#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010173.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_2010173
loop_
_publ_author_name
'Ross, Jennifer-Nicola'
'Wardell, James L.'
'Ferguson, George'
'Low, John N.'
_publ_section_title
;
Symmetrical Tetrasubstituted Tin Compounds: Tetrakis(2-methoxyphenyl)tin
and Tetrakis(2-methoxybenzyl)tin
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1707
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H28 O4 Sn'
_chemical_formula_sum            'C28 H28 O4 Sn'
_chemical_formula_weight         547.21
_chemical_name_common            tetrakis(2-methoxyphenyl)tin
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.648(15)
_cell_angle_beta                 78.482(13)
_cell_angle_gamma                81.618(16)
_cell_formula_units_Z            4
_cell_length_a                   9.1105(10)
_cell_length_b                   16.512(2)
_cell_length_c                   17.9600(12)
_cell_measurement_temperature    293
_cell_volume                     2571.1(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.414
_refine_ls_R_factor_obs          0.028
_refine_ls_wR_factor_obs         0.039
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2010173
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
_atom_site_aniso_type_symbol
Sn1 0.0464(2) 0.0408(2) 0.0442(2) -0.00542(12) -0.00732(12) -0.01184(12) Sn
C11 0.060(3) 0.040(2) 0.046(2) -0.0051(19) -0.0051(19) -0.0133(18) C
C21 0.064(3) 0.044(2) 0.052(2) -0.008(2) -0.003(2) -0.0158(19) C
C31 0.090(4) 0.059(3) 0.062(3) -0.011(3) 0.000(3) 0.000(3) C
C41 0.110(5) 0.074(4) 0.082(4) 0.002(4) -0.029(4) 0.016(3) C
C51 0.074(4) 0.080(4) 0.103(5) 0.007(3) -0.035(3) 0.004(3) C
C61 0.058(3) 0.058(3) 0.076(3) 0.002(2) -0.017(2) -0.008(2) C
O11 0.061(2) 0.061(2) 0.081(2) -0.0188(16) -0.0075(17) -0.0118(17) O
C71 0.073(4) 0.112(5) 0.100(5) -0.036(3) 0.014(3) -0.039(4) C
C12 0.048(2) 0.043(2) 0.056(2) -0.0036(18) -0.0083(19) -0.0059(19) C
C22 0.051(2) 0.044(2) 0.065(3) -0.0039(19) -0.012(2) -0.002(2) C
C32 0.050(3) 0.058(3) 0.101(4) -0.012(2) -0.016(3) -0.006(3) C
C42 0.056(3) 0.063(3) 0.097(4) -0.012(2) 0.009(3) 0.005(3) C
C52 0.074(3) 0.061(3) 0.065(3) -0.001(3) 0.014(3) 0.007(3) C
C62 0.063(3) 0.055(3) 0.056(3) -0.001(2) -0.008(2) -0.003(2) C
O12 0.071(2) 0.071(2) 0.067(2) -0.0284(17) -0.0198(17) -0.0097(17) O
C72 0.093(4) 0.110(5) 0.091(4) -0.029(4) -0.043(3) -0.016(4) C
C13 0.043(2) 0.042(2) 0.050(2) -0.0058(17) -0.0112(17) -0.0153(18) C
C23 0.049(2) 0.041(2) 0.054(2) -0.0054(18) -0.0165(19) -0.0137(19) C
C33 0.056(3) 0.044(2) 0.079(3) 0.005(2) -0.024(2) -0.020(2) C
C43 0.052(3) 0.065(3) 0.079(3) 0.003(2) -0.0010(2) -0.041(3) C
C53 0.061(3) 0.067(3) 0.056(3) -0.014(2) -0.001(2) -0.028(2) C
