#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:52:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180112 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101078.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_7101078
loop_
_publ_author_name
'Jonathan Steed'
'Kirsty Anderson'
'Andres E. Goeta'
'Kirsty S. B. Hancock'
_publ_section_title
;
Unusual variations in the incidence of Z'>1 in
oxo-anion structures
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602492k
_journal_year                    2006
_chemical_formula_moiety         'C6 H10 N2, 2(C2 F3 O2)'
_chemical_formula_sum            'C10 H10 F6 N2 O4'
_chemical_formula_weight         336.20
_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                 101.075(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9661(5)
_cell_length_b                   16.0900(14)
_cell_length_c                   7.2186(5)
_cell_measurement_temperature    100(2)
_cell_volume                     680.04(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.642
_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               7101078
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
F1 F -0.2821(3) 0.85159(13) 0.4718(3) 0.0314(6) Uani 1 1 d . . .
F2 F 0.0358(4) 0.91334(11) 0.5840(3) 0.0279(6) Uani 1 1 d . . .
F3 F -0.0764(4) 0.90214(13) 0.2831(3) 0.0312(6) Uani 1 1 d . . .
O1 O -0.0524(4) 0.71914(14) 0.3674(4) 0.0267(6) Uani 1 1 d . . .
O2 O 0.2714(4) 0.78178(14) 0.5076(3) 0.0225(6) Uani 1 1 d . . .
N1 N 0.5048(5) 0.66242(16) 0.3489(4) 0.0173(6) Uani 1 1 d . . .
C1 C 0.5021(5) 0.57806(18) 0.4274(4) 0.0174(7) Uani 1 1 d . . .
C2 C 0.3405(5) 0.5583(2) 0.5328(4) 0.0219(7) Uani 1 1 d . . .
H2 H 0.2318 0.5986 0.5539 0.026 Uiso 1 1 calc R . .
C3 C 0.6625(5) 0.52087(19) 0.3920(4) 0.0214(7) Uani 1 1 d . . .
H3 H 0.7720 0.5356 0.3179 0.026 Uiso 1 1 calc R . .
C4 C 0.0619(5) 0.77880(18) 0.4433(4) 0.0180(7) Uani 1 1 d . . .
C5 C -0.0672(6) 0.86231(19) 0.4485(4) 0.0210(7) Uani 1 1 d . . .
H11 H 0.648(7) 0.679(2) 0.351(5) 0.017(9) Uiso 1 1 d . . .
H12 H 0.425(7) 0.698(3) 0.403(6) 0.022(9) Uiso 1 1 d . . .
H13 H 0.418(8) 0.663(3) 0.224(7) 0.036(12) Uiso 1 1 d . . .
