#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/07/2010735.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_2010735
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  324
_journal_page_last  326
_publ_section_title
;
Complexes of dimethyltin dihalides with N-methylpyrrolidinone,
C~12~H~24~N~2~O~2~X~2~Sn (X = Cl, Br or I)
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_[local]_cod_cif_authors_sg_H-M  'P n'
loop_
_publ_author_name
  'K\"onig, Uwe-Christoph'
  'Berkei, Michael'
  'Neikes, Frank'
  'Preut, Hans'
  'Mitchell, Terence Nigel'
_chemical_formula_sum  'C12 H24 Br2 N2 O2 Sn'
_chemical_formula_iupac  '[SnBr~2~(CH~3~)~2~(C~5~H~9~NO)~2~]'
_chemical_formula_weight  506.84
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  7.4750(15)
_cell_length_b  8.0300(16)
_cell_length_c  14.977(3)
_cell_angle_alpha  90.00
_cell_angle_beta  91.98(3)
_cell_angle_gamma  90.00
_cell_volume  898.4(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.874
_diffrn_ambient_temperature  173(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  .82865(5) 1.17177(6)  .73758(4)  .02583(18) Uani d . 1 . . Sn
  Br1  .90045(13) 1.11171(13)  .91089(6)  .0458(3) Uani d . 1 . . Br
  Br2  .67063(11) 1.46626(11)  .76191(6)  .0417(3) Uani d . 1 . . Br
  C1  .5884(11) 1.0377(11)  .7427(6)  .038(2) Uani d . 1 . . C
  H1A  .6133  .9260  .7623  .057 Uiso calc R 1 . . H
  H1B  .5311 1.0352  .6844  .057 Uiso calc R 1 . . H
  H1C  .5108 1.0906  .7839  .057 Uiso calc R 1 . . H
  C2 1.0850(12) 1.2726(13)  .7166(7)  .044(2) Uani d . 1 . . C
  H2A 1.1375 1.2171  .6672  .066 Uiso calc R 1 . . H
  H2B 1.1597 1.2572  .7694  .066 Uiso calc R 1 . . H
  H2C 1.0741 1.3894  .7038  .066 Uiso calc R 1 . . H
  O1  .9672(8)  .9232(7)  .6955(4)  .0364(13) Uani d . 1 . . O
  C11  .9471(11)  .8269(10)  .6302(6)  .0312(18) Uani d . 1 . . C
  C12  .7813(12)  .7940(12)  .5741(7)  .040(2) Uani d . 1 . . C
  H12A  .7218  .8976  .5579  .060 Uiso calc R 1 . . H
  H12B  .6987  .7245  .6060  .060 Uiso calc R 1 . . H
  C13  .8458(14)  .7046(13)  .4912(7)  .045(2) Uani d . 1 . . C
  H13A  .8627  .7824  .4427  .067 Uiso calc R 1 . . H
  H13B  .7615  .6193  .4715  .067 Uiso calc R 1 . . H
  C14 1.0250(12)  .6273(11)  .5234(6)  .0362(19) Uani d . 1 . . C
  H14A 1.0096  .5123  .5413  .054 Uiso calc R 1 . . H
  H14B 1.1124  .6323  .4771  .054 Uiso calc R 1 . . H
  N1 1.0798(10)  .7326(9)  .6006(5)  .0324(15) Uani d . 1 . . N
  C15 1.2563(12)  .7249(13)  .6403(6)  .040(2) Uani d . 1 . . C
  H15A 1.2797  .6140  .6616  .060 Uiso calc R 1 . . H
  H15B 1.2658  .8017  .6893  .060 Uiso calc R 1 . . H
  H15C 1.3419  .7538  .5965  .060 Uiso calc R 1 . . H
  O2  .7907(8) 1.2025(8)  .5839(4)  .0366(14) Uani d . 1 . . O
  C21  .6758(11) 1.2517(10)  .5289(5)  .0285(17) Uani d . 1 . . C
  C22  .4830(14) 1.2921(15)  .5475(7)  .048(2) Uani d . 1 . . C
  H22A  .4752 1.3676  .5977  .073 Uiso calc R 1 . . H
  H22B  .4157 1.1919  .5596  .073 Uiso calc R 1 . . H
