#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012196.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_2012196
loop_
_publ_author_name
'Guzei, Ilia A.'
'Dougan, Jeffrey S.'
'Treichel, Paul M. Jr'
_publ_section_title
;
Hydrogen bonding in bis(triphenylphosphine)iminium
hydrosulfate chloroform solvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1060
_journal_page_last               1061
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C36 H30 NP2 + , HO4 S - , CHCl3 '
_chemical_formula_sum            'C37 H32 Cl3 N O4 P2 S'
_chemical_formula_weight         754.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3399(13)
_cell_length_b                   16.2211(13)
_cell_length_c                   15.6888(13)
_cell_measurement_temperature    173(2)
_cell_volume                     3590.8(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.397
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2012196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S .62658(8) 1.06605(8) .54548(8) .0474(3) Uani d . 1 . . S
Cl1 .65012(9) .38986(8) .07487(9) .0670(4) Uani d . 1 . . Cl
Cl2 .54802(11) .47980(9) -.09140(15) .1184(7) Uani d . 1 . . Cl
Cl3 .63338(10) .32483(10) -.10125(9) .0806(4) Uani d . 1 . . Cl
P1 .76240(7) 1.07083(6) .09653(6) .0264(2) Uani d . 1 . . P
P2 .81761(6) .90164(5) .07528(6) .0253(2) Uani d . 1 . . P
O1 .5433(2) 1.09141(18) .4556(2) .0535(8) Uani d . 1 . . O
H1 .5129 1.0492 .4293 .080 Uiso calc . 1 . . H
O2 .5849(2) 1.02619(18) .60232(19) .0534(8) Uani d . 1 . . O
O3 .6862(3) 1.0120(3) .5218(3) .1013(15) Uani d . 1 . . O
O4 .6717(2) 1.1414(2) .5866(2) .0760(10) Uani d . 1 . . O
N .8105(2) .98327(17) .12825(19) .0269(7) Uani d . 1 . . N
C1 .8511(2) 1.1492(2) .1124(2) .0293(8) Uani d . 1 . . C
C2 .8233(3) 1.2309(2) .0915(3) .0503(12) Uani d . 1 . . C
H2 .7587 1.2456 .0744 .060 Uiso calc R 1 . . H
C3 .8884(3) 1.2905(3) .0955(3) .0544(12) Uani d . 1 . . C
H3 .8687 1.3460 .0797 .065 Uiso calc R 1 . . H
C4 .9828(3) 1.2695(2) .1226(3) .0416(10) Uani d . 1 . . C
H4 1.0280 1.3103 .1249 .050 Uiso calc R 1 . . H
C5 1.0110(3) 1.1898(3) .1460(3) .0415(10) Uani d . 1 . . C
H5 1.0761 1.1758 .1660 .050 Uiso calc R 1 . . H
C6 .9454(3) 1.1292(2) .1410(3) .0345(9) Uani d . 1 . . C
H6 .9656 1.0739 .1573 .041 Uiso calc R 1 . . H
C7 .6957(2) 1.0986(2) .1645(3) .0301(8) Uani d . 1 . . C
C8 .6251(3) 1.1578(2) .1326(3) .0430(10) Uani d . 1 . . C
H8 .6109 1.1833 .0742 .052 Uiso calc R 1 . . H
C9 .5751(3) 1.1798(3) .1862(3) .0510(12) Uani d . 1 . . C
H9 .5265 1.2201 .1644 .061 Uiso calc R 1 . . H
C10 .5962(3) 1.1429(3) .2714(3) .0488(11) Uani d . 1 . . C
H10 .5623 1.1584 .3082 .059 Uiso calc R 1 . . H
C11 .6657(3) 1.0842(3) .3031(3) .0466(11) Uani d . 1 . . C
H11 .6792 1.0587 .3613 .056 Uiso calc R 1 . . H
C12 .7166(3) 1.0619(2) .2507(3) .0366(9) Uani d . 1 . . C
H12 .7655 1.0218 .2733 .044 Uiso calc R 1 . . H
C13 .6795(2) 1.0750(2) -.0222(2) .0267(8) Uani d . 1 . . C
C14 .6999(3) 1.1116(2) -.0916(2) .0307(9) Uani d . 1 . . C
H14 .7579 1.1405 -.0765 .037 Uiso calc R 1 . . H
