#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202513.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_2202513
loop_
_publ_author_name
'Zhi Min Jin'
'Liang Shen'
'Lin He'
'Hong Guo'
'Hua Tong Wang'
_publ_section_title
;
Pyridine-2-carbaldehyde thiosemicarbazone 1.75-hydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1909
_journal_page_last               o1911
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C7 H8 N4 S1, 1.75H2 O'
_chemical_formula_moiety         'C7 H8 N4 S1, 1.75H2 O'
_chemical_formula_sum            'C7 H11.5 N4 O1.75 S'
_chemical_formula_weight         211.76
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.6760(10)
_cell_length_b                   13.6760(10)
_cell_length_c                   22.192(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4150.6(7)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.356
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
_[local]_cod_chemical_formula_sum_orig 'C7 H11.50 N4 O1.75 S'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               2202513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
S 0.35971(4) 0.42035(4) 0.10319(2) 0.05532(19) Uani d . 1 . . S
N1 -0.15439(11) 0.36195(11) 0.04923(7) 0.0472(4) Uani d . 1 . . N
N2 0.10107(11) 0.39167(10) 0.03125(7) 0.0418(4) Uani d . 1 . . N
N3 0.17588(11) 0.40563(11) 0.07153(7) 0.0437(4) Uani d . 1 . . N
H3N 0.1635 0.4094 0.1095 0.052 Uiso calc R 1 . . H
N4 0.28360(11) 0.41412(11) -0.00676(7) 0.0498(4) Uani d . 1 . . N
H4A 0.2348 0.4097 -0.0310 0.060 Uiso calc R 1 . . H
H4B 0.3420 0.4190 -0.0208 0.060 Uiso calc R 1 . . H
C1 -0.23631(15) 0.34362(15) 0.01825(9) 0.0560(5) Uani d . 1 . . C
H1 -0.2946 0.3376 0.0396 0.067 Uiso calc R 1 . . H
C2 -0.23917(16) 0.33317(15) -0.04301(10) 0.0594(6) Uani d . 1 . . C
H2 -0.2978 0.3202 -0.0627 0.071 Uiso calc R 1 . . H
C3 -0.15371(16) 0.34223(14) -0.07480(10) 0.0570(6) Uani d . 1 . . C
H3 -0.1538 0.3363 -0.1165 0.068 Uiso calc R 1 . . H
C4 -0.06778(15) 0.36019(13) -0.04457(8) 0.0476(5) Uani d . 1 . . C
H4 -0.0090 0.3659 -0.0654 0.057 Uiso calc R 1 . . H
C5 -0.07077(13) 0.36951(12) 0.01752(8) 0.0406(4) Uani d . 1 . . C
C6 0.01594(14) 0.38719(13) 0.05404(8) 0.0448(5) Uani d . 1 . . C
H6 0.0088 0.3955 0.0954 0.054 Uiso calc R 1 . . H
C7 0.26893(13) 0.41344(13) 0.05173(8) 0.0410(4) Uani d . 1 . . C
O1 0.51492(15) 0.58711(17) 0.05087(10) 0.0968(6) Uani d D 1 . . O
O2 0.4778(5) 0.2231(5) 0.04034(19) 0.1060(18) Uani d PD 0.50 . . O
O3 0.5000 0.7500 0.1250 0.0993(12) Uani d SD 1 . . O
H1O1 0.505(2) 0.6278(18) 0.0759(13) 0.149 Uiso d D 1 . . H
H2O1 0.478(2) 0.5406(16) 0.0536(15) 0.149 Uiso d D 1 . . H
H1O2 0.489(5) 0.190(4) 0.0100(15) 0.149 Uiso d PD 0.50 . . H
H2O2 0.525(4) 0.212(6) 0.063(2) 0.149 Uiso d PD 0.50 . . H
H1O3 0.481(6) 0.795(3) 0.1038(5) 0.149 Uiso d PD 0.50 . . 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
S 0.0492(3) 0.0736(4) 0.0432(3) -0.0001(3) -0.0060(2) 0.0002(3)
N1 0.0435(9) 0.0515(10) 0.0468(9) -0.0004(8) 0.0011(8) -0.0015(8)
N2 0.0441(9) 0.0402(9) 0.0410(9) -0.0002(7) -0.0028(7) 0.0007(7)
N3 0.0450(9) 0.0507(10) 0.0355(8) -0.0008(7) 0.0000(7) 0.0006(7)
N4 0.0438(10) 0.0650(11) 0.0405(9) -0.0029(8) 0.0000(7) -0.0011(8)
C1 0.0442(12) 0.0598(14) 0.0638(14) -0.0011(10) 0.0013(10) -0.0049(11)
C2 0.0541(13) 0.0563(14) 0.0678(15) -0.0016(11) -0.0155(12) -0.0077(11)
C3 0.0752(16) 0.0503(13) 0.0454(12) 0.0001(11) -0.0109(11) -0.0051(10)
C4 0.0540(12) 0.0440(11) 0.0447(11) 0.0018(9) 0.0032(9) -0.0019(9)
C5 0.0442(11) 0.0339(10) 0.0436(10) 0.0008(8) -0.0005(8) 0.0012(8)
C6 0.0491(12) 0.0465(11) 0.0390(10) -0.0004(9) 0.0003(9) 0.0006(8)
C7 0.0474(11) 0.0353(10) 0.0403(10) 0.0019(8) 0.0016(9) 0.0013(8)
O1 0.0775(13) 0.1067(17) 0.1063(16) -0.0238(12) 0.0294(11) -0.0172(12)
O2 0.100(5) 0.113(6) 0.105(3) 0.025(3) -0.017(3) -0.028(3)
O3 0.1042(18) 0.1042(18) 0.089(3) 0.000 0.000 0.000
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
S C7 . 1.6895(18) yes
N1 C1 . 1.338(2) yes
N1 C5 . 1.347(2) yes
N2 C6 . 1.271(2) yes
N2 N3 . 1.372(2) yes
N3 C7 . 1.351(2) yes
N3 H3N . 0.86 ?
N4 C7 . 1.314(2) yes
N4 H4A . 0.86 ?
N4 H4B . 0.86 ?
C1 C2 . 1.368(3) yes
C1 H1 . 0.93 ?
C2 C3 . 1.371(3) yes
C2 H2 . 0.93 ?
C3 C4 . 1.375(3) yes
C3 H3 . 0.93 ?
C4 C5 . 1.384(3) yes
C4 H4 . 0.93 ?
C5 C6 . 1.457(3) yes
C6 H6 . 0.93 ?
O1 H1O1 . 0.80(3) ?
O1 H2O1 . 0.81(2) ?
O2 O2 6_554 0.953(10) ?
O2 H1O2 . 0.83(4) ?
O2 H2O2 . 0.83(5) ?
O3 H1O3 . 0.82(4) ?