#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008297.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_2008297
loop_
_publ_author_name
'Ng, Seik Weng'
'Hook, James M.'
_publ_section_title
;
Bis[(N,N-3-oxapentamethylenethiocarbamoylthioacetato)triphenyltin] hydrate
and
bis(dicyclohexylammonium) bis(3-oxapentamethylenethiocarbamoylthioacetate)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              312
_journal_page_last               316
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '2C12 H24 N+ , 2C7 H10 N O3 S2-'
_chemical_formula_sum            'C38 H68 N4 O6 S4'
_chemical_formula_weight         805.20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7710(10)
_cell_length_b                   9.1734(6)
_cell_length_c                   22.756(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4335.9(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.233
_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               2008297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.86094(4) 0.15410(10) 0.30846(4) 0.0555(3) Uani d . 1 . . S
S2 0.98223(4) -0.01150(10) 0.28295(4) 0.0561(3) Uani d . 1 . . S
O1 0.91570(10) 0.0755(2) 0.42480(10) 0.0499(6) Uani d . 1 . . O
O2 0.99540(10) 0.2375(3) 0.42530(10) 0.0579(7) Uani d . 1 . . O
O3 0.7877(2) -0.3078(3) 0.19800(10) 0.0800(9) Uani d . 1 . . O
N1 0.86400(10) -0.1011(3) 0.25820(10) 0.0521(7) Uani d . 1 . . N
N2 0.95740(10) -0.1897(3) 0.46400(10) 0.0355(6) Uani d . 1 . . N
C1 0.9464(2) 0.1797(3) 0.40400(10) 0.0390(10) Uani d . 1 . . C
C2 0.9222(2) 0.2518(3) 0.34750(10) 0.0480(10) Uani d . 1 . . C
C3 0.9026(2) 0.0000(4) 0.28110(10) 0.0420(10) Uani d . 1 . . C
C4 0.7932(2) -0.0975(4) 0.2613(2) 0.0610(10) Uani d . 1 . . C
C5 0.7648(2) -0.1653(5) 0.2080(2) 0.0720(10) Uani d . 1 . . C
C6 0.8549(2) -0.3029(5) 0.1899(2) 0.0810(10) Uani d . 1 . . C
C7 0.8896(2) -0.2449(4) 0.2411(2) 0.0710(10) Uani d . 1 . . C
C8 0.89570(10) -0.2744(3) 0.46770(10) 0.0380(10) Uani d . 1 . . C
C9 0.8626(2) -0.2853(4) 0.4088(2) 0.0630(10) Uani d . 1 . . C
C10 0.7995(2) -0.3699(5) 0.4154(2) 0.0840(10) Uani d . 1 . . C
C11 0.7559(2) -0.3012(5) 0.4611(2) 0.095(2) Uani d . 1 . . C
C12 0.7903(2) -0.2881(5) 0.5196(2) 0.0790(10) Uani d . 1 . . C
C13 0.8530(2) -0.2027(4) 0.5133(2) 0.0560(10) Uani d . 1 . . C
C14 1.00680(10) -0.2390(3) 0.42040(10) 0.0350(10) Uani d . 1 . . C
C15 1.06440(10) -0.1374(3) 0.42440(10) 0.0430(10) Uani d . 1 . . C
C16 1.1178(2) -0.1850(4) 0.3828(2) 0.0540(10) Uani d . 1 . . C
C17 1.1372(2) -0.3420(4) 0.3936(2) 0.0640(10) Uani d . 1 . . C
C18 1.0792(2) -0.4426(4) 0.3891(2) 0.0570(10) Uani d . 1 . . C
C19 1.0263(2) -0.3962(3) 0.4311(2) 0.0450(10) Uani d . 1 . . C
H21 0.9470(10) -0.103(4) 0.4580(10) 0.040(10) Uiso d . 1 . . H
H22 0.976(2) -0.192(4) 0.503(2) 0.070(10) Uiso d . 1 . . H
H2a 0.9586 0.2656 0.3214 0.072 Uiso calc R 1 . . H
H2b 0.9056 0.3476 0.3573 0.072 Uiso calc R 1 . . H
H4a 0.7787 0.0027 0.2645 0.092 Uiso calc R 1 . . H
H4b 0.7788 -0.1497 0.2959 0.092 Uiso calc R 1 . . H
H5a 0.7183 -0.1682 0.2122 0.107 Uiso calc R 1 . . H
H5b 0.7747 -0.1052 0.1741 0.107 Uiso calc R 1 . . H
H6a 0.8644 -0.2426 0.1560 0.121 Uiso calc R 1 . . H
H6b 0.8704 -0.4005 0.1817 0.121 Uiso calc R 1 . . H
H7a 0.9349 -0.2360 0.2317 0.106 Uiso calc R 1 . . H
H7b 0.8853 -0.3121 0.2737 0.106 Uiso calc R 1 . . H
H8 0.9058 -0.3733 0.4811 0.058 Uiso calc R 1 . . H
