#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011212.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_2011212
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  932
_journal_page_last  933
_publ_section_title
;
 Dichlorobis(3,5-dimethylpyrazole)methyl(phenyl)tin(IV)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  "Casas, Jos\'e S."
  "Garc\'ia-Mart\'inez, Emilia"
  "Garc\'ia-Tasende, Soledad"
  "S\'anchez, Agust\'in"
  "Sordo, Jos\'e"
  "V\'azquez-L\'opez, Ezequiel M."
  "Vidarte, Mar\'ia Jos\'e"
_chemical_formula_moiety  'C17 H24 Cl2 N4 Sn'
_chemical_formula_sum  'C17 H24 Cl2 N4 Sn'
_chemical_formula_iupac  '[SnCl2 (CH3 )(C6 H5 )(C5 H8 N2 )2 ]'
_chemical_formula_weight  473.99
_chemical_melting_point  457
_symmetry_cell_setting  'Monoclinic'
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  15.590(2)
_cell_length_b  10.889(2)
_cell_length_c  11.8700(10)
_cell_angle_alpha  90
_cell_angle_beta  95.982(10)
_cell_angle_gamma  90
_cell_volume  2004.1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.571
_diffrn_ambient_temperature  293(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  .16014(3)  .2500  .03192(10) Uani d S 1 . . Sn
  Cl1  -.05689(5)  .15652(9)  .03840(6)  .0462(2) Uani d . 1 . . Cl
  C1  .0000  -.0352(4)  .2500  .0511(13) Uani d S 1 . . C
  H1A  -.0409  -.0646  .2988  .077 Uiso calc PR  .50 . . H
  H1B  .0565  -.0646  .2768  .077 Uiso calc PR  .50 . . H
  H1C  -.0156  -.0646  .1744  .077 Uiso calc PR  .50 . . H
  N1  .13773(16)  .1588(3)  .1848(2)  .0404(6) Uani d . 1 . . N
  N2  .15010(17)  .0881(3)  .0931(2)  .0409(7) Uani d . 1 . . N
  H2  .1100  .0457  .0560  .049 Uiso calc R 1 . . H
  C3  .2313(2)  .0920(3)  .0675(3)  .0440(8) Uani d . 1 . . C
  C4  .2740(2)  .1671(4)  .1463(3)  .0547(9) Uani d . 1 . . C
  H4  .3322  .1875  .1512  .066 Uiso calc R 1 . . H
  C5  .2152(2)  .2074(3)  .2178(3)  .0415(8) Uani d . 1 . . C
  C6  .2280(3)  .2935(4)  .3163(3)  .0609(11) Uani d . 1 . . C
  H6A  .2038  .3721  .2946  .091 Uiso calc R 1 . . H
  H6B  .2885  .3024  .3394  .091 Uiso calc R 1 . . H
  H6C  .1998  .2612  .3780  .091 Uiso calc R 1 . . H
  C7  .2610(3)  .0230(4)  -.0297(4)  .0665(12) Uani d . 1 . . C
  H7A  .2567  -.0636  -.0161  .100 Uiso calc R 1 . . H
  H7B  .3199  .0439  -.0376  .100 Uiso calc R 1 . . H
  H7C  .2255  .0441  -.0979  .100 Uiso calc R 1 . . H
  C11  .0000  .3563(4)  .2500  .0329(10) Uani d S 1 . . C
  C12  .0270(2)  .4211(3)  .1598(3)  .0436(8) Uani d . 1 . . C
  H12  .0451  .3788  .0984  .052 Uiso calc R 1 . . H
  C13  .0275(2)  .5477(3)  .1598(4)  .0540(10) Uani d . 1 . . C
  H13  .0463  .5904  .0991  .065 Uiso calc R 1 . . H
  C14  .0000  .6109(5)  .2500  .0584(16) Uani d S 1 . . C
  H14  .0000  .6963  .2500  .070 Uiso calc SR 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  .04015(18)  .02860(16)  .02741(16)  .000  .00539(12)  .000
  Cl1  .0573(5)  .0467(5)  .0332(4)  -.0007(4)  -.0014(4)  -.0070(4)
  C1  .078(4)  .028(3)  .050(3)  .000  .023(3)  .000
  N1  .0421(14)  .0448(15)  .0351(14)  -.0031(14)  .0077(11)  -.0057(14)
  N2  .0414(16)  .0420(16)  .0404(16)  -.0029(13)  .0088(13)  -.0089(13)
  C3  .047(2)  .0356(19)  .052(2)  .0027(16)  .0167(17)  .0049(17)
  C4  .0350(17)  .059(2)  .071(3)  -.0023(19)  .0077(17)  .012(2)
  C5  .0442(19)  .0370(17)  .0421(19)  -.0055(15)  -.0017(15)  .0064(15)
  C6  .067(3)  .062(2)  .052(2)  -.021(2)  -.002(2)  -.005(2)
  C7  .077(3)  .057(3)  .073(3)  .010(2)  .044(2)  .002(2)
  C11  .036(2)  .030(2)  .032(2)  .000  -.0009(18)  .000
  C12  .050(2)  .0407(19)  .040(2)  -.0004(16)  .0052(16)  .0037(16)
  C13  .054(2)  .042(2)  .065(3)  -.0053(17)  .005(2)  .0161(19)
  C14  .051(3)  .028(2)  .093(5)  .000  -.008(3)  .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 . 2.127(5) y
  Sn1 C11 . 2.135(4) y
  Sn1 N1 2 2.357(3) ?
  Sn1 N1 . 2.357(3) y
  Sn1 Cl1 . 2.5753(8) y
  Sn1 Cl1 2 2.5753(8) ?
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C1 H1C .  .9600 ?
  N1 C5 . 1.339(4) ?
  N1 N2 . 1.363(4) ?
  N2 C3 . 1.334(4) ?
  N2 H2 .  .8600 ?
  C3 C4 . 1.363(5) ?
  C3 C7 . 1.490(5) ?
  C4 C5 . 1.384(5) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.495(5) ?
  C6 H6A .  .9600 ?
  C6 H6B .  .9600 ?
  C6 H6C .  .9600 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C11 C12 2 1.385(4) ?
  C11 C12 . 1.385(4) ?
  C12 C13 . 1.378(5) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.378(5) ?
  C13 H13 .  .9300 ?
  C14 C13 2 1.378(5) ?
  C14 H14 .  .9300 ?