#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005028.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_2005028
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1369
_journal_page_last     1371
_publ_section_title
;
Diisopropylammonium (Mercaptoacetato-S,O)triphenylstannate
;
_chemical_formula_iupac     '(C6 H16 N)[Sn(C2 H2 O2 S)(C6 H5)3]'
_chemical_formula_moiety     '[N H2(C3 H7)2][Sn(C2 H2 O2 S)(C6 H5)3]'
_chemical_formula_sum     'C26 H33 N O2 S Sn'
_chemical_formula_weight     542.28
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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'
_cell_length_a     9.482(2)
_cell_length_b     17.146(3)
_cell_length_c     16.931(4)
_cell_angle_alpha     90
_cell_angle_beta     98.72(2)
_cell_angle_gamma     90
_cell_volume     2721.0(10)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.324
_cell_measurement_temperature     298
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn1 1  .07996(3)  .17377(2)  .92420(2)  .04500(10)
S1 1  .18160(10)
                .25615(8)  .83030(8)  .0611(3)
O1 1  .0535(3)  .3166(2)  .9729(2)  .0601(9)
O2 1  .1071(5)  .4374(2)  .9524(3)  .127(2)
N1 1  .1298(4)  .5966(2)  .9375(2)  .0630(10)
H1A 1  .1216(4)  .5444(2)  .9403(2)  .094
H1B 1  .0674(4)  .6173(2)  .9668(2)  .094
C1 1 -0.1430(4)  .1794(3)  .9332(2)  .0450(10)
C2 1 -0.1937(5)  .1422(3)  .9954(3)  .0640(10)
H2 1 -0.1300(5)  .1166(3) 1.0340(3)  .096
C3 1 -0.3383(7)  .1421(4) 1.0015(4)  .087(2)
H3 1 -0.3702(7)  .1168(4) 1.0441(4)  .131
C4 1 -0.4330(6)  .1787(4)  .9458(4)  .090(2)
H4 1 -0.5295(6)  .1786(4)  .9504(4)  .135
C5 1 -0.3876(6)  .2157(4)  .8831(4)  .082(2)
H5 1 -0.4530(6)  .2405(4)  .8447(4)  .124
C6 1 -0.2422(5)  .2164(3)  .8768(3)  .0670(10)
H6 1 -0.2115(5)  .2420(3)  .8341(3)  .101
C7 1  .2218(4)  .1556(3) 1.0340(3)  .0470(10)
C8 1  .2706(5)  .0806(3) 1.0533(3)  .0630(10)
H8 1  .2410(5)  .0398(3) 1.0185(3)  .095
C9 1  .3635(6)  .0654(4) 1.1239(4)  .082(2)
H9 1  .3955(6)  .0149(4) 1.1358(4)  .124
C10 1  .4074(6)  .1252(5) 1.1756(3)  .086(2)
H10 1  .4677(6)  .1152(5) 1.2232(3)  .130
C11 1  .3621(6)  .1996(4) 1.1570(4)  .085(2)
H11 1  .3931(6)  .2404(4) 1.1915(4)  .127
C12 1  .2702(5)  .2142(3) 1.0870(3)  .0680(10)
H12 1  .2402(5)  .2651(3) 1.0754(3)  .101
C13 1  .0902(5)  .0666(3)  .8564(3)  .0530(10)
C14 1  -.0303(6)  .0220(3)  .8334(3)  .081(2)
H14 1 -0.1168(6)  .0395(3)  .8463(3)  .121
C15 1  -.0283(7)  -.0474(4)  .7923(4)  .103(2)
H15 1 -0.1121(7)  -.0754(4)  .7775(4)  .155
C16 1  .0982(7)  -.0744(3)  .7735(4)  .086(2)
H16 1  .1010(7) -0.1213(3)  .7461(4)  .128
C17 1  .2193(6)  -.0326(4)  .7949(3)  .089(2)
H17 1  .3053(6)  -.0509(4)  .7819(3)  .134
C18 1  .2156(5)  .0370(3)  .8359(3)  .079(2)
H18 1  .2999(5)  .0647(3)  .8501(3)  .119
C19 1  .2298(6)  .3420(3)  .8905(3)  .079(2)
H19A 1  .3191(6)  .3318(3)  .9252(3)  .118
H19B 1  .2461(6)  .3846(3)  .8554(3)  .118
C20 1  .1202(5)  .3679(3)  .9419(3)  .0610(10)
C21 1  .3889(7)  .5908(4)  .9268(5)  .133(3)
H21A 1  .3707(7)  .6149(4)  .8750(5)  .199
H21B 1  .3830(7)  .5352(4)  .9209(5)  .199
H21C 1  .4826(7)  .6049(4)  .9526(5)  .199
C22 1  .2786(6)  .6185(3)  .9771(4)  .080(2)
H22 1  .2846(6)  .6754(3)  .9819(4)  .120
C23 1  .3003(7)  .5835(4) 1.0599(4)  .109(2)
H23A 1  .2285(7)  .6030(4) 1.0891(4)  .164
H23B 1  .3930(7)  .5976(4) 1.0872(4)  .164
H23C 1  .2931(7)  .5278(4) 1.0560(4)  .164
C24 1  .0900(8)  .7081(3)  .8440(4)  .102(2)
H24A 1  .1857(8)  .7258(3)  .8612(4)  .154
H24B 1  .0271(8)  .7318(3)  .8764(4)  .154
H24C 1  .0609(8)  .7223(3)  .7891(4)  .154
C25 1  .0840(6)  .6203(3)  .8523(3)  .080(2)
H25 1  .1493(6)  .5968(3)  .8193(3)  .120
C26 1  -.0650(7)  .5877(4)  .8259(4)  .106(2)
H26A 1  -.0633(7)  .5320(4)  .8321(4)  .159
H26B 1  -.0960(7)  .6006(4)  .7708(4)  .159
H26C 1 -0.1298(7)  .6099(4)  .8582(4)  .159
_cod_database_code 2005028