#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012177.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_2012177
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1051
_journal_page_last  1052
_publ_section_title
;
A layered tin(II) phosphonate, [Sn(C~6~H~5~O~3~P)]~n~
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'C c'
loop_
_publ_author_name
  'Lansky, David E.'
  'Zavalij, Peter Y.'
  'Oliver, Scott R. J.'
_chemical_name_common  'Tin Phenyl Phosphonate'
_chemical_formula_moiety  'C6 H5 O3 P Sn'
_chemical_formula_sum  'C6 H5 O3 P Sn'
_chemical_formula_structural  '[Sn (C6 H5 O3 P)]'
_chemical_formula_weight  274.76
_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'
_cell_length_a  4.8149(3)
_cell_length_b  24.6603(15)
_cell_length_c  6.9111(4)
_cell_angle_alpha  90
_cell_angle_beta  106.4180(10)
_cell_angle_gamma  90
_cell_volume  787.14(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.319
_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 1.10170(6)  .446853(9)  .92033(6)  .02331(8) Uani d . 1 . . Sn
  P1  .7106(2)  .55920(4)  .76814(16)  .0210(2) Uani d . 1 . . P
  O1  .9214(6)  .52416(12)  .9234(5)  .0272(6) Uani d . 1 . . O
  O2  .4205(6)  .52912(14)  .6892(5)  .0291(6) Uani d . 1 . . O
  O3  .8275(7)  .57804(14)  .5967(5)  .0295(6) Uani d . 1 . . O
  C1  .6549(8)  .61930(17)  .8977(7)  .0241(8) Uani d . 1 . . C
  C2  .5193(13)  .6161(2) 1.0496(10)  .0426(12) Uani d D 1 . . C
  H2  .451(12)  .5812(13) 1.069(9)  .029(16) Uiso d D 1 . . H
  C3  .4941(17)  .6627(2) 1.1584(10)  .0545(16) Uani d D 1 . . C
  H3  .418(13)  .657(3) 1.266(6)  .042(16) Uiso d D 1 . . H
  C4  .6004(16)  .7110(3) 1.1184(12)  .0575(17) Uani d D 1 . . C
  H4  .595(14)  .7421(18) 1.197(9)  .049(17) Uiso d D 1 . . H
  C5  .733(2)  .7136(3)  .9632(15)  .079(3) Uani d D 1 . . C
  H5  .79(2)  .7480(18)  .937(15)  .09(2) Uiso d D 1 . . H
  C6  .7573(18)  .6686(2)  .8560(11)  .0579(18) Uani d D 1 . . C
  H6  .890(16)  .667(4)  .779(12)  .08(3) Uiso d 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  .02194(11)  .03032(13)  .01749(11)  .00397(15)  .00530(7)  -.00193(16)
  P1  .0173(4)  .0248(5)  .0197(5)  .0014(3)  .0033(3)  -.0006(4)
  O1  .0246(13)  .0308(16)  .0234(14)  .0050(11)  .0023(11)  .0012(12)
  O2  .0199(13)  .0355(17)  .0278(15)  -.0029(12)  .0000(11)  -.0011(13)
  O3  .0322(16)  .0349(17)  .0244(15)  .0048(13)  .0127(12)  .0014(13)
  C1  .024(2)  .0257(19)  .024(2)  .0032(13)  .0076(16)  .0012(16)
  C2  .052(3)  .041(3)  .045(3)  -.007(2)  .030(3)  -.005(2)
  C3  .086(5)  .043(3)  .051(3)  -.003(3)  .047(3)  -.010(3)
  C4  .076(4)  .038(3)  .073(4)  -.004(3)  .044(4)  -.018(3)
  C5  .136(8)  .035(3)  .099(7)  -.021(4)  .086(7)  -.015(4)
  C6  .085(5)  .038(3)  .072(5)  -.007(3)  .056(4)  -.001(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 O1 . 2.097(3) yes
  Sn1 O3 2_565 2.125(3) yes
  Sn1 O2 2_665 2.133(3) yes
  P1 O1 . 1.521(3) yes
  P1 O3 . 1.521(3) yes
  P1 O2 . 1.539(3) yes
  P1 C1 . 1.791(4) yes
  O2 Sn1 2_464 2.133(3) ?
  O3 Sn1 2_564 2.125(3) ?
  C1 C6 . 1.372(7) ?
  C1 C2 . 1.387(8) ?
  C2 C3 . 1.398(8) ?
  C2 H2 .  .944(19) ?
  C3 C4 . 1.355(9) ?
  C3 H3 .  .93(2) ?
  C4 C5 . 1.395(9) ?
  C4 H4 .  .94(2) ?
  C5 C6 . 1.359(9) ?
  C5 H5 .  .93(2) ?
  C6 H6 .  .94(2) ?