data_2006428
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1034
_journal_page_last  1036
_publ_section_title
;
 Tetramethylammonium Bis(coumarin-3-carboxylato)triphenylstannate
 Ethanol Solvate
;
loop_
_publ_author_name
 'Ng, Seik Weng'
 'Kumar Das, V.G.'
_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_H-M  'C m c a'
_symmetry_space_group_name_Hall  '-C 2bc 2'
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'
_cell_length_a  29.608(2)
_cell_length_b  23.6935(9)
_cell_length_c  11.8195(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  8291.5(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.359
_diffrn_ambient_temperature  298(2)
_refine_ls_R_factor_obs   .0355
_refine_ls_wR_factor_obs   .0890
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_
_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_
_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