#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006428.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_2006428
loop_
_publ_author_name
'Ng, Seik Weng'
'Kumar Das, V.G.'
_publ_section_title
;
 Tetramethylammonium Bis(coumarin-3-carboxylato)triphenylstannate
 Ethanol Solvate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1034
_journal_page_last               1036
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety
'[(CH~3~)~4~N][Sn(C~6~H~5~)~3~(C~10~H~5~O~4~)~2~] , C~2~H~5~OH'
_chemical_formula_sum            'C44 H43 N O9 Sn'
_chemical_formula_weight         848.48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2bc 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.608(2)
_cell_length_b                   23.6935(9)
_cell_length_c                   11.8195(5)
_cell_measurement_temperature    298(2)
_cell_volume                     8291.5(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.359
_refine_ls_R_factor_obs          .0355
_refine_ls_wR_factor_obs         .0890
_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               2006428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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
Sn1 .0436(2) .0408(2) .0414(2) .000 .000 .0061(2)
O1 .065(2) .0490(10) .055(2) .0050(10) .0000(10) .0170(10)
O2 .064(2) .082(2) .114(3) .015(2) .022(2) .038(2)
O3 .090(2) .076(2) .079(2) .034(2) .022(2) .021(2)
O4 .073(2) .059(2) .060(2) .0230(10) .0080(10) .0190(10)
N1 .044(3) .135(6) .124(6) .000 .000 .027(5)
C1 .049(2) .053(2) .051(2) .010(2) -.001(2) .001(2)
C2 .076(3) .060(3) .074(3) -.004(2) -.006(2) -.010(2)
C3 .117(4) .073(3) .095(4) .013(3) -.017(4) -.023(3)
C4 .133(5) .112(5) .077(4) .046(4) .001(4) -.021(3)
C5 .099(4) .107(4) .090(4) .021(3) .040(3) -.008(3)
C6 .084(3) .071(3) .076(3) .008(2) .021(3) -.004(3)
C7 .045(2) .043(2) .041(2) .000 .000 .009(3)
C8 .057(2) .087(3) .045(2) .000(2) -.001(2) -.003(2)
C9 .054(2) .109(4) .060(2) -.002(2) -.013(2) -.003(2)
C10 .043(3) .097(4) .093(5) .000 .000 .015(4)
C11 .061(2) .045(2) .056(2) .004(2) -.001(2) .007(2)
C12 .052(2) .039(2) .045(2) .004(2) -.008(2) .004(2)
C13 .055(2) .039(2) .060(2) .009(2) -.003(2) .007(2)
C14 .061(2) .043(2) .049(2) .005(2) .000(2) .001(2)
C15 .076(2) .060(2) .066(3) .012(2) .008(2) .008(2)
C16 .088(3) .079(3) .068(3) .006(3) .019(2) .005(2)
C17 .088(3) .084(3) .052(2) -.003(3) .003(2) .011(2)
C18 .078(3) .068(3) .054(2) .008(2) -.003(2) .020(2)
C19 .062(2) .049(2) .048(2) .005(2) -.006(2) .005(2)
C20 .066(2) .048(2) .049(2) .014(2) .002(2) .004(2)
C21 .140(10) .190(10) .26(2) .000 .000 .020(10)
C22 .20(2) .52(4) .18(2) .000 .000 .16(2)
C23 .122(6) .270(10) .37(2) -.049(7) -.106(8) -.080(10)
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
Sn1 .156410(10) .0000 .0000 .04190(10) Uani d S 1 . Sn
O1 .16450(10) .07290(10) -.1177(2) .0560(10) Uani d . 1 . O
O2 .09330(10) .10250(10) -.1268(3) .0870(10) Uani d . 1 . O
O3 .09030(10) .21270(10) -.2210(2) .0820(10) Uani d . 1 . O
O4 .13100(10) .22180(10) -.3744(2) .0640(10) Uani d . 1 . O
N1 .0000 .1828(3) .0379(6) .101(2) Uani d S 1 . N
C1 .12730(10) .0498(2) .1297(3) .0510(10) Uani d . 1 . C
C2 .1442(2) .1043(2) .1479(4) .0700(10) Uani d . 1 . C
H2 .1655(2) .1189(2) .0981(4) .104 Uiso calc R 1 . H
C3 .1299(2) .1366(2) .2377(5) .095(2) Uani d . 1 . C
H3 .1418(2) .1725(2) .2482(5) .142 Uiso calc R 1 . H
C4 .0986(2) .1166(3) .3110(5) .107(2) Uani d . 1 . C
