#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100580.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_4100580
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C20 H10 F6 N2 S2 '
_chemical_formula_sum            'C20 H10 F6 N2 S2'
_chemical_formula_weight         456.42
_chemical_melting_point          233.5(15)
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.70(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.58(2)
_cell_length_b                   6.736(5)
_cell_length_c                   7.380(7)
_cell_measurement_temperature    453.2
_cell_volume                     893(5)
_exptl_crystal_density_diffrn    1.697
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '232-235' was changed to '233.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C20 H10 F6 N2 S2 '
_cod_database_code               4100580
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S 0.07356(3) 0.0000 0.80869(7) 0.0189(2) Uani 1.00 d S . .
F(1) F 0.48062(8) 0.0000 0.7505(2) 0.0480(5) Uani 1.00 d S . .
F(2) F 0.41465(6) -0.1576(1) 0.5163(1) 0.0411(3) Uani 1.00 d . . .
N(1) N 0.16817(10) 0.0000 1.1310(2) 0.0180(4) Uani 1.00 d S . .
C(1) C 0.1641(1) 0.0000 0.9511(3) 0.0154(5) Uani 1.00 d S . .
C(2) C 0.0988(1) 0.0000 1.1618(3) 0.0184(5) Uani 1.00 d S . .
C(3) C 0.0396(1) 0.0000 1.0056(3) 0.0163(5) Uani 1.00 d S . .
C(4) C 0.2285(1) 0.0000 0.8695(3) 0.0158(5) Uani 1.00 d S . .
C(5) C 0.2186(1) 0.0000 0.6756(3) 0.0206(5) Uani 1.00 d S . .
C(6) C 0.2789(1) 0.0000 0.5969(3) 0.0204(5) Uani 1.00 d S . .
C(7) C 0.3504(1) 0.0000 0.7137(3) 0.0164(5) Uani 1.00 d S . .
C(8) C 0.3616(1) 0.0000 0.9078(3) 0.0181(5) Uani 1.00 d S . .
C(9) C 0.3009(1) 0.0000 0.9850(3) 0.0173(5) Uani 1.00 d S . .
C(10) C 0.4149(1) 0.0000 0.6266(3) 0.0192(5) Uani 1.00 d S . .
H(1) H 0.0858 0.0000 1.2894 0.0259 Uiso 1.00 calc S . .
H(2) H 0.1673 0.0000 0.5870 0.0259 Uiso 1.00 calc S . .
H(3) H 0.2701 0.0000 0.4587 0.0259 Uiso 1.00 calc S . .
H(4) H 0.4141 0.0000 0.9950 0.0259 Uiso 1.00 calc S . .
H(5) H 0.3031 0.0000 1.1242 0.0259 Uiso 1.00 calc S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(1) 1.743(3) . . yes
S(1) C(3) 1.725(2) . . yes
F(1) C(10) 1.327(3) . . yes
F(2) C(10) 1.337(2) . . yes
N(1) C(1) 1.311(3) . . yes
N(1) C(2) 1.365(3) . . yes
C(1) C(4) 1.469(3) . . yes
C(2) C(3) 1.377(3) . . yes
C(3) C(3) 1.452(4) . 3_557 yes
C(4) C(5) 1.396(3) . . yes
C(4) C(9) 1.398(3) . . yes
C(5) C(6) 1.386(3) . . yes
C(6) C(7) 1.388(3) . . yes
C(7) C(8) 1.394(3) . . yes
C(7) C(10) 1.497(3) . . yes
C(8) C(9) 1.387(3) . . yes
