#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010568.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_2010568
loop_
_publ_author_name
'Ziemer, Burkhard'
'Rabis, Annegrit'
_publ_section_title
;
Morpholinium dimorpholinidodithiophosphate
;
_journal_data_validation_number  IUC9900189
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e33
_journal_page_last               e33
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C4 H10 N O 1+, C8 H16 N2 O2 P S2 1-'
_chemical_formula_sum            'C12 H26 N3 O3 P S2'
_chemical_formula_weight         355.45
_chemical_temperature_decomposition 353
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.78(4)
_cell_angle_beta                 98.68(4)
_cell_angle_gamma                98.51(4)
_cell_formula_units_Z            2
_cell_length_a                   7.355(2)
_cell_length_b                   8.291(3)
_cell_length_c                   14.374(5)
_cell_measurement_temperature    180(2)
_cell_volume                     850.1(5)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.389
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '353
(decomposition)'. The value '353 (decomposition)' was changed to
'353'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 .025(3) .028(3) .028(2) .003(2) .000(2) -.001(2)
C2 .023(3) .025(3) .031(2) .000(2) -.005(2) .000(2)
C3 .038(3) .025(3) .029(3) .004(2) .000(2) -.003(2)
C4 .027(3) .030(3) .039(3) .009(2) -.001(2) .008(2)
C5 .027(3) .037(3) .025(2) -.013(2) -.005(2) .006(2)
C6 .022(3) .049(3) .034(3) -.009(2) -.001(2) .017(2)
C7 .028(3) .036(3) .036(3) -.005(2) -.003(2) .016(2)
C8 .020(3) .038(3) .042(3) .002(2) .003(2) .021(2)
C9 .019(3) .033(3) .030(2) .002(2) -.001(2) .002(2)
C10 .017(3) .057(4) .032(3) -.011(2) -.001(2) -.001(2)
C11 .031(3) .030(3) .031(3) -.006(2) .005(2) -.004(2)
C12 .026(3) .033(3) .021(2) -.004(2) .001(2) -.004(2)
N1 .023(2) .026(2) .025(2) -.007(2) -.006(2) .009(2)
N2 .015(2) .030(2) .024(2) -.006(2) -.004(2) .008(2)
N3 .015(2) .025(2) .019(2) -.0020(14) -.0016(15) -.0022(15)
O1 .030(2) .024(2) .032(2) -.0073(14) -.0051(15) .0011(14)
O2 .038(2) .040(2) .039(2) -.016(2) -.003(2) .019(2)
O3 .031(2) .047(2) .032(2) -.015(2) -.003(2) -.009(2)
P1 .0179(6) .0185(6) .0162(5) -.0039(4) -.0013(4) .0036(4)
S1 .0257(7) .0255(6) .0214(6) .0001(5) .0016(5) .0008(4)
S2 .0234(7) .0262(6) .0275(6) .0035(5) -.0016(5) .0076(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 .3807(6) .7024(6) -.0077(3) .0279(11) Uani d . 1 . C
H1A .4038(6) .7728(6) -.0578(3) .031 Uiso calc R 1 . H
H1B .3887(6) .5880(6) -.0318(3) .031 Uiso calc R 1 . H
C2 .5232(7) .7604(5) .0800(3) .0281(11) Uani d . 1 . C
H2A .5023(7) .6864(5) .1286(3) .031 Uiso calc R 1 . H
H2B .6494(7) .7561(5) .0649(3) .031 Uiso calc R 1 . H
C3 .3345(7) .9294(6) .1427(3) .0318(12) Uani d . 1 . C
H3A .3298(7) 1.0424(6) .1708(3) .035 Uiso calc R 1 . H
H3B .3148(7) .8549(6) .1912(3) .035 Uiso calc R 1 . H