H4 .0891(2) .1388(3) .3714(5) .161 Uiso calc R 1 . H
C5 .0809(2) .0639(3) .2963(4) .099(2) Uani d . 1 . C
H5 .0596(2) .0500(3) .3468(4) .148 Uiso calc R 1 . H
C6 .0950(2) .0311(2) .2053(4) .0770(10) Uani d . 1 . C
H6 .0823(2) -.0044(2) .1951(4) .116 Uiso calc R 1 . H
C7 .22850(10) .0000 .0000 .0430(10) Uani d S 1 . C
C8 .25250(10) .0127(2) .0953(3) .0630(10) Uani d . 1 . C
H8 .23700(10) .0212(2) .1615(3) .094 Uiso calc R 1 . H
C9 .29940(10) .0132(2) .0962(4) .0740(10) Uani d . 1 . C
H9 .31500(10) .0225(2) .1619(4) .112 Uiso calc R 1 . H
C10 .3224(2) .0000 .0000 .078(2) Uani d S 1 . C
H10 .3538(2) .0000 .0000 .117 Uiso calc SR 1 . H
C11 .13280(10) .1042(2) -.1569(3) .0540(10) Uani d . 1 . C
C12 .14710(10) .14290(10) -.2518(3) .0450(10) Uani d . 1 . C
C13 .18320(10) .13100(10) -.3160(3) .0510(10) Uani d . 1 . C
H13 .20160(10) .10090(10) -.2954(3) .077 Uiso calc R 1 . H
C14 .19460(10) .16280(10) -.4154(3) .0510(10) Uani d . 1 . C
C15 .23060(10) .1509(2) -.4863(3) .0670(10) Uani d . 1 . C
H15 .25030(10) .1217(2) -.4685(3) .100 Uiso calc R 1 . H
C16 .2373(2) .1820(2) -.5824(4) .0780(10) Uani d . 1 . C
H16 .2608(2) .1728(2) -.6313(4) .117 Uiso calc R 1 . H
C17 .2095(2) .2271(2) -.6071(3) .0750(10) Uani d . 1 . C
H17 .2149(2) .2488(2) -.6711(3) .112 Uiso calc R 1 . H
C18 .1738(2) .2399(2) -.5378(3) .0670(10) Uani d . 1 . C
H18 .1546(2) .2697(2) -.5553(3) .100 Uiso calc R 1 . H
C19 .16690(10) .2083(2) -.4425(3) .0530(10) Uani d . 1 . C
C20 .12040(10) .1928(2) -.2776(3) .0550(10) Uani d . 1 . C
C21 .0000 .1199(6) .0480(10) .197(5) Uani d S 1 . C
H21A .0000 .1096(6) .1270(10) .295 Uiso calc SR 1 . H
H21B .0265 .1049(6) .0120(10) .295 Uiso calc R 1 . H
C22 .0000 .1930(10) -.0740(10) .300(10) Uani d S 1 . C
H22A .0000 .2327 -.0869 .436 Uiso d S 1 . H
H22B .0240 .1722 -.1086 .436 Uiso d . 1 . H
C23 .0410(3) .2009(5) .0800(10) .254(6) Uani d . 1 . C
H23A .0421(3) .1944(5) .1600(10) .381 Uiso calc R 1 . H
H23B .0444(3) .2406(5) .0650(10) .381 Uiso calc R 1 . H
H23C .0649(3) .1805(5) .0430(10) .381 Uiso calc R 1 . H
O1' -.0290(10) .4130(10) .081(3) .41(2) Uiso d P .50 -1 O
H1' -.0400(10) .3820(10) .086(3) .619 Uiso calc PR .50 -1 H
C2' .010(3) .419(2) .172(3) .39(2) Uiso d P .50 -1 C
H2'1 .027(3) .454(2) .167(3) .582 Uiso calc PR .50 -1 H
H2'2 -.001(3) .413(2) .249(3) .582 Uiso calc SR 1 -1 H
C3' .0330(10) .3750(10) .131(3) .30(2) Uiso d P .50 -1 C
H3'1 .0590(10) .3690(10) .176(3) .452 Uiso calc PR .50 -1 H
H3'2 .0420(10) .3820(10) .054(3) .452 Uiso calc PR .50 -1 H
H3'3 .0140(10) .3420(10) .134(3) .452 Uiso calc PR .50 -1 H
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
Sn1 C1 . 2.117(4) yes
Sn1 C1 4 2.117(4) yes
Sn1 C7 . 2.135(4) yes
Sn1 O1 . 2.232(2) yes
Sn1 O1 4 2.232(2) no
O1 C11 . 1.283(4) no
O2 C11 . 1.222(4) no
O3 C20 . 1.211(4) no
O4 C20 . 1.372(4) no
O4 C19 . 1.370(4) no
N1 C21 . 1.500(10) no
N1 C22 . 1.34(2) no
N1 C23 . 1.379(7) no
N1 C23 12 1.379(7) no
C1 C6 . 1.382(5) no
C1 C2 . 1.402(5) no
C2 C3 . 1.376(6) no
C3 C4 . 1.353(7) no
C4 C5 . 1.366(8) no
C5 C6 . 1.390(6) no
C7 C8 4 1.365(4) no
C7 C8 . 1.365(4) no
C8 C9 . 1.389(6) no
C9 C10 . 1.361(5) no
C10 C9 4 1.361(5) no
C11 C12 . 1.509(5) no
C12 C13 . 1.339(5) no
C12 C20 . 1.455(4) no
C13 C14 . 1.435(5) no
C14 C15 . 1.386(5) no
C14 C19 . 1.392(5) no
C15 C16 . 1.368(5) no
C16 C17 . 1.380(6) no
C17 C18 . 1.370(6) no
C18 C19 . 1.368(5) no
O1' C2' . 1.58(6) no
C2' C3' . 1.33(5) no