#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010736.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_2010736
_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 I2 N2 O2 Sn'
_chemical_formula_iupac  '[SnI~2~(CH~3~)~2~(C~5~H~9~NO)~2~]'
_chemical_formula_weight  600.82
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  7.3960(10)
_cell_length_b  8.327(2)
_cell_length_c  15.406(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.31(3)
_cell_angle_gamma  90.00
_cell_volume  948.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.103
_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  .17025(3)  -.16182(3)  .265668(19)  .02513(8) Uani d . 1 . . Sn
  I1  .11786(4)  -.09018(4)  .08104(2)  .04197(9) Uani d . 1 . . I
  I2  .32774(4)  -.47681(4)  .23350(2)  .04508(10) Uani d . 1 . . I
  C1  .4183(6)  -.0370(6)  .2654(3)  .0345(11) Uani d . 1 . . C
  H1A  .3985  .0732  .2451  .052 Uiso calc R 1 . . H
  H1B  .5031  -.0914  .2265  .052 Uiso calc R 1 . . H
  H1C  .4687  -.0350  .3243  .052 Uiso calc R 1 . . H
  C2  -.0948(6)  -.2547(6)  .2792(4)  .0440(13) Uani d . 1 . . C
  H2A  -.1287  -.2537  .3406  .066 Uiso calc R 1 . . H
  H2B  -.0986  -.3652  .2573  .066 Uiso calc R 1 . . H
  H2C  -.1798  -.1882  .2460  .066 Uiso calc R 1 . . H
  O1  .0322(4)  .0772(3)  .3068(2)  .0358(8) Uani d . 1 . . O
  C11  .0500(6)  .1724(5)  .3689(3)  .0275(10) Uani d . 1 . . C
  C12  .2110(6)  .1945(6)  .4272(3)  .0366(12) Uani d . 1 . . C
  H12A  .3104  .2493  .3962  .055 Uiso calc R 1 . . H
  H12B  .2555  .0898  .4491  .055 Uiso calc R 1 . . H
  C13  .1407(7)  .2984(6)  .5017(4)  .0465(13) Uani d . 1 . . C
  H13A  .1078  .2313  .5522  .070 Uiso calc R 1 . . H
  H13B  .2328  .3778  .5201  .070 Uiso calc R 1 . . H
  C14  -.0251(6)  .3819(5)  .4641(3)  .0362(11) Uani d . 1 . . C
  H14A  -.1228  .3895  .5076  .054 Uiso calc R 1 . . H
  H14B  .0049  .4911  .4432  .054 Uiso calc R 1 . . H
  N1  -.0771(4)  .2763(4)  .3920(2)  .0274(8) Uani d . 1 . . N
  C15  -.2502(6)  .2939(5)  .3471(3)  .0383(12) Uani d . 1 . . C
  H15A  -.2545  .3984  .3179  .057 Uiso calc R 1 . . H
  H15B  -.3487  .2869  .3892  .057 Uiso calc R 1 . . H
  H15C  -.2635  .2081  .3040  .057 Uiso calc R 1 . . H
  O2  .1951(4)  -.2021(4)  .41256(19)  .0334(7) Uani d . 1 . . O
  C21  .3060(6)  -.2570(5)  .4671(3)  .0305(11) Uani d . 1 . . C
  C22  .4945(7)  -.3164(7)  .4517(3)  .0509(15) Uani d . 1 . . C
  H22A  .5742  -.2269  .4338  .076 Uiso calc R 1 . . H
  H22B  .4951  -.3994  .4057  .076 Uiso calc R 1 . . H
  C23  .5574(7)  -.3862(6)  .5369(3)  .0443(13) Uani d . 1 . . C
  H23A  .6777  -.3432  .5531  .066 Uiso calc R 1 . . H
  H23B  .5651  -.5047  .5333  .066 Uiso calc R 1 . . H
  C24  .4133(7)  -.3349(6)  .6040(3)  .0410(13) Uani d . 1 . . C
