#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317197.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_4317197
loop_
_publ_author_name
'Luis A. Ramos'
'Sonia E. Ulic'
'Rosana M. Romano'
'Mauricio F. Erben'
'Christian W. Lehmann'
'Eduard Bernhardt'
'Helmut Beckers'
'Helge Willner'
'Carlos O. Della Védova'
_publ_section_title
;
 Vibrational Spectra, Crystal Structures, Constitutional and Rotational
 Isomerism of FC(O)SCN and FC(O)NCS
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11142
_journal_page_last               11157
_journal_paper_doi               10.1021/ic101741e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C2 F N O S'
_chemical_formula_weight         105.09
_chemical_name_systematic        ?
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.784(2)
_cell_length_b                   3.9255(6)
_cell_length_c                   13.918(2)
_cell_volume                     807.7(2)
_cod_data_source_file            ic101741e_si_001_2.cif
_cod_data_source_block           6708
_cod_original_cell_volume        807.8(2)
_cod_database_code               4317197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
C1 C 0.33176(11) 0.6988(4) 0.01512(11) 0.0310(3) Uani 1 1 d . . .
C2 C 0.17324(11) 0.7342(4) 0.00243(14) 0.0343(3) Uani 1 1 d . . .
C3 C 0.38805(10) 0.1807(4) 0.24564(11) 0.0304(3) Uani 1 1 d . . .
C4 C 0.22994(10) 0.2348(4) 0.25737(13) 0.0333(3) Uani 1 1 d . . .
F1 F 0.11149(9) 0.9052(4) 0.05228(13) 0.0584(4) Uani 1 1 d . . .
F2 F 0.16884(9) 0.4083(4) 0.20850(13) 0.0583(4) Uani 1 1 d . . .
N1 N 0.25802(10) 0.8139(4) 0.03584(11) 0.0359(3) Uani 1 1 d . . .
N2 N 0.31496(10) 0.3035(4) 0.22424(11) 0.0363(3) Uani 1 1 d . . .
O1 O 0.15201(12) 0.5448(5) -0.05899(14) 0.0565(4) Uani 1 1 d . . .
O2 O 0.20838(12) 0.0463(5) 0.31960(14) 0.0577(4) Uani 1 1 d . . .
S1 S 0.42952(3) 0.57839(12) -0.00295(4) 0.04420(12) Uani 1 1 d . . .
S2 S 0.48470(3) 0.05175(11) 0.26436(4) 0.04489(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
