#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202340.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_2202340
loop_
_publ_author_name
'Kayhan, Esra'
'Fl\"orke*, Ulrich'
'K\"ulc\"u, Nevzat'
'Arslan, Hakan'
_publ_section_title
;
N'-(4-Chlorobenzoyl)-N-(pyrrolidin-1-yl)thiourea
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1237
_journal_page_last               o1238
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H13 Cl N2 O S'
_chemical_formula_moiety         'C12 H13 Cl N2 O S'
_chemical_formula_sum            'C12 H13 Cl N2 O S'
_chemical_formula_weight         268.75
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8623(7)
_cell_length_b                   14.2934(13)
_cell_length_c                   11.3321(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1273.5(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.402
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2202340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
Cl1 -0.07452(10) 0.09524(5) 0.08844(6) 0.0525(2) Uani d . 1 . . Cl
S1 0.41492(7) 0.37004(4) 0.72876(6) 0.03008(15) Uani d . 1 . . S
O1 0.53370(19) 0.15508(11) 0.50003(14) 0.0288(4) Uani d . 1 . . O
N1 0.3117(2) 0.23361(12) 0.58396(16) 0.0238(4) Uani d . 1 . . N
H1 0.228(4) 0.2673(17) 0.559(2) 0.038(7) Uiso d . 1 . . H
N2 0.4410(2) 0.18626(13) 0.75789(16) 0.0254(4) Uani d . 1 . . N
C1 0.3315(3) 0.16281(17) 0.2805(2) 0.0317(5) Uani d . 1 . . C
H1A 0.4469 0.1792 0.2670 0.038 Uiso calc R 1 . . H
C2 0.2267(3) 0.14374(17) 0.1860(2) 0.0380(6) Uani d . 1 . . C
H2A 0.2683 0.1485 0.1075 0.046 Uiso calc R 1 . . H
C3 0.0593(3) 0.11747(16) 0.2072(2) 0.0328(6) Uani d . 1 . . C
C4 -0.0035(3) 0.10984(15) 0.3208(2) 0.0332(5) Uani d . 1 . . C
H4A -0.1175 0.0903 0.3338 0.040 Uiso calc R 1 . . H
C5 0.1016(3) 0.13099(15) 0.4158(2) 0.0284(5) Uani d . 1 . . C
H5A 0.0591 0.1268 0.4941 0.034 Uiso calc R 1 . . H
C6 0.2694(3) 0.15828(14) 0.39602(19) 0.0249(4) Uani d . 1 . . C
C7 0.3839(3) 0.18159(15) 0.49700(19) 0.0242(4) Uani d . 1 . . C
C8 0.3925(2) 0.25781(16) 0.69154(19) 0.0242(4) Uani d . 1 . . C
C9 0.5193(3) 0.19962(17) 0.8754(2) 0.0306(5) Uani d . 1 . . C
H9A 0.4455 0.2382 0.9268 0.037 Uiso calc R 1 . . H
H9B 0.6319 0.2301 0.8685 0.037 Uiso calc R 1 . . H
C10 0.5364(3) 0.10125(19) 0.9237(2) 0.0376(6) Uani d . 1 . . C
H10A 0.5220 0.1006 1.0105 0.045 Uiso calc R 1 . . H
H10B 0.6489 0.0744 0.9038 0.045 Uiso calc R 1 . . H
C11 0.3934(3) 0.04697(17) 0.8630(2) 0.0356(5) Uani d . 1 . . C
H11A 0.4157 -0.0212 0.8638 0.043 Uiso calc R 1 . . H
H11B 0.2821 0.0595 0.9006 0.043 Uiso calc R 1 . . H
C12 0.4001(3) 0.08618(15) 0.7381(2) 0.0314(5) Uani d . 1 . . C
H12A 0.4896 0.0550 0.6909 0.038 Uiso calc R 1 . . H
H12B 0.2893 0.0789 0.6976 0.038 Uiso calc 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
Cl1 0.0686(5) 0.0486(4) 0.0405(4) -0.0098(3) -0.0335(3) 0.0019(3)
S1 0.0326(3) 0.0286(3) 0.0290(3) -0.0033(2) 0.0028(2) -0.0062(2)
O1 0.0214(7) 0.0371(9) 0.0280(9) 0.0013(6) -0.0016(6) -0.0083(7)
N1 0.0200(9) 0.0303(9) 0.0210(9) 0.0033(7) -0.0026(7) -0.0019(7)
N2 0.0230(8) 0.0317(10) 0.0214(10) -0.0009(7) -0.0021(7) -0.0026(7)
C1 0.0286(12) 0.0411(13) 0.0252(11) -0.0030(10) 0.0010(9) -0.0034(9)
C2 0.0494(15) 0.0432(14) 0.0213(11) -0.0032(11) -0.0020(11) -0.0027(10)
C3 0.0407(14) 0.0285(11) 0.0292(14) -0.0025(9) -0.0164(10) -0.0007(10)
C4 0.0298(12) 0.0335(12) 0.0362(13) -0.0070(9) -0.0083(10) 0.0031(10)
C5 0.0305(12) 0.0308(14) 0.0240(12) -0.0030(9) -0.0025(9) 0.0002(8)
C6 0.0248(10) 0.0262(11) 0.0238(10) -0.0004(8) -0.0030(9) -0.0025(8)
C7 0.0256(10) 0.0255(11) 0.0215(10) -0.0034(8) -0.0014(8) -0.0006(8)
C8 0.0167(10) 0.0337(12) 0.0221(10) 0.0003(8) 0.0022(8) -0.0021(8)
C9 0.0233(11) 0.0478(13) 0.0207(11) -0.0026(9) -0.0048(9) -0.0026(10)
C10 0.0271(11) 0.0582(18) 0.0276(14) 0.0023(11) -0.0035(10) 0.0080(10)
C11 0.0288(12) 0.0389(13) 0.0391(13) 0.0023(9) -0.0024(10) 0.0089(11)
C12 0.0339(12) 0.0279(11) 0.0324(12) 0.0006(8) -0.0053(10) 0.0003(10)
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
Cl1 C3 . 1.738(2) y
S1 C8 . 1.668(2) y
O1 C7 . 1.238(3) y
N1 C7 . 1.359(3) y
N1 C8 . 1.417(3) y
N1 H1 . 0.86(3) ?
N2 C8 . 1.325(3) y
N2 C9 . 1.479(3) ?
N2 C12 . 1.483(3) ?
C1 C2 . 1.378(3) ?
C1 C6 . 1.398(3) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.390(4) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.383(4) ?
C4 C5 . 1.390(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.394(3) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.493(3) y
C9 C10 . 1.515(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.530(4) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.522(4) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?