  C23  .4142(14) 1.3758(13)  .4597(7)  .044(2) Uani d . 1 . . C
  H23A  .2963 1.3344  .4422  .067 Uiso calc R 1 . . H
  H23B  .4077 1.4957  .4669  .067 Uiso calc R 1 . . H
  C24  .5476(14) 1.3309(10)  .3912(6)  .039(2) Uani d . 1 . . C
  H24A  .5013 1.2439  .3519  .058 Uiso calc R 1 . . H
  H24B  .5777 1.4271  .3555  .058 Uiso calc R 1 . . H
  N2  .7022(9) 1.2728(8)  .4433(5)  .0318(15) Uani d . 1 . . N
  C25  .8664(15) 1.2261(15)  .4017(7)  .054(3) Uani d . 1 . . C
  H25A  .9440 1.1709  .4447  .081 Uiso calc R 1 . . H
  H25B  .9246 1.3241  .3802  .081 Uiso calc R 1 . . H
  H25C  .8398 1.1523  .3526  .081 Uiso calc R 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  .0272(3)  .0267(3)  .0236(3)  .0001(2)  .00088(17)  -.0008(2)
  Br1  .0654(6)  .0450(6)  .0264(4)  .0128(5)  -.0054(4)  -.0004(4)
  Br2  .0533(6)  .0323(5)  .0387(5)  .0113(4)  -.0088(4)  -.0072(4)
  C1  .031(4)  .039(5)  .044(5)  -.008(4)  .002(4)  -.003(4)
  C2  .034(5)  .048(5)  .050(6)  -.017(4)  -.002(4)  -.001(4)
  O1  .040(3)  .037(3)  .032(3)  .010(3)  -.005(3)  -.010(3)
  C11  .030(4)  .029(4)  .035(5)  -.001(3)  .001(3)  .004(3)
  C12  .037(5)  .037(4)  .046(6)  .009(4)  -.008(4)  -.008(4)
  C13  .049(5)  .045(5)  .038(5)  .006(4)  -.007(4)  -.009(4)
  C14  .042(5)  .029(4)  .038(5)  .003(4)  .000(4)  -.007(4)
  N1  .033(3)  .032(4)  .032(4)  -.004(3)  .000(3)  -.005(3)
  C15  .035(4)  .049(5)  .036(5)  .002(4)  .009(4)  -.002(4)
  O2  .035(3)  .048(3)  .027(3)  .008(3)  .005(3)  .003(3)
  C21  .039(4)  .029(4)  .017(4)  -.003(3)  .003(3)  .001(3)
  C22  .042(5)  .071(7)  .032(5)  .010(5)  -.001(4)  .002(5)
  C23  .044(5)  .047(5)  .042(5)  .007(4)  -.006(4)  .000(4)
  C24  .057(5)  .030(4)  .029(5)  .002(4)  -.011(4)  .002(3)
  N2  .038(4)  .026(3)  .032(4)  .000(3)  .001(3)  .001(3)
  C25  .058(6)  .068(7)  .037(6)  .012(5)  .017(5)  .004(5)
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 . 2.098(8) ?
  Sn1 C2 . 2.114(9) ?
  Sn1 O2 . 2.323(6) ?
  Sn1 O1 . 2.345(6) ?
  Sn1 Br2 . 2.6738(10) ?
  Sn1 Br1 . 2.6761(12) ?
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C1 H1C .  .9600 ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  O1 C11 . 1.252(10) ?
  C11 N1 . 1.336(11) ?
  C11 C12 . 1.497(12) ?
  C12 C13 . 1.527(13) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C14 . 1.539(13) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 N1 . 1.478(11) ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  N1 C15 . 1.429(12) ?
  C15 H15A .  .9600 ?
  C15 H15B .  .9600 ?
  C15 H15C .  .9600 ?
  O2 C21 . 1.234(10) ?
  C21 N2 . 1.315(11) ?
  C21 C22 . 1.512(13) ?
  C22 C23 . 1.549(14) ?
  C22 H22A .  .9700 ?
  C22 H22B .  .9700 ?
  C23 C24 . 1.499(15) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C24 N2 . 1.449(12) ?
  C24 H24A .  .9700 ?
  C24 H24B .  .9700 ?
  N2 C25 . 1.445(12) ?
  C25 H25A .  .9600 ?
  C25 H25B .  .9600 ?
  C25 H25C .  .9600 ?
_cod_database_code 2010735