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#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004852.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_2004852
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1180
_journal_page_last     1182
_publ_section_title
;
Tetramethylammonium Tris(thiobenzoato-O,S)tin(II)
;
_chemical_formula_iupac     '(C4 H12 N1) [Sn1 (C7 H5 O1 S1)3]'
_chemical_formula_sum     'C25 H27 N1 O3 S3 Sn1'
_chemical_formula_structural     '[(CH~3~)~4~N][Sn(SCOC~6~H~5~)~3~]'
_chemical_formula_analytical     '[Me~4~N][Sn(SCOPh)~3~]'
_chemical_formula_weight     604.35
_symmetry_cell_setting     'rhombohedral (on hexagonal axes)'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
_symmetry_space_group_name_H-M     'R 3 c'
_cell_length_a     12.709(2)
_cell_length_b     12.709(2)
_cell_length_c     28.667(6)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     4009.6(14)
_cell_formula_units_Z     6
_exptl_crystal_density_diffrn     1.502
_exptl_crystal_density_meas     1.50(5)
_cell_measurement_temperature     293(2)
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 1 1  .6667  .04034(15)
S1 1  .86963(10)  .81290(10)  .61426(8)  .0523(3)
O1 1  .7313(4)  .8502(3)  .6715(2)  .0599(9)
C1 1  .7343(3)  .7811(3)  .64252(15)  .0385(7)
C2 1  .6215(4)  .6628(4)  .6314(2)  .0399(8)
C3 1  .5234(4)  .6210(4)  .6620(2)  .0470(9)
H3 1  .5277(4)  .6678(4)  .6876(2)  .068(6)
C4 1  .4185(4)  .5089(5)  .6542(2)  .0598(12)
H4 1  .3542(4)  .4802(5)  .6752(2)  .068(6)
C5 1  .4102(5)  .4409(4)  .6155(2)  .0620(12)
H5 1  .3396(5)  .3674(4)  .6100(2)  .068(6)
C6 1  .5074(4)  .4822(4)  .5846(2)  .0613(13)
H6 1  .5020(4)  .4356(4)  .5587(2)  .068(6)
C7 1  .6123(4)  .5927(4)  .5923(2)  .0478(9)
H7 1  .6767(4)  .6203(4)  .5713(2)  .068(6)
N1 1  .3333  .6667  .5157(3)  .053(2)
C8  .60  .3333  .6667  .5669(5)  .078(5)
H8A  .20  .278(6)    .691(8)    .5781(5)  .068(6)
H8B  .20  .4136(19)  .722(6)    .5781(5)  .068(6)
H8C  .20  .309(8)    .5864(19)  .5781(5)  .068(6)
C9  .60  .2064(10)  .6065(9)  .4956(5)  .080(3)
H9A  .60  .1631(18)  .5225(14)  .5045(15)  .068(6)
H9B  .60  .2109(10)  .613(4)    .4622(5)  .068(6)
H9C  .60  .1645(17)  .646(3)    .5073(14)  .068(6)
C8'  .40  .3333  .6667  .4641(6)  .086(9)
H8'1  .13  .352(14)    .745(4)    .4529(6)  .068(6)
H8'2  .13  .255(4)    .606(10)   .4529(6)  .068(6)
H8'3  .13  .394(10)   .648(14)    .4529(6)  .068(6)
C9'  .40  .2832(16)  .7422(15)  .5355(7)  .089(5)
H9'1  .40  .290(6)    .745(6)    .5688(7)  .068(6)
H9'2  .40  .199(2)    .707(4)    .527(2)    .068(6)
H9'3  .40  .328(5)    .823(2)    .523(2)    .068(6)