C63 0.054(2) 0.049(2) 0.048(2) -0.0062(19) -0.0125(19) -0.0155(19) C
O13 0.083(2) 0.049(2) 0.054(2) -0.0046(16) -0.0134(16) -0.0050(14) O
C73 0.091(4) 0.058(3) 0.073(3) -0.018(3) -0.033(3) 0.010(3) C
C14 0.056(2) 0.044(2) 0.045(2) -0.0111(18) -0.0096(18) -0.0119(18) C
C24 0.065(3) 0.041(2) 0.048(2) -0.0096(19) -0.011(2) -0.0090(18) C
C34 0.090(4) 0.052(3) 0.051(3) -0.008(2) -0.014(2) -0.017(2) C
C44 0.099(4) 0.060(3) 0.062(3) -0.015(3) -0.032(3) -0.014(2) C
C54 0.071(3) 0.063(3) 0.074(3) -0.013(3) -0.033(3) -0.009(3) C
C64 0.061(3) 0.048(3) 0.063(3) -0.007(2) -0.015(2) -0.016(2) C
O14 0.067(2) 0.064(2) 0.065(2) 0.0061(16) -0.0117(16) -0.0256(16) O
C74 0.080(4) 0.099(5) 0.079(4) 0.018(3) -0.003(3) -0.034(3) C
Sn2 0.0460(2) 0.0450(2) 0.0516(2) -0.00578(12) -0.00679(13) -0.01177(13) Sn
C15 0.053(2) 0.044(2) 0.062(3) -0.0049(19) -0.014(2) -0.013(2) C
C25 0.067(3) 0.044(2) 0.060(3) 0.000(2) -0.015(2) -0.011(2) C
C35 0.108(4) 0.059(3) 0.060(3) -0.012(3) -0.015(3) -0.017(2) C
C45 0.122(5) 0.090(5) 0.091(4) -0.014(4) -0.056(4) -0.023(4) C
C55 0.087(4) 0.108(5) 0.127(6) 0.004(4) -0.064(4) -0.037(4) C
C65 0.060(3) 0.078(4) 0.098(4) 0.007(3) -0.028(3) -0.029(3) C
O15 0.062(2) 0.090(3) 0.084(2) 0.0127(19) -0.0099(18) -0.037(2) O
C75 0.094(4) 0.074(4) 0.106(5) 0.012(3) 0.017(4) -0.015(4) C
C16 0.039(2) 0.042(2) 0.053(2) -0.0009(16) -0.0094(17) -0.0140(18) C
C26 0.047(2) 0.051(2) 0.051(2) 0.0024(18) -0.0085(18) -0.016(2) C
C36 0.043(2) 0.070(3) 0.085(4) 0.000(2) -0.021(2) -0.036(3) C
C46 0.048(3) 0.072(3) 0.077(3) -0.017(2) 0.006(2) -0.026(3) C
C56 0.060(3) 0.058(3) 0.056(3) -0.010(2) 0.006(2) -0.015(2) C
C66 0.051(2) 0.054(3) 0.050(2) -0.006(2) -0.0087(19) -0.014(2) C
O16 0.072(2) 0.086(3) 0.053(2) -0.0110(19) -0.0194(16) -0.0131(17) O
C76 0.094(5) 0.196(8) 0.062(4) -0.001(5) -0.036(3) -0.022(4) C
C17 0.070(3) 0.042(2) 0.052(2) -0.008(2) 0.001(2) -0.0107(19) C
C27 0.070(3) 0.053(3) 0.054(3) -0.010(2) -0.003(2) -0.019(2) C
C37 0.114(5) 0.047(3) 0.063(3) -0.026(3) -0.002(3) -0.008(2) C
C47 0.122(6) 0.056(3) 0.093(4) 0.003(4) -0.027(4) -0.001(3) C
C57 0.089(4) 0.068(4) 0.111(5) 0.007(3) -0.021(4) 0.001(3) C
C67 0.072(3) 0.053(3) 0.086(4) 0.002(2) -0.015(3) -0.006(3) C
O17 0.080(3) 0.066(2) 0.100(3) -0.029(2) -0.005(2) -0.019(2) O
C77 0.096(4) 0.121(6) 0.107(5) -0.047(4) 0.003(4) -0.059(4) C
C18 0.047(2) 0.048(2) 0.055(2) -0.0092(18) -0.0054(18) -0.0156(19) C
C28 0.045(2) 0.051(3) 0.055(2) -0.0133(19) -0.0066(18) -0.016(2) C
C38 0.055(3) 0.051(3) 0.074(3) -0.003(2) -0.014(2) -0.022(2) C
C48 0.051(3) 0.071(3) 0.066(3) -0.002(2) -0.001(2) -0.032(3) C
C58 0.065(3) 0.074(3) 0.055(3) -0.019(3) 0.004(2) -0.021(2) C
C68 0.065(3) 0.052(3) 0.061(3) -0.011(2) -0.007(2) -0.012(2) C