C4 .1824(7) .8797(6) .0587(3) .0319(12) Uani d . 1 . C
H4A .0596(7) .8822(6) .0785(3) .035 Uiso calc R 1 . H
H4B .1972(7) .9572(6) .0112(3) .035 Uiso calc R 1 . H
C5 -.1688(7) .2335(6) .2542(3) .0326(12) Uani d . 1 . C
H5A -.1575(7) .1420(6) .2067(3) .036 Uiso calc R 1 . H
H5B -.2481(7) .3051(6) .2222(3) .036 Uiso calc R 1 . H
C6 -.2569(7) .1664(7) .3329(3) .0363(13) Uani d . 1 . C
H6A -.2754(7) .2588(7) .3778(3) .040 Uiso calc R 1 . H
H6B -.3809(7) .1009(7) .3061(3) .040 Uiso calc R 1 . H
C7 .0343(7) .1578(6) .4214(3) .0347(12) Uani d . 1 . C
H7A .1114(7) .0866(6) .4553(3) .038 Uiso calc R 1 . H
H7B .0215(7) .2505(6) .4677(3) .038 Uiso calc R 1 . H
C8 .1300(7) .2234(6) .3434(3) .0322(12) Uani d . 1 . C
H8A .2540(7) .2879(6) .3711(3) .035 Uiso calc R 1 . H
H8B .1481(7) .1307(6) .2985(3) .035 Uiso calc R 1 . H
C9 .4807(6) .5411(6) .3253(3) .0283(11) Uani d . 1 . C
H9A .5144(6) .4922(6) .2658(3) .031 Uiso calc R 1 . H
H9B .4887(6) .4611(6) .3718(3) .031 Uiso calc R 1 . H
C10 .6138(7) .6978(7) .3637(3) .0379(13) Uani d . 1 . C
H10A .7418(7) .6731(7) .3790(3) .042 Uiso calc R 1 . H
H10B .6131(7) .7739(7) .3148(3) .042 Uiso calc R 1 . H
C11 .3818(7) .8179(6) .4260(3) .0322(12) Uani d . 1 . C
H11A .3818(7) .8940(6) .3772(3) .035 Uiso calc R 1 . H
H11B .3492(7) .8750(6) .4836(3) .035 Uiso calc R 1 . H
C12 .2385(7) .6657(6) .3899(3) .0284(11) Uani d . 1 . C
H12A .2312(7) .5935(6) .4405(3) .031 Uiso calc R 1 . H
H12B .1143(7) .6972(6) .3724(3) .031 Uiso calc R 1 . H
N1 .1929(6) .7106(5) .0165(3) .0267(10) Uani d . 1 . N
H1NA .107(7) .681(6) -.034(4) .029 Uiso d . 1 . H
H2NA .166(7) .637(6) .054(3) .029 Uiso d . 1 . H
N2 .0156(5) .3277(4) .2929(2) .0243(9) Uani d . 1 . N
N3 .2900(5) .5767(4) .3067(2) .0209(8) Uani d . 1 . N
O1 .5127(5) .9238(4) .1169(2) .0314(8) Uani d . 1 . O
O2 -.1455(5) .0657(4) .3828(2) .0416(10) Uani d . 1 . O
O3 .5615(5) .7751(4) .4478(2) .0409(10) Uani d . 1 . O
P1 .1177(2) .46109(13) .22869(7) .0186(3) Uani d . 1 . P
S1 .2258(2) .34968(14) .12451(7) .0250(3) Uani d . 1 . S
S2 -.0695(2) .59723(14) .18240(8) .0261(3) Uani d . 1 . S
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
C1 N1 . 1.484(6) ?
C1 C2 . 1.500(6) ?
C1 H1A . .99 ?
C1 H1B . .99 ?
C2 O1 . 1.421(5) ?
C2 H2A . .99 ?
C2 H2B . .99 ?
C3 O1 . 1.420(6) ?
C3 C4 . 1.495(6) ?
C3 H3A . .99 ?
C3 H3B . .99 ?
C4 N1 . 1.487(6) ?
C4 H4A . .99 ?
C4 H4B . .99 ?
C5 N2 . 1.459(5) ?
C5 C6 . 1.500(6) ?
C5 H5A . .99 ?
C5 H5B . .99 ?
C6 O2 . 1.424(6) ?
C6 H6A . .99 ?
C6 H6B . .99 ?
C7 O2 . 1.426(5) ?
C7 C8 . 1.516(7) ?
C7 H7A . .99 ?
C7 H7B . .99 ?
C8 N2 . 1.463(6) ?
C8 H8A . .99 ?
C8 H8B . .99 ?
C9 N3 . 1.466(6) ?
C9 C10 . 1.505(6) ?
C9 H9A . .99 ?
C9 H9B . .99 ?
C10 O3 . 1.441(6) ?
C10 H10A . .99 ?
C10 H10B . .99 ?
C11 O3 . 1.417(6) ?
C11 C12 . 1.511(6) ?
C11 H11A . .99 ?
C11 H11B . .99 ?
C12 N3 . 1.470(6) ?
C12 H12A . .99 ?
C12 H12B . .99 ?
N1 H1NA . .87(5) ?
N1 H2NA . .88(5) ?
N2 P1 . 1.676(4) ?
N3 P1 . 1.667(3) ?
P1 S2 . 1.987(2) ?
P1 S1 . 2.006(2) ?