#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010439.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_2010439
loop_
_publ_author_name
'Wharf, I.'
'Simard, M.G.'
'McGinn, K.'
_publ_section_title
;
Tris(4-tert-butylphenyl)chlorotin(IV)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              236
_journal_page_last               238
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H39 Cl1 Sn1'
_chemical_formula_sum            'C30 H39 Cl Sn'
_chemical_formula_weight         553.77
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 112.357(14)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.503(3)
_cell_length_b                   13.436(2)
_cell_length_c                   22.916(4)
_cell_measurement_temperature    295
_cell_volume                     5838.3(16)
_exptl_crystal_density_diffrn    1.260
_refine_ls_R_factor_obs          0.051
_refine_ls_wR_factor_obs         0.054
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H39 Cl1 Sn1'
_cod_database_code               2010439
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn .79476(2) .36542(3) .12076(2)
Cl .83105(11) .47425(15) .20750(9)
C(10) .7767(3) .4563(4) .0417(3)
C(11) .8103(3) .4365(4) -.0002(3)
C(12) .7980(3) .4926(4) -.0530(3)
C(13) .7514(3) .5720(4) -.0693(2)
C(14) .7173(3) .5916(5) -.0287(3)
C(15) .7301(3) .5347(4) .0257(3)
C(16) .7366(4) .6322(4) -.1275(3)
C(17) .7572(11) .5858(11) -.1725(5)
C(18) .7677(10) .7293(10) -.1110(5)
C(19) .6615(7) .6479(13) -.1629(6)
C(20) .7016(3) .2938(4) .1183(2)
C(21) .6405(3) .2994(5) .0645(3)
C(22) .5795(3) .2499(5) .0609(3)
C(23) .5765(3) .1948(4) .1103(3)
C(24) .6383(3) .1874(5) .1642(3)
C(25) .6992(3) .2366(4) .1672(3)
C(26) .5096(3) .1389(4) .1071(3)
C(27) .4451(4) .1753(7) .0531(4)
C(28) .4984(4) .1537(7) .1680(4)
C(29) .5195(4) .0300(6) .0981(5)
C(30) .8796(3) .2675(4) .1350(3)
C(31) .8697(3) .1729(5) .1144(3)
C(32) .9245(3) .1095(4) .1192(3)
C(33) .9936(3) .1394(4) .1452(3)
C(34) 1.0037(3) .2339(5) .1656(4)
C(35) .9494(3) .2980(5) .1622(4)
C(36) 1.0533(3) .0697(5) .1489(3)
C(37) 1.0410(4) -.0332(6) .1660(5)
C(38) 1.1233(4) .1055(6) .1979(5)
C(39) 1.0595(6) .0698(9) .0849(5)
H(11) .843 .383 .008
H(12) .822 .477 -.080
H(14) .685 .645 -.037
H(15) .705 .550 .052
H(171) .745 .630 -.207
H(172) .807 .574 -.156
H(173) .730 .527 -.186
H(181) .763 .762 -.149
H(182) .758 .764 -.079
H(183) .816 .713 -.095
H(191) .662 .694 -.194
H(192) .633 .590 -.178
H(193) .649 .693 -.137
H(21) .640 .338 .030
H(22) .538 .254 .023
H(24) .638 .149 .199
H(25) .741 .230 .204
H(271) .405 .139 .052
H(272) .438 .244 .058
H(273) .451 .165 .014
H(281) .457 .120 .167
H(282) .538 .130 .203
H(283) .494 .223 .175
H(291) .479 -.006 .097
H(292) .528 .019 .061
H(293) .559 .007 .133
H(31) .823 .150 .095
H(32) .914 .043 .104
H(34) 1.051 .257 .184
H(35) .960 .363 .179
H(371) 1.079 -.076 .169
H(372) 1.037 -.032 .206
H(373) .998 -.059 .136
H(381) 1.160 .061 .201
H(382) 1.134 .170 .188
H(383) 1.120 .107 .238
H(391) 1.096 .027 .085
H(392) 1.016 .048 .054
H(393) 1.069 .136 .075
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
Sn Cl . . 2.349(2) yes
Sn C(10) . . 2.098(6) yes
Sn C(20) . . 2.119(5) yes
Sn C(30) . . 2.106(5) yes
C(10) C(11) . . 1.401(7) no
C(10) C(15) . . 1.375(8) no
C(11) C(12) . . 1.366(8) no
C(12) C(13) . . 1.384(8) no
C(13) C(14) . . 1.385(8) no
C(14) C(15) . . 1.399(9) no
C(13) C(16) . . 1.490(8) no
C(16) C(17) . . 1.398(12) no
C(16) C(18) . . 1.439(12) no
C(16) C(19) . . 1.457(14) no
C(20) C(21) . . 1.387(8) no
C(20) C(25) . . 1.376(7) no
C(21) C(22) . . 1.391(8) no
C(22) C(23) . . 1.375(8) no
C(23) C(24) . . 1.397(8) no
C(24) C(25) . . 1.390(8) no
C(23) C(26) . . 1.541(8) no
C(26) C(27) . . 1.507(10) no
C(26) C(28) . . 1.511(11) no
C(26) C(29) . . 1.502(10) no
C(30) C(31) . . 1.343(8) no
C(30) C(35) . . 1.388(8) no
C(31) C(32) . . 1.382(9) no
C(32) C(33) . . 1.370(8) no
C(33) C(34) . . 1.342(9) no
C(34) C(35) . . 1.385(9) no
C(33) C(36) . . 1.518(8) no
C(36) C(37) . . 1.484(11) no
C(36) C(38) . . 1.525(11) no
C(36) C(39) . . 1.520(11) no