O18 0.072(2) 0.054(2) 0.058(2) -0.0044(15) -0.0062(15) -0.0086(15) O
C78 0.072(3) 0.061(3) 0.072(3) -0.017(2) -0.023(3) 0.000(3) C
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Sn1 0.00667(3) 0.225727(16) 0.199948(15) 0.04322(15) Uani d . Sn
C11 0.0725(5) 0.1203(2) 0.2842(2) 0.048(2) Uani d . C
C21 -0.0384(5) 0.0701(3) 0.3265(2) 0.053(2) Uani d . C
C31 -0.0055(7) 0.0032(3) 0.3839(3) 0.074(3) Uani d . C
C41 0.1391(8) -0.0139(4) 0.3974(4) 0.093(4) Uani d . C
C51 0.2498(6) 0.0323(4) 0.3560(4) 0.088(4) Uani d . C
C61 0.2169(5) 0.1004(3) 0.2998(3) 0.065(3) Uani d . C
O11 -0.1776(4) 0.0927(2) 0.3058(2) 0.067(2) Uani d . O
C71 -0.2966(7) 0.0464(4) 0.3460(4) 0.093(4) Uani d . C
C12 0.1943(5) 0.2923(3) 0.1402(2) 0.050(2) Uani d . C
C22 0.2856(5) 0.3203(3) 0.1806(3) 0.055(3) Uani d . C
C32 0.4066(5) 0.3643(3) 0.1416(3) 0.070(3) Uani d . C
C42 0.4350(6) 0.3808(3) 0.0615(4) 0.078(3) Uani d . C
C52 0.3441(6) 0.3553(3) 0.0213(3) 0.074(3) Uani d . C
C62 0.2247(5) 0.3113(3) 0.0597(3) 0.060(3) Uani d . C
O12 0.2447(4) 0.3033(2) 0.25911(19) 0.067(2) Uani d . O
C72 0.3414(7) 0.3220(4) 0.3046(4) 0.092(4) Uani d . C
C13 -0.1633(4) 0.3048(2) 0.2599(2) 0.043(2) Uani d . C
C23 -0.2111(4) 0.3819(2) 0.2200(2) 0.046(2) Uani d . C
C33 -0.3141(5) 0.4381(3) 0.2567(3) 0.058(3) Uani d . C
C43 -0.3705(5) 0.4146(3) 0.3347(3) 0.062(3) Uani d . C
C53 -0.3270(5) 0.3377(3) 0.3754(3) 0.060(3) Uani d . C
C63 -0.2231(5) 0.2829(3) 0.3383(2) 0.049(2) Uani d . C
O13 -0.1488(4) 0.39764(19) 0.14301(18) 0.063(2) Uani d . O
C73 -0.1954(6) 0.4735(3) 0.0962(3) 0.073(3) Uani d . C
C14 -0.0848(5) 0.1905(3) 0.1122(2) 0.047(2) Uani d . C
C24 0.0077(5) 0.1443(3) 0.0612(2) 0.050(2) Uani d . C
C34 -0.0447(6) 0.1248(3) 0.0007(3) 0.063(3) Uani d . C
C44 -0.1916(7) 0.1514(3) -0.0087(3) 0.070(3) Uani d . C
C54 -0.2869(6) 0.1963(3) 0.0414(3) 0.066(3) Uani d . C
C64 -0.2315(5) 0.2167(3) 0.1015(3) 0.056(3) Uani d . C
O14 0.1512(4) 0.1199(2) 0.07611(18) 0.0646(19) Uani d . O
C74 0.2618(7) 0.0896(4) 0.0182(3) 0.088(4) Uani d . C
Sn2 -0.25678(3) 0.720934(17) 0.297072(16) 0.04729(17) Uani d . Sn
C15 -0.1694(5) 0.7444(3) 0.3922(3) 0.052(3) Uani d . C
C25 -0.2611(5) 0.7895(3) 0.4437(3) 0.057(3) Uani d . C
C35 -0.2082(7) 0.8115(3) 0.5025(3) 0.074(4) Uani d . C
C45 -0.0607(9) 0.7859(4) 0.5105(4) 0.094(5) Uani d . C
C55 0.0321(7) 0.7417(5) 0.4620(4) 0.100(5) Uani d . C
C65 -0.0220(6) 0.7206(4) 0.4023(3) 0.076(4) Uani d . C
O15 -0.4061(4) 0.8109(2) 0.4302(2) 0.078(2) Uani d . O
C75 -0.5109(7) 0.8535(4) 0.4808(4) 0.099(4) Uani d . C
C16 -0.4488(4) 0.6532(2) 0.3411(2) 0.044(2) Uani d . C
C26 -0.5407(5) 0.6407(3) 0.2922(2) 0.049(2) Uani d . C
C36 -0.6657(5) 0.5974(3) 0.3201(3) 0.062(3) Uani d . C
