#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/8101512.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_8101512
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Sn~4~O~2~F~10~ -
the first mixed valent tin(II,IV)oxyfluoride
;
loop_
_publ_author_name
  'Chang, Jen-Hui'
  'K\"ohler, J\"urgen'
_chemical_name_common  Tin(II)dioxodecafluorostannate(IV)
_chemical_formula_sum  'F5 O Sn2'
_chemical_formula_weight  348.38
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
_cell_length_a  9.160(5)
_cell_length_b  6.643(4)
_cell_length_c  8.339(6)
_cell_angle_alpha  90.00
_cell_angle_beta  116.52(5)
_cell_angle_gamma  90.00
_cell_volume  454.0(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.097
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0203
_refine_ls_wR_factor_obs  0.0467
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.02825(3) 0.0000 0.32547(4) 0.00727(9) Uani 1 d S . .
Sn2 Sn 0.5000 0.0000 0.5000 0.00641(10) Uani 1 d S . .
Sn3 Sn 0.5000 0.0000 0.0000 0.01274(11) Uani 1 d S . .
F1 F 0.2775(3) 0.0000 0.4994(4) 0.0135(5) Uani 1 d S . .
F2 F 0.3966(4) 0.0000 0.2411(4) 0.0163(6) Uani 1 d S . .
F3 F 0.0854(3) 0.2083(3) 0.2018(3) 0.0197(4) Uani 1 d . . .
F4 F 0.8007(4) 0.0000 0.1504(5) 0.0237(7) Uani 1 d S . .
O1 O 0.5000 0.6944(5) 0.5000 0.0097(5) Uani 1 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.00778(13) 0.00731(13) 0.00714(14) 0.000 0.00370(10) 0.000
Sn2 0.00687(17) 0.00537(16) 0.00747(18) 0.000 0.00363(14) 0.000
Sn3 0.01330(19) 0.0124(2) 0.0119(2) 0.000 0.00508(16) 0.000
F1 0.0067(11) 0.0186(13) 0.0147(12) 0.000 0.0043(10) 0.000
F2 0.0192(13) 0.0213(14) 0.0076(12) 0.000 0.0052(11) 0.000
F3 0.0252(10) 0.0159(9) 0.0240(11) 0.0085(9) 0.0162(9) 0.0030(8)
F4 0.0101(12) 0.0351(19) 0.0191(15) 0.000 0.0006(12) 0.000
O1 0.0147(13) 0.0063(13) 0.0104(13) 0.000 0.0075(11) 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 F3 1.932(2) 6 ?
Sn1 F3 1.932(2) . ?
Sn1 F4 1.939(3) 1_455 ?
Sn1 O1 2.047(2) 3_445 ?
Sn1 O1 2.047(2) 7_556 ?
Sn1 F1 2.088(3) . ?
Sn1 Sn1 3.176(2) 5_556 ?
Sn2 F2 1.932(3) 5_656 ?
Sn2 F2 1.932(3) . ?
Sn2 O1 2.030(3) 5_666 ?
Sn2 O1 2.030(3) 1_545 ?
Sn2 F1 2.036(3) . ?
Sn2 F1 2.036(3) 5_656 ?
Sn3 F3 2.454(2) 4_545 ?
Sn3 F3 2.454(2) 8 ?
Sn3 F3 2.454(2) 3_545 ?
Sn3 F3 2.454(2) 7 ?
Sn3 F4 2.465(4) . ?
Sn3 F4 2.465(4) 5_655 ?
F3 Sn3 2.454(2) 3_455 ?
F4 Sn1 1.939(3) 1_655 ?
O1 Sn2 2.030(3) 1_565 ?
O1 Sn1 2.047(2) 3 ?
O1 Sn1 2.047(2) 7_556 ?