#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202370.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_2202370
loop_
_publ_author_name
'Amini, Mostafa M.'
'Abadi, Shabnam Hossein'
'Mirzaee, Mahdi'
'Yang, Shi-Yao'
'Ng, Seik Weng'
_publ_section_title
;
 catena-Poly[\m-trifluoroacetato-O:O'-dimethyl-4-fluorophenyltin(IV)]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m847
_journal_page_last               m848
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Sn (C2 F3 O2) (C6 H4 F) (C H3)2]'
_chemical_formula_moiety         'Sn, (C2 F3 O2), (C6 H4 F), 2(C H3)'
_chemical_formula_sum            'C10 H10 F4 O2 Sn'
_chemical_formula_weight         356.87
_chemical_name_common            'Dimethyl-4-fluorophenyltin trifluoroacetate'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0005(3)
_cell_length_b                   10.8221(4)
_cell_length_c                   16.7241(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1267.02(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.871
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 0.44921(4) 0.66746(2) 0.78563(2) 0.04290(8) Uani d . 1 . . Sn
F1 0.3816(7) 0.2106(3) 0.9096(2) 0.125(2) Uani d . 1 . . F
F2 0.2985(6) 0.3602(3) 0.9832(2) 0.0960(10) Uani d . 1 . . F
F3 0.1186(6) 0.2938(4) 0.8942(2) 0.1200(10) Uani d . 1 . . F
F4 0.2290(5) 1.0549(3) 1.0459(2) 0.0820(10) Uani d . 1 . . F
O1 0.3496(5) 0.5175(2) 0.8635(2) 0.0530(10) Uani d . 1 . . O
O2 0.4603(5) 0.3617(2) 0.7897(2) 0.0610(10) Uani d . 1 . . O
C1 0.2576(8) 0.6239(5) 0.6930(3) 0.0690(10) Uani d . 1 . . C
C2 0.7411(6) 0.6195(4) 0.7838(3) 0.0620(10) Uani d . 1 . . C
C3 0.3698(7) 0.7969(3) 0.8744(2) 0.0450(10) Uani d . 1 . . C
C4 0.1926(7) 0.8552(4) 0.8743(3) 0.0590(10) Uani d . 1 . . C
C5 0.1437(8) 0.9421(4) 0.9328(3) 0.0650(10) Uani d . 1 . . C
C6 0.2737(9) 0.9676(4) 0.9895(3) 0.0590(10) Uani d . 1 . . C
C7 0.4486(9) 0.9131(4) 0.9941(3) 0.0640(10) Uani d . 1 . . C
C8 0.4944(7) 0.8260(4) 0.9360(3) 0.0600(10) Uani d . 1 . . C
C9 0.3802(6) 0.4057(3) 0.8481(2) 0.0450(10) Uani d . 1 . . C
C10 0.2954(8) 0.3166(4) 0.9110(3) 0.0610(10) Uani d . 1 . . C
H1a 0.3187 0.5695 0.6556 0.104 Uiso calc R 1 . . H
H1b 0.2197 0.6984 0.6661 0.104 Uiso calc R 1 . . H
H1c 0.1469 0.5841 0.7150 0.104 Uiso calc R 1 . . H
H2a 0.7602 0.5451 0.8140 0.093 Uiso calc R 1 . . H
H2b 0.8150 0.6851 0.8069 0.093 Uiso calc R 1 . . H
H2c 0.7812 0.6063 0.7295 0.093 Uiso calc R 1 . . H
H4 0.1047 0.8361 0.8345 0.071 Uiso calc R 1 . . H
H5 0.0252 0.9809 0.9325 0.078 Uiso calc R 1 . . H
H7 0.5342 0.9333 1.0346 0.077 Uiso calc R 1 . . H
H8 0.6120 0.7861 0.9386 0.073 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 0.04870(10) 0.03600(10) 0.04400(10) 0.00050(10) 0.00410(10) -0.00260(10)
F1 0.206(5) 0.053(2) 0.118(3) 0.028(2) 0.088(3) 0.032(2)
F2 0.160(4) 0.075(2) 0.053(2) -0.028(2) 0.024(2) 0.0000(10)
F3 0.103(3) 0.151(4) 0.107(3) -0.066(3) 0.014(2) 0.014(2)
F4 0.124(3) 0.060(2) 0.061(2) 0.003(2) 0.024(2) -0.0170(10)
O1 0.070(2) 0.037(2) 0.054(2) -0.0030(10) 0.015(2) 0.0020(10)
O2 0.094(2) 0.0380(10) 0.052(2) -0.0030(10) 0.026(2) -0.0050(10)
C1 0.059(3) 0.086(3) 0.063(3) -0.012(3) -0.009(2) -0.004(2)
C2 0.055(2) 0.070(3) 0.061(3) 0.001(2) 0.004(3) 0.010(2)
C3 0.060(2) 0.033(2) 0.042(2) -0.001(2) 0.009(2) 0.0040(10)
C4 0.064(3) 0.057(3) 0.056(2) 0.002(2) -0.001(2) -0.006(2)
C5 0.072(3) 0.057(3) 0.067(3) 0.011(2) 0.016(3) -0.003(2)
C6 0.093(4) 0.040(2) 0.044(2) -0.004(2) 0.017(2) -0.002(2)
C7 0.083(3) 0.059(3) 0.049(2) -0.005(3) -0.006(3) -0.007(2)
C8 0.070(3) 0.053(2) 0.059(2) 0.010(2) -0.004(2) 0.001(2)
C9 0.056(2) 0.035(2) 0.045(2) -0.006(2) 0.007(2) -0.004(2)
C10 0.086(3) 0.039(2) 0.058(3) -0.014(2) 0.022(2) -0.004(2)
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 . 2.194(3) yes
Sn1 O2 4_656 2.531(3) yes
Sn1 C1 . 2.103(5) yes
Sn1 C2 . 2.109(5) yes
Sn1 C3 . 2.115(4) yes
F1 C10 . 1.296(5) no
F2 C10 . 1.297(5) no
F3 C10 . 1.293(6) no
F4 C6 . 1.372(5) no
O1 C9 . 1.256(4) no
O2 C9 . 1.223(4) no
C3 C8 . 1.387(6) no
C3 C4 . 1.392(6) no
C4 C5 . 1.400(6) no
C5 C6 . 1.342(7) no
C6 C7 . 1.361(8) no
C7 C8 . 1.391(6) no
C9 C10 . 1.545(6) no
C1 H1a . 0.96 no
C1 H1b . 0.96 no
C1 H1c . 0.96 no
C2 H2a . 0.96 no
C2 H2b . 0.96 no
C2 H2c . 0.96 no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C7 H7 . 0.93 no
C8 H8 . 0.93 no