C46 -0.7006(5) 0.5657(3) 0.3981(3) 0.065(3) Uani d . C
C56 -0.6124(5) 0.5767(3) 0.4477(3) 0.059(3) Uani d . C
C66 -0.4884(5) 0.6196(3) 0.4192(2) 0.051(2) Uani d . C
O16 -0.4952(4) 0.6736(2) 0.21493(18) 0.069(2) Uani d . O
C76 -0.5989(8) 0.6837(6) 0.1645(3) 0.116(6) Uani d . C
C17 -0.3271(5) 0.8404(3) 0.2328(2) 0.056(3) Uani d . C
C27 -0.2231(6) 0.8976(3) 0.2036(3) 0.059(3) Uani d . C
C37 -0.2654(7) 0.9800(3) 0.1681(3) 0.075(4) Uani d . C
C47 -0.4138(9) 1.0025(4) 0.1624(4) 0.092(5) Uani d . C
C57 -0.5172(7) 0.9481(4) 0.1901(4) 0.093(4) Uani d . C
C67 -0.4747(6) 0.8678(3) 0.2245(3) 0.072(3) Uani d . C
O17 -0.0780(4) 0.8657(2) 0.2128(2) 0.081(2) Uani d . O
C77 0.0344(7) 0.9186(5) 0.2014(4) 0.101(5) Uani d . C
C18 -0.0909(4) 0.6522(3) 0.2259(2) 0.049(2) Uani d . C
C28 -0.0332(4) 0.5716(3) 0.2567(2) 0.049(2) Uani d . C
C38 0.0673(5) 0.5235(3) 0.2111(3) 0.058(3) Uani d . C
C48 0.1139(5) 0.5560(3) 0.1342(3) 0.062(3) Uani d . C
C58 0.0612(5) 0.6350(3) 0.1021(3) 0.064(3) Uani d . C
C68 -0.0416(5) 0.6827(3) 0.1479(3) 0.059(3) Uani d . C
O18 -0.0833(4) 0.54595(19) 0.33423(18) 0.062(2) Uani d . O
C78 -0.0331(6) 0.4644(3) 0.3703(3) 0.068(3) Uani d . C
H31 -0.083 -0.030 0.413 0.0804 Uiso calc . H
H41 0.164 -0.060 0.437 0.0986 Uiso calc . H
H51 0.350 0.018 0.366 0.0957 Uiso calc . H
H61 0.294 0.133 0.271 0.0740 Uiso calc . H
H32 0.469 0.382 0.170 0.0794 Uiso calc . H
H42 0.518 0.410 0.034 0.0819 Uiso calc . H
H52 0.363 0.369 -0.034 0.0766 Uiso calc . H
H62 0.163 0.292 0.031 0.0681 Uiso calc . H
H33 -0.345 0.491 0.229 0.0697 Uiso calc . H
H43 -0.439 0.453 0.361 0.0754 Uiso calc . H
H53 -0.368 0.322 0.429 0.0716 Uiso calc . H
H63 -0.192 0.229 0.366 0.0603 Uiso calc . H
H34 0.020 0.093 -0.034 0.0746 Uiso calc . H
H44 -0.228 0.139 -0.051 0.0835 Uiso calc . H
H54 -0.388 0.213 0.035 0.0793 Uiso calc . H
H64 -0.296 0.248 0.136 0.0671 Uiso calc . H
H35 -0.274 0.843 0.537 0.0856 Uiso calc . H
H45 -0.023 0.801 0.551 0.1109 Uiso calc . H
H55 0.134 0.726 0.468 0.1171 Uiso calc . H
H65 0.044 0.689 0.368 0.0885 Uiso calc . H
H36 -0.727 0.590 0.286 0.0759 Uiso calc . H
H46 -0.786 0.536 0.417 0.0755 Uiso calc . H
H56 -0.637 0.555 0.501 0.0680 Uiso calc . H
H66 -0.427 0.627 0.454 0.0618 Uiso calc . H
H37 -0.193 1.019 0.149 0.0846 Uiso calc . H
H47 -0.445 1.057 0.138 0.1001 Uiso calc . H
H57 -0.620 0.965 0.186 0.0991 Uiso calc . H
H67 -0.549 0.830 0.244 0.0804 Uiso calc . H
H38 0.103 0.468 0.233 0.0699 Uiso calc . H
H48 0.183 0.524 0.102 0.0726 Uiso calc . H
H58 0.094 0.657 0.049 0.0747 Uiso calc . H
H68 -0.078 0.738 0.126 0.0692 Uiso calc . H
H71a -0.386 0.069 0.326 0.1047 Uiso calc . H
H71b -0.272 -0.010 0.340 0.1047 Uiso calc . H
H71c -0.312 0.049 0.399 0.1047 Uiso calc . H
H72a 0.301 0.307 0.358 0.1077 Uiso calc . H