C15 .6360(3) 1.1066(2) -.1837(3) .0376(10) Uani d . 1 . . C
H15 .6506 1.1314 -.2313 .045 Uiso calc R 1 . . H
C16 .5513(3) 1.0654(2) -.2052(3) .0386(10) Uani d . 1 . . C
H16 .5076 1.0616 -.2679 .046 Uiso calc R 1 . . H
C17 .5299(3) 1.0296(2) -.1361(3) .0369(9) Uani d . 1 . . C
H17 .4711 1.0019 -.1514 .044 Uiso calc R 1 . . H
C18 .5932(3) 1.0337(2) -.0450(3) .0323(9) Uani d . 1 . . C
H18 .5782 1.0085 .0023 .039 Uiso calc R 1 . . H
C19 .9351(2) .8591(2) .1341(2) .0261(8) Uani d . 1 . . C
C20 .9878(3) .8797(2) .2259(3) .0344(9) Uani d . 1 . . C
H20 .9609 .9148 .2576 .041 Uiso calc R 1 . . H
C21 1.0785(3) .8501(2) .2715(3) .0396(10) Uani d . 1 . . C
H21 1.1142 .8655 .3340 .048 Uiso calc R 1 . . H
C22 1.1174(3) .7979(2) .2263(3) .0396(10) Uani d . 1 . . C
H22 1.1800 .7776 .2576 .048 Uiso calc R 1 . . H
C23 1.0649(3) .7751(2) .1352(3) .0425(10) Uani d . 1 . . C
H23 1.0913 .7386 .1043 .051 Uiso calc R 1 . . H
C24 .9736(3) .8057(2) .0890(3) .0354(9) Uani d . 1 . . C
H24 .9376 .7901 .0267 .043 Uiso calc R 1 . . H
C25 .8036(2) .9188(2) -.0427(2) .0265(8) Uani d . 1 . . C
C26 .8717(3) .9693(2) -.0550(3) .0331(9) Uani d . 1 . . C
H26 .9244 .9882 -.0026 .040 Uiso calc R 1 . . H
C27 .8626(3) .9918(2) -.1432(3) .0417(10) Uani d . 1 . . C
H27 .9091 1.0259 -.1512 .050 Uiso calc R 1 . . H
C28 .7853(3) .9645(3) -.2199(3) .0435(11) Uani d . 1 . . C
H28 .7790 .9798 -.2805 .052 Uiso calc R 1 . . H
C29 .7181(3) .9152(2) -.2078(3) .0422(10) Uani d . 1 . . C
H29 .6651 .8968 -.2603 .051 Uiso calc R 1 . . H
C30 .7268(3) .8922(2) -.1196(3) .0337(9) Uani d . 1 . . C
H30 .6800 .8582 -.1120 .040 Uiso calc R 1 . . H
C31 .7331(2) .8259(2) .0769(2) .0293(9) Uani d . 1 . . C
C32 .7270(3) .7497(2) .0337(3) .0369(10) Uani d . 1 . . C
H32 .7670 .7377 .0020 .044 Uiso calc R 1 . . H
C33 .6629(3) .6919(3) .0372(3) .0486(11) Uani d . 1 . . C
H33 .6585 .6400 .0077 .058 Uiso calc R 1 . . H
C34 .6048(3) .7089(3) .0834(3) .0578(13) Uani d . 1 . . C
H34 .5607 .6687 .0857 .069 Uiso calc R 1 . . H
C35 .6106(3) .7835(3) .1260(4) .0624(14) Uani d . 1 . . C
H35 .5705 .7949 .1579 .075 Uiso calc R 1 . . H
C36 .6742(3) .8422(3) .1229(3) .0455(11) Uani d . 1 . . C
H36 .6776 .8939 .1524 .055 Uiso calc R 1 . . H
C37 .6432(3) .4145(3) -.0361(4) .0650(14) Uani d . 1 . . C
H37 .7028 .4437 -.0300 .078 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
S .0450(7) .0622(8) .0416(6) .0159(6) .0240(6) .0122(6)
Cl1 .0726(9) .0568(8) .0678(9) .0134(7) .0233(7) -.0080(6)
Cl2 .0750(10) .0618(10) .1699(18) -.0057(8) -.0044(11) .0618(10)
Cl3 .0753(10) .1052(12) .0591(9) -.0124(8) .0238(8) -.0106(8)
P1 .0283(5) .0266(5) .0269(5) -.0005(4) .0136(4) -.0018(4)
P2 .0273(5) .0244(5) .0269(5) -.0001(4) .0134(4) .0011(4)
O1 .0511(18) .063(2) .0432(18) .0076(15) .0155(15) .0158(15)
O2 .062(2) .068(2) .0311(16) -.0005(16) .0187(15) .0097(14)
O3 .104(3) .139(4) .085(3) .083(3) .064(3) .036(2)
O4 .055(2) .092(3) .080(3) -.024(2) .0251(19) -.001(2)
N .0297(17) .0275(17) .0243(17) .0013(13) .0116(14) .0028(13)
C1 .030(2) .031(2) .027(2) .0005(17) .0119(18) -.0051(16)