  H24A  .3692  -.4285  .6374  .062 Uiso calc R 1 . . H
  H24B  .4626  -.2541  .6449  .062 Uiso calc R 1 . . H
  N2  .2699(5)  -.2668(4)  .5505(2)  .0318(9) Uani d . 1 . . N
  C25  .1064(7)  -.2000(7)  .5897(4)  .0589(15) Uani d . 1 . . C
  H25A  .1395  -.1110  .6283  .088 Uiso calc R 1 . . H
  H25B  .0450  -.2837  .6232  .088 Uiso calc R 1 . . H
  H25C  .0253  -.1607  .5439  .088 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  .02255(15)  .02833(15)  .02450(16)  .00168(13)  -.00268(12)
  -.00072(13)
  I1  .0527(2)  .04596(19)  .02711(18)  .01084(16)  -.00914(14)  -.00003(15)
  I2  .0610(2)  .03703(17)  .03705(19)  .01835(17)  -.01809(16)  -.01022(16)
  C1  .028(3)  .042(3)  .033(3)  -.003(2)  .003(2)  .006(2)
  C2  .021(3)  .051(3)  .060(3)  -.006(2)  .004(2)  .006(3)
  O1  .0325(18)  .0388(18)  .0359(19)  .0064(15)  -.0073(15)  -.0111(16)
  C11  .030(3)  .026(2)  .027(3)  .002(2)  -.001(2)  .000(2)
  C12  .030(3)  .039(3)  .040(3)  .002(2)  -.007(2)  -.003(2)
  C13  .046(3)  .048(3)  .045(3)  .000(2)  -.014(2)  -.014(3)
  C14  .039(3)  .033(3)  .037(3)  .000(2)  .000(2)  -.010(2)
  N1  .024(2)  .032(2)  .026(2)  .0019(16)  -.0032(16)  -.0011(16)
  C15  .027(3)  .040(3)  .047(3)  .008(2)  -.006(2)  -.003(2)
  O2  .0301(18)  .0442(18)  .0258(18)  .0063(14)  -.0006(15)  .0022(15)
  C21  .037(3)  .024(2)  .030(3)  .001(2)  -.004(2)  -.004(2)
  C22  .037(3)  .089(4)  .027(3)  .020(3)  -.012(2)  -.014(3)
  C23  .050(3)  .046(3)  .037(3)  .010(2)  -.010(3)  -.009(2)
  C24  .055(3)  .038(3)  .030(3)  -.005(2)  -.013(3)  .004(2)
  N2  .038(2)  .032(2)  .025(2)  -.0008(18)  .0040(17)  -.0008(18)
  C25  .051(4)  .078(4)  .048(3)  .013(3)  .022(3)  .005(3)
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 . 2.109(4) ?
  Sn1 C2 . 2.119(4) ?
  Sn1 O2 . 2.294(3) ?
  Sn1 O1 . 2.326(3) ?
  Sn1 I2 . 2.9135(7) ?
  Sn1 I1 . 2.9299(7) ?
  C1 H1A .  .9800 ?
  C1 H1B .  .9800 ?
  C1 H1C .  .9800 ?
  C2 H2A .  .9800 ?
  C2 H2B .  .9800 ?
  C2 H2C .  .9800 ?
  O1 C11 . 1.249(5) ?
  C11 N1 . 1.328(5) ?
  C11 C12 . 1.499(6) ?
  C12 C13 . 1.530(6) ?
  C12 H12A .  .9900 ?
  C12 H12B .  .9900 ?
  C13 C14 . 1.521(7) ?
  C13 H13A .  .9900 ?
  C13 H13B .  .9900 ?
  C14 N1 . 1.467(6) ?
  C14 H14A .  .9900 ?
  C14 H14B .  .9900 ?
  N1 C15 . 1.459(5) ?
  C15 H15A .  .9800 ?
  C15 H15B .  .9800 ?
  C15 H15C .  .9800 ?
  O2 C21 . 1.257(5) ?
  C21 N2 . 1.317(5) ?
  C21 C22 . 1.500(6) ?
  C22 C23 . 1.508(7) ?
  C22 H22A .  .9900 ?
  C22 H22B .  .9900 ?
  C23 C24 . 1.549(7) ?
  C23 H23A .  .9900 ?
  C23 H23B .  .9900 ?
  C24 N2 . 1.455(6) ?
  C24 H24A .  .9900 ?
  C24 H24B .  .9900 ?
  N2 C25 . 1.464(6) ?
  C25 H25A .  .9800 ?
  C25 H25B .  .9800 ?
  C25 H25C .  .9800 ?
_cod_database_code 2010736