H72b 0.438 0.292 0.294 0.1077 Uiso calc . H
H72c 0.350 0.380 0.292 0.1077 Uiso calc . H
H73a -0.144 0.476 0.044 0.0837 Uiso calc . H
H73b -0.301 0.478 0.097 0.0837 Uiso calc . H
H73c -0.172 0.518 0.116 0.0837 Uiso calc . H
H74a 0.355 0.075 0.036 0.0962 Uiso calc . H
H74b 0.230 0.042 0.007 0.0962 Uiso calc . H
H74c 0.273 0.131 -0.027 0.0962 Uiso calc . H
H75a -0.606 0.864 0.464 0.1013 Uiso calc . H
H75b -0.521 0.820 0.531 0.1013 Uiso calc . H
H75c -0.476 0.905 0.481 0.1013 Uiso calc . H
H76a -0.554 0.707 0.113 0.1275 Uiso calc . H
H76b -0.627 0.630 0.165 0.1275 Uiso calc . H
H76c -0.686 0.719 0.181 0.1275 Uiso calc . H
H77a 0.128 0.888 0.210 0.1176 Uiso calc . H
H77b 0.045 0.949 0.150 0.1176 Uiso calc . H
H77c 0.005 0.956 0.236 0.1176 Uiso calc . H
H78a -0.076 0.455 0.424 0.0784 Uiso calc . H
H78b -0.063 0.425 0.346 0.0784 Uiso calc . H
H78c 0.074 0.458 0.365 0.0784 Uiso calc . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C11 . . 2.147(4) yes
Sn1 C12 . . 2.143(4) yes
Sn1 C13 . . 2.147(4) yes
Sn1 C14 . . 2.139(4) yes
C11 C21 . . 1.398(6) no
C11 C61 . . 1.378(6) no
C21 C31 . . 1.383(7) no
C21 O11 . . 1.369(6) yes
C31 C41 . . 1.366(9) no
C41 C51 . . 1.354(10) no
C51 C61 . . 1.382(7) no
O11 C71 . . 1.405(6) yes
C12 C22 . . 1.389(6) no
C12 C62 . . 1.392(6) no
C22 C32 . . 1.393(6) no
C22 O12 . . 1.363(6) yes
C32 C42 . . 1.383(9) no
C42 C52 . . 1.362(10) no
C52 C62 . . 1.380(7) no
O12 C72 . . 1.418(6) yes
C13 C23 . . 1.377(6) no
C13 C63 . . 1.395(6) no
C23 C33 . . 1.392(6) no
C23 O13 . . 1.370(5) yes
C33 C43 . . 1.384(7) no
C43 C53 . . 1.370(8) no
C53 C63 . . 1.384(6) no
O13 C73 . . 1.411(6) yes
C14 C24 . . 1.391(6) no
C14 C64 . . 1.381(6) no
C24 C34 . . 1.383(6) no
C24 O14 . . 1.373(5) yes
C34 C44 . . 1.379(8) no
C44 C54 . . 1.378(8) no
C54 C64 . . 1.397(6) no
O14 C74 . . 1.415(6) yes
Sn2 C15 . . 2.150(4) yes
Sn2 C16 . . 2.139(4) yes
Sn2 C17 . . 2.142(4) yes
Sn2 C18 . . 2.135(4) yes
C15 C25 . . 1.383(6) no
C15 C65 . . 1.380(6) no
C25 C35 . . 1.378(7) no
C25 O15 . . 1.373(6) yes
C35 C45 . . 1.374(10) no
C45 C55 . . 1.344(11) no
C55 C65 . . 1.390(8) no
O15 C75 . . 1.401(7) yes
C16 C26 . . 1.391(6) no
C16 C66 . . 1.388(6) no
C26 C36 . . 1.384(6) no
C26 O16 . . 1.381(5) yes
C36 C46 . . 1.376(8) no
C46 C56 . . 1.367(7) no
C56 C66 . . 1.374(6) no
O16 C76 . . 1.403(7) yes
C17 C27 . . 1.384(6) no
C17 C67 . . 1.381(7) no
C27 C37 . . 1.407(7) no
C27 O17 . . 1.379(6) yes
C37 C47 . . 1.366(10) no
C47 C57 . . 1.346(10) no
C57 C67 . . 1.372(8) no
O17 C77 . . 1.398(7) yes
C18 C28 . . 1.397(6) no
C18 C68 . . 1.388(6) no
C28 C38 . . 1.381(6) no
C28 O18 . . 1.370(5) yes
C38 C48 . . 1.375(7) no
C48 C58 . . 1.369(8) no
C58 C68 . . 1.388(7) no
O18 C78 . . 1.417(6) yes