C2 .034(2) .036(2) .075(3) -.002(2) .014(2) -.002(2)
C3 .054(3) .026(2) .073(3) -.006(2) .014(3) .000(2)
C4 .047(3) .039(2) .041(2) -.019(2) .018(2) -.0107(19)
C5 .031(2) .045(3) .049(3) -.004(2) .016(2) -.004(2)
C6 .033(2) .033(2) .036(2) .0008(18) .0122(19) .0009(18)
C7 .029(2) .030(2) .032(2) -.0023(17) .0134(18) -.0055(17)
C8 .057(3) .035(2) .048(3) .003(2) .033(2) -.0024(19)
C9 .058(3) .042(3) .065(3) .007(2) .038(3) -.008(2)
C10 .060(3) .052(3) .049(3) -.010(2) .037(3) -.022(2)
C11 .052(3) .064(3) .028(2) -.011(2) .021(2) -.011(2)
C12 .036(2) .046(2) .027(2) -.0066(19) .0105(19) -.0032(18)
C13 .029(2) .0254(19) .029(2) .0026(16) .0141(17) -.0012(16)
C14 .031(2) .030(2) .032(2) .0035(17) .0146(19) .0016(17)
C15 .043(2) .036(2) .037(2) .0042(19) .020(2) .0084(18)
C16 .039(2) .046(2) .028(2) .008(2) .010(2) .0011(19)
C17 .031(2) .040(2) .040(3) -.0018(18) .013(2) -.0040(19)
C18 .033(2) .036(2) .034(2) .0013(17) .020(2) .0003(18)
C19 .0265(19) .0226(19) .030(2) .0007(15) .0120(17) .0070(16)
C20 .038(2) .034(2) .036(2) .0005(18) .019(2) .0060(18)
C21 .037(2) .044(2) .031(2) .001(2) .006(2) .0090(19)
C22 .032(2) .036(2) .048(3) .0075(18) .013(2) .014(2)
C23 .039(2) .040(2) .051(3) .0100(19) .021(2) .001(2)
C24 .035(2) .035(2) .036(2) .0019(18) .014(2) -.0010(18)
C25 .032(2) .026(2) .025(2) .0061(16) .0144(18) .0013(15)
C26 .028(2) .037(2) .036(2) .0013(17) .0140(19) .0025(18)
C27 .039(2) .049(3) .046(3) .012(2) .026(2) .017(2)
C28 .058(3) .045(3) .036(3) .017(2) .028(2) .011(2)
C29 .052(3) .039(2) .029(2) .010(2) .009(2) -.0004(18)
C30 .040(2) .026(2) .034(2) -.0009(18) .014(2) -.0002(17)
C31 .028(2) .029(2) .028(2) .0024(16) .0082(17) .0076(16)
C32 .043(2) .034(2) .033(2) -.0043(19) .014(2) .0042(18)
C33 .054(3) .034(2) .050(3) -.009(2) .012(2) .003(2)
C34 .040(3) .052(3) .080(4) -.017(2) .022(3) .009(3)
C35 .059(3) .056(3) .094(4) -.008(2) .053(3) .001(3)
C36 .045(3) .040(2) .064(3) -.003(2) .035(2) .002(2)
C37 .048(3) .052(3) .086(4) -.013(2) .016(3) .017(3)
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 O3 . 1.418(3) ?
S O4 . 1.428(4) ?
S O2 . 1.439(3) ?
S O1 . 1.541(3) ?
Cl1 C37 . 1.749(5) ?
Cl2 C37 . 1.736(5) ?
Cl3 C37 . 1.749(5) ?
P1 N . 1.588(3) ?
P1 C13 . 1.798(4) ?
P1 C7 . 1.801(4) ?
P1 C1 . 1.807(4) ?
P2 N . 1.590(3) ?
P2 C31 . 1.793(4) ?
P2 C25 . 1.800(3) ?
P2 C19 . 1.809(3) ?
C1 C6 . 1.374(5) ?
C1 C2 . 1.392(5) ?
C2 C3 . 1.374(5) ?
C3 C4 . 1.382(6) ?
C4 C5 . 1.367(5) ?
C5 C6 . 1.386(5) ?
C7 C8 . 1.386(5) ?
C7 C12 . 1.395(5) ?
C8 C9 . 1.389(5) ?
C9 C10 . 1.381(6) ?
C10 C11 . 1.368(6) ?
C11 C12 . 1.386(5) ?
C13 C14 . 1.380(5) ?
C13 C18 . 1.399(5) ?
C14 C15 . 1.394(5) ?
C15 C16 . 1.380(5) ?
C16 C17 . 1.378(5) ?
C17 C18 . 1.380(5) ?
C19 C24 . 1.387(5) ?
C19 C20 . 1.387(5) ?
C20 C21 . 1.378(5) ?
C21 C22 . 1.381(5) ?
C22 C23 . 1.388(5) ?
C23 C24 . 1.393(5) ?
C25 C30 . 1.382(5) ?
C25 C26 . 1.399(5) ?
C26 C27 . 1.384(5) ?
C27 C28 . 1.389(6) ?
C28 C29 . 1.376(6) ?
C29 C30 . 1.388(5) ?
C31 C36 . 1.386(5) ?
C31 C32 . 1.396(5) ?
C32 C33 . 1.375(5) ?
C33 C34 . 1.378(6) ?
C34 C35 . 1.369(6) ?
C35 C36 . 1.377(6) ?