H9a 0.8905 -0.3347 0.3810 0.094 Uiso calc R 1 . . H
H9b 0.8538 -0.1883 0.3938 0.094 Uiso calc R 1 . . H
H10a 0.7774 -0.3722 0.3779 0.126 Uiso calc R 1 . . H
H10b 0.8090 -0.4696 0.4267 0.126 Uiso calc R 1 . . H
H11a 0.7427 -0.2052 0.4479 0.142 Uiso calc R 1 . . H
H11b 0.7176 -0.3604 0.4658 0.142 Uiso calc R 1 . . H
H12a 0.7996 -0.3847 0.5347 0.118 Uiso calc R 1 . . H
H12b 0.7624 -0.2391 0.5476 0.118 Uiso calc R 1 . . H
H13a 0.8436 -0.1033 0.5016 0.083 Uiso calc R 1 . . H
H13b 0.8752 -0.1998 0.5508 0.083 Uiso calc R 1 . . H
H14 0.9884 -0.2314 0.3809 0.053 Uiso calc R 1 . . H
H15a 1.0805 -0.1367 0.4644 0.065 Uiso calc R 1 . . H
H15b 1.0510 -0.0390 0.4146 0.065 Uiso calc R 1 . . H
H16a 1.1032 -0.1745 0.3426 0.080 Uiso calc R 1 . . H
H16b 1.1549 -0.1223 0.3882 0.080 Uiso calc R 1 . . H
H17a 1.1562 -0.3507 0.4324 0.096 Uiso calc R 1 . . H
H17b 1.1693 -0.3709 0.3650 0.096 Uiso calc R 1 . . H
H18a 1.0628 -0.4410 0.3492 0.086 Uiso calc R 1 . . H
H18b 1.0922 -0.5416 0.3981 0.086 Uiso calc R 1 . . H
H19a 1.0413 -0.4069 0.4712 0.067 Uiso calc R 1 . . H
H19b 0.9892 -0.4590 0.4259 0.067 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
S1 0.0508(5) 0.0534(6) 0.0624(6) 0.0098(5) -0.0196(5) -0.0135(5)
S2 0.0387(5) 0.0702(6) 0.0593(6) -0.0014(5) -0.0035(4) -0.0047(5)
O1 0.0550(10) 0.0390(10) 0.056(2) -0.0020(10) 0.0030(10) 0.0110(10)
O2 0.067(2) 0.056(2) 0.050(2) -0.0180(10) -0.0220(10) 0.0040(10)
O3 0.083(2) 0.061(2) 0.097(2) -0.027(2) -0.019(2) -0.011(2)
N1 0.042(2) 0.053(2) 0.061(2) 0.001(2) -0.0080(10) -0.017(2)
N2 0.039(2) 0.030(2) 0.037(2) -0.0010(10) -0.0020(10) 0.0010(10)
C1 0.051(2) 0.030(2) 0.037(2) 0.002(2) -0.001(2) -0.004(2)
C2 0.062(2) 0.033(2) 0.048(2) -0.003(2) -0.015(2) 0.001(2)
C3 0.043(2) 0.048(2) 0.035(2) 0.000(2) -0.006(2) -0.002(2)
C4 0.042(2) 0.065(2) 0.078(3) -0.005(2) -0.014(2) -0.008(2)
C5 0.065(3) 0.069(3) 0.080(3) -0.015(2) -0.019(2) -0.003(2)
C6 0.099(3) 0.068(3) 0.074(3) -0.018(3) 0.004(3) -0.025(2)
C7 0.065(2) 0.061(2) 0.086(3) 0.008(2) -0.008(2) -0.031(2)
C8 0.036(2) 0.030(2) 0.048(2) -0.0060(10) 0.000(2) 0.008(2)
C9 0.057(2) 0.065(3) 0.066(2) -0.022(2) -0.016(2) 0.007(2)
C10 0.064(3) 0.085(3) 0.104(4) -0.036(3) -0.027(3) 0.012(3)
C11 0.040(2) 0.083(3) 0.161(5) -0.014(2) -0.018(3) 0.033(3)
C12 0.043(2) 0.079(3) 0.114(4) -0.001(2) 0.024(2) 0.018(3)
C13 0.043(2) 0.057(2) 0.067(2) -0.001(2) 0.009(2) 0.004(2)
C14 0.043(2) 0.033(2) 0.030(2) -0.001(2) 0.0010(10) 0.0010(10)
C15 0.044(2) 0.034(2) 0.052(2) -0.005(2) 0.004(2) 0.002(2)
C16 0.048(2) 0.045(2) 0.068(2) -0.001(2) 0.015(2) 0.009(2)
C17 0.055(2) 0.053(2) 0.083(3) 0.011(2) 0.016(2) 0.008(2)
C18 0.068(2) 0.038(2) 0.065(2) 0.007(2) 0.015(2) -0.004(2)
C19 0.054(2) 0.031(2) 0.050(2) -0.002(2) 0.007(2) -0.001(2)
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 C2 . 1.792(3) yes
S1 C3 . 1.770(3) yes
S2 C3 . 1.658(3) yes
O1 C1 . 1.242(3) yes
O2 C1 . 1.246(4) yes
O3 C6 . 1.408(5) no
O3 C5 . 1.410(5) no
N1 C3 . 1.333(4) yes
N1 C4 . 1.472(4) yes
N1 C7 . 1.475(4) yes
N2 C14 . 1.498(4) yes
N2 C8 . 1.501(4) yes
C1 C2 . 1.531(4) no
C4 C5 . 1.485(5) no
C6 C7 . 1.468(5) no
C8 C9 . 1.508(4) no
C8 C13 . 1.516(4) no
C9 C10 . 1.531(5) no
C10 C11 . 1.516(6) no
C11 C12 . 1.515(6) no
C12 C13 . 1.527(5) no
C14 C19 . 1.518(4) no
C14 C15 . 1.518(4) no
C15 C16 . 1.522(4) no
C16 C17 . 1.516(5) no
C17 C18 . 1.521(5) no
C18 C19 . 1.516(4) no
N2 O1 . 2.732(4) no
N2 O2 5_756 2.738(4) no