#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003190.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_2003190
loop_
_publ_author_name
'I. Wharf'
'M. G. Simard'
'K. McGinn'
_publ_section_title
;
Tris(4-tert-butylphenyl)chlorotin(IV)
;
_journal_coeditor_code           BK1044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              236
_journal_page_last               238
_journal_paper_doi               10.1107/S010827019400987X
_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_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_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      40.0
_cell_volume                     5838.3(16)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    8.07
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallepiped
_exptl_crystal_size_max          '0.30 (11\=1,\=1\=11)'
_exptl_crystal_size_mid          '0.28 (\=111,1\=1\=1)'
_exptl_crystal_size_min          '0.13 (011,00\=1)'
_exptl_crystal_size_rad          ?
_cod_original_formula_sum        'C30 H39 Cl1 Sn1'
_cod_database_code               2003190
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
_atom_site_B_iso_or_equiv
Sn .79476(2) .36542(3) .12076(2) 6.16(2)
Cl .83105(11) .47425(15) .20750(9) 10.11(12)
C(10) .7767(3) .4563(4) .0417(3) 5.9(3)
C(11) .8103(3) .4365(4) -.0002(3) 6.1(3)
C(12) .7980(3) .4926(4) -.0530(3) 6.2(3)
C(13) .7514(3) .5720(4) -.0693(2) 5.8(3)
C(14) .7173(3) .5916(5) -.0287(3) 7.4(4)
C(15) .7301(3) .5347(4) .0257(3) 7.3(4)
C(16) .7366(4) .6322(4) -.1275(3) 7.2(4)
C(17) .7572(11) .5858(11) -.1725(5) 29.1(17)
C(18) .7677(10) .7293(10) -.1110(5) 28.5(14)
C(19) .6615(7) .6479(13) -.1629(6) 25.1(15)
C(20) .7016(3) .2938(4) .1183(2) 5.5(3)
C(21) .6405(3) .2994(5) .0645(3) 6.6(3)
C(22) .5795(3) .2499(5) .0609(3) 6.9(3)
C(23) .5765(3) .1948(4) .1103(3) 5.8(3)
C(24) .6383(3) .1874(5) .1642(3) 6.6(3)
C(25) .6992(3) .2366(4) .1672(3) 6.4(3)
C(26) .5096(3) .1389(4) .1071(3) 7.7(4)
C(27) .4451(4) .1753(7) .0531(4) 11.2(5)
C(28) .4984(4) .1537(7) .1680(4) 12.1(7)
C(29) .5195(4) .0300(6) .0981(5) 12.7(7)
C(30) .8796(3) .2675(4) .1350(3) 6.0(3)
C(31) .8697(3) .1729(5) .1144(3) 7.5(4)
C(32) .9245(3) .1095(4) .1192(3) 7.9(4)
C(33) .9936(3) .1394(4) .1452(3) 6.4(3)
C(34) 1.0037(3) .2339(5) .1656(4) 10.1(5)
C(35) .9494(3) .2980(5) .1622(4) 10.2(5)
C(36) 1.0533(3) .0697(5) .1489(3) 7.8(4)
C(37) 1.0410(4) -.0332(6) .1660(5) 12.8(7)
C(38) 1.1233(4) .1055(6) .1979(5) 12.3(6)
C(39) 1.0595(6) .0698(9) .0849(5) 16.8(9)
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 ?