#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014396.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_2014396
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 2006
_journal_volume 62
_journal_page_first o42
_journal_page_last o44
_publ_section_title
;
2-Amino-5-trifluoromethyl-1,3,4-thiadiazole and a redetermination of
2-amino-1,3,4-thiadiazole, both at 120K: chains of edge-fused
R~2~^2^(8) and R~4~^4^(10) rings, and sheets of
R~2~^2^(8) and R~6~^6^(20) rings
;
_space_group_IT_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M 'P 21/c'
loop_
_publ_author_name
'Boechat, Nubia'
'Ferreira, Sabrina B.'
'Glidewell, Christopher'
'Low, John N.'
'Skakle, Janet M. S.'
'Wardell, Solange M. S. V.'
_chemical_formula_moiety 'C3 H2 F3 N3 S'
_chemical_formula_sum 'C3 H2 F3 N3 S'
_chemical_formula_iupac 'C3 H2 F3 N3 S'
_chemical_formula_weight 169.14
_symmetry_cell_setting monoclinic
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'
_cell_length_a 9.1082(12)
_cell_length_b 6.9373(10)
_cell_length_c 10.8048(14)
_cell_angle_alpha 90.00
_cell_angle_beta 116.656(9)
_cell_angle_gamma 90.00
_cell_volume 610.15(14)
_cell_formula_units_Z 4
_cell_measurement_temperature 120(2)
_exptl_crystal_density_diffrn 1.841
_diffrn_ambient_temperature 120(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.24020(8) 0.10495(9) 0.55838(6) 0.0289(2) Uani d . 1 . . S
F1 0.2190(2) -0.2644(3) 0.2778(2) 0.0675(6) Uani d . 1 . . F
F2 -0.0036(2) -0.1325(2) 0.25331(19) 0.0535(5) Uani d . 1 . . F
F3 0.1382(3) -0.2906(3) 0.43495(19) 0.0639(6) Uani d . 1 . . F
N2 0.4169(3) 0.4342(3) 0.6332(2) 0.0331(5) Uani d . 1 . . N
N3 0.3963(2) 0.2678(3) 0.43721(19) 0.0281(5) Uani d . 1 . . N
N4 0.3250(2) 0.1038(3) 0.3623(2) 0.0267(5) Uani d . 1 . . N
C2 0.3625(3) 0.2894(4) 0.5439(2) 0.0258(5) Uani d . 1 . . C
C5 0.2433(3) 0.0068(4) 0.4127(2) 0.0267(5) Uani d . 1 . . C
C51 0.1499(3) -0.1710(4) 0.3435(3) 0.0334(6) Uani d . 1 . . C
H21 0.4715 0.5235 0.6221 0.040 Uiso d R 1 . . H
H22 0.3911 0.4400 0.7012 0.040 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0330(4) 0.0325(4) 0.0262(3) -0.0023(3) 0.0176(3) 0.0003(2)
F1 0.0644(13) 0.0606(12) 0.0989(16) -0.0210(10) 0.0557(12) -0.0473(12)
F2 0.0353(9) 0.0412(10) 0.0597(11) -0.0039(8) -0.0003(9) -0.0050(8)
F3 0.0956(16) 0.0394(10) 0.0493(10) -0.0199(10) 0.0260(11) 0.0060(8)
N2 0.0406(13) 0.0399(12) 0.0261(10) -0.0116(10) 0.0213(10) -0.0075(9)
N3 0.0321(11) 0.0327(11) 0.0224(10) -0.0026(9) 0.0148(9) -0.0021(8)
N4 0.0277(11) 0.0296(11) 0.0250(10) 0.0016(9) 0.0136(9) -0.0007(8)
C2 0.0246(12) 0.0314(13) 0.0238(11) -0.0001(10) 0.0132(10) 0.0027(9)
C5 0.0267(12) 0.0284(12) 0.0259(11) 0.0040(10) 0.0126(10) 0.0019(10)
C51 0.0356(14) 0.0322(13) 0.0349(14) 0.0019(11) 0.0180(12) -0.0007(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C5 . 1.727(2) no
S1 C2 . 1.749(2) no
C2 N2 . 1.325(3) no
C2 N3 . 1.328(3) no
N2 H21 . 0.84 no
N2 H22 . 0.87 no
N3 N4 . 1.378(3) no
N4 C5 . 1.291(3) no
C5 C51 . 1.494(4) no
C51 F1 . 1.312(3) no
C51 F2 . 1.324(3) no
C51 F3 . 1.330(3) no