 ?
Si O 1.6424(18) . ?
Si N 1.904(2) . ?
Si C1 1.912(3) . ?
C1 F3 1.315(4) . ?
C1 F2 1.346(2) 7_575 ?
C1 F2 1.346(2) . ?
O N 1.515(2) . ?
N C2 1.465(2) 7_575 ?
N C2 1.465(2) . ?
