#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011901.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_2011901
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  373
_journal_page_last  374
_publ_section_title
;
{2,6-[Bis(dimethylamino)methyl]phenyl-C^1^,N^2^,N^6^}diphenyltin bromide
monohydrate
;
loop_
_publ_author_name
  'Jambor, Roman'
  "C\'isa\<rov\'a, Ivana"
  'R\<u\<zi\<cka, Ale\<s'
  'Hole\<cek, Jaroslav'
_chemical_formula_moiety  'C24 H29 N2 Sn + , Br - , H2O'
_chemical_formula_sum  'C24 H31 Br N2 O Sn'
_chemical_formula_iupac  '[Sn (C6 H5 )2 (C12 H19 N2 )]Br , H2 O'
_chemical_formula_weight  562.11
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.8520(3)
_cell_length_b  20.0760(4)
_cell_length_c  10.4740(2)
_cell_angle_alpha  90.00
_cell_angle_beta  125.0660(12)
_cell_angle_gamma  90.00
_cell_volume  2384.05(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.566
_diffrn_ambient_temperature  150(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
  Sn1  .0000  .366077(7)  .7500  .01590(6) Uani d S 1 . . Sn
  Br1  .2500  .2500  .5000  .04973(11) Uani d S 1 . . Br
  N1  -.07421(12)  .33686(7)  .48226(16)  .0212(3) Uani d . 1 . . N
  C1  .0000  .26184(11)  .7500  .0189(4) Uani d S 1 . . C
  C2  -.01541(14)  .22839(8)  .6222(2)  .0229(3) Uani d . 1 . . C
  C3  -.01502(16)  .15877(9)  .6233(3)  .0341(4) Uani d . 1 . . C
  H3  -.0247  .1352  .5402  .037(7) Uiso calc R 1 . . H
  C4  .0000  .12493(13)  .7500  .0383(7) Uani d S 1 . . C
  H4  .0000  .0786  .7500  .036(8) Uiso calc SR 1 . . H
  C5  -.02655(16)  .26894(9)  .4920(2)  .0265(4) Uani d . 1 . . C
  H51  .0503  .2728  .5103  .031(6) Uiso calc R 1 . . H
  H52  -.0785  .2460  .3935  .027(5) Uiso calc R 1 . . H
  C6  -.20579(14)  .33304(10)  .3919(2)  .0259(4) Uani d . 1 . . C
  H61  -.2272  .3045  .4455  .031(6) Uiso calc R 1 . . H
  H62  -.2374  .3153  .2900  .036(6) Uiso calc R 1 . . H
  H63  -.2372  .3768  .3823  .036(6) Uiso calc R 1 . . H
  C7  -.04388(18)  .38221(12)  .3978(2)  .0345(4) Uani d . 1 . . C
  H71  -.0741  .4259  .3922  .039(6) Uiso calc R 1 . . H
  H72  -.0782  .3656  .2942  .044(7) Uiso calc R 1 . . H
  H73  .0403  .3843  .4525  .036(6) Uiso calc R 1 . . H
  C8  .14644(14)  .42717(8)  .80708(19)  .0195(3) Uani d . 1 . . C
  C9  .16362(16)  .48699(9)  .8871(2)  .0257(4) Uani d . 1 . . C
  H9  .1115  .4989  .9121  .039(6) Uiso calc R 1 . . H
  C10  .25819(17)  .52875(9)  .9294(2)  .0328(4) Uani d . 1 . . C
  H10  .2692  .5681  .9832  .046(7) Uiso calc R 1 . . H
  C11  .33563(16)  .51152(10)  .8913(2)  .0347(5) Uani d . 1 . . C
  H11  .3980  .5397  .9186  .043(7) Uiso calc R 1 . . H
  C12  .32062(16)  .45246(11)  .8127(2)  .0320(4) Uani d . 1 . . C
  H12  .3729  .4411  .7875  .045(7) Uiso calc R 1 . . H
  C13  .22657(15)  .41005(9)  .7713(2)  .0240(3) Uani d . 1 . . C
  H13  .2172  .3703  .7198  .035(6) Uiso calc R 1 . . H
  O1  .0000  .15005(14)  .2500  .0595(7) Uani d S 1 . . O
  H1  .055(3)  .1741(15)  .306(4)  .060(9) Uiso d . 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  .01443(9)  .01512(9)  .01957(9)  .000  .01059(7)  .000
  Br1  .02538(16)  .0933(3)  .03608(18)  .01450(15)  .02093(14)  .01933(16)
  N1  .0162(6)  .0290(7)  .0186(7)  -.0008(5)  .0102(6)  .0000(5)
  C1  .0146(10)  .0159(10)  .0259(12)  .000  .0114(9)  .000
  C2  .0134(7)  .0232(8)  .0291(9)  .0003(6)  .0104(7)  -.0061(7)
  C3  .0194(8)  .0248(9)  .0494(12)  -.0002(7)  .0147(8)  -.0134(8)
  C4  .0218(13)  .0173(12)  .064(2)  .000  .0178(14)  .000
  C5  .0211(8)  .0355(10)  .0249(9)  .0014(7)  .0144(7)  -.0084(7)
  C6  .0159(8)  .0359(10)  .0224(8)  -.0009(7)  .0089(7)  -.0030(7)
  C7  .0298(10)  .0521(12)  .0226(9)  -.0063(9)  .0156(8)  .0058(8)
  C8  .0157(7)  .0199(7)  .0205(7)  -.0025(6)  .0089(6)  .0025(6)
  C9  .0251(9)  .0229(8)  .0278(9)  -.0015(7)  .0145(7)  -.0001(7)
  C10  .0321(10)  .0238(9)  .0292(10)  -.0082(7)  .0098(8)  .0004(7)
  C11  .0210(9)  .0373(10)  .0305(10)  -.0099(8)  .0060(8)  .0126(8)
  C12  .0175(8)  .0491(12)  .0276(9)  .0001(8)  .0119(7)  .0121(8)
  C13  .0183(8)  .0298(9)  .0223(8)  .0012(7)  .0108(7)  .0031(7)
  O1  .081(2)  .0370(13)  .082(2)  .000  .059(2)  .000
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 . 2.093(2) yes
  Sn1 C8 . 2.1408(15) yes
  Sn1 C8 2_556 2.1408(15) ?
  Sn1 N1 2_556 2.4397(14) ?
  Sn1 N1 . 2.4398(14) yes
  N1 C7 . 1.489(2) ?
  N1 C5 . 1.493(2) ?
  N1 C6 . 1.497(2) ?
  C1 C2 . 1.400(2) ?
  C1 C2 2_556 1.400(2) ?
  C2 C3 . 1.398(3) ?
  C2 C5 . 1.519(3) ?
  C3 C4 . 1.396(3) ?
  C3 H3 .  .9300 ?
  C4 C3 2_556 1.396(3) ?
  C4 H4 .  .9300 ?
  C5 H51 .  .9700 ?
  C5 H52 .  .9700 ?
  C6 H61 .  .9600 ?
  C6 H62 .  .9600 ?
  C6 H63 .  .9600 ?
  C7 H71 .  .9600 ?
  C7 H72 .  .9600 ?
  C7 H73 .  .9600 ?
  C8 C13 . 1.403(2) ?
  C8 C9 . 1.404(2) ?
  C9 C10 . 1.396(3) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.386(3) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.390(3) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.401(3) ?
  C12 H12 .  .9300 ?
  C13 H13 .  .9300 ?
  O1 H1 .  .80(3) ?