#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009523
loop_
_publ_author_name
'Simard, M.G.'
'Wharf, I.'
_publ_section_title
;
 Comparison of the structures of two trimesityltin iodide solvates and
 triphenyltin iodide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              397
_journal_page_last               403
_journal_paper_doi               10.1107/S0108270193008935
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H15 I Sn'
_chemical_formula_weight         476.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson & Simpson
(1965) for H atoms
;
_cell_angle_alpha                83.928(14)
_cell_angle_beta                 78.372(12)
_cell_angle_gamma                76.748(11)
_cell_formula_units_Z            4
_cell_length_a                   9.8737(12)
_cell_length_b                   9.9216(16)
_cell_length_c                   18.799(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      44.0
_cell_measurement_theta_min      40.0
_cell_volume                     1752.3(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.54108
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13046
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    25.78
_exptl_absorpt_correction_T_max  0.20
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   'Gaussian integration (20 x 20 x 20)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.56 (101,\=10\=1)'
_exptl_crystal_size_mid          '0.18 (011,0\=1\=1)'
_exptl_crystal_size_min          '0.12 (01\=1,0\=11)'
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.06
_refine_ls_extinction_coef       0.629(13)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_number_parameters     482
_refine_ls_number_reflns         4711
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          4711
_reflns_number_total             6625
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            br1044.cif
_cod_data_source_block           br1044br1044_structure_3_of_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0001F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C18 H15 I1 Sn1'
_cod_database_code               2009523
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I(1) .17373(7) .48232(5) .61574(3)
I(2) .61274(8) .16675(7) .09909(4)
Sn(1) .33466(5) .24262(4) .56223(2)
Sn(2) .80102(5) .33013(4) .05519(2)
C(111) .3570(7) .2773(6) .4472(3)
C(112) .2399(8) .3139(8) .4131(4)
C(113) .2586(9) .3340(9) .3377(4)
C(114) .3927(9) .3177(9) .2977(4)
C(115) .5089(9) .2811(8) .3291(4)
C(116) .4924(8) .2617(7) .4046(4)
C(121) .5301(7) .2150(7) .5988(3)
C(122) .6066(9) .3183(7) .5846(4)
C(123) .7356(10) .2962(9) .6067(5)
C(124) .7883(9) .1740(9) .6410(5)
C(125) .7141(9) .0718(8) .6560(4)
C(126) .5861(8) .0923(7) .6337(4)
C(131) .2240(7) .0840(6) .6048(4)
C(132) .1940(8) .0488(8) .6786(4)
C(133) .1232(10) -.0549(9) .7056(4)
C(134) .0844(9) -.1286(8) .6589(5)
C(135) .1119(9) -.0990(8) .5849(5)
C(136) .1810(8) .0081(7) .5577(4)
C(211) .8375(7) .3394(6) -.0600(3)
C(212) .9776(8) .3034(7) -.0970(4)
C(213) 1.0052(9) .3084(9) -.1730(4)
C(214) .8984(11) .3447(10) -.2107(4)
C(215) .7608(10) .3788(9) -.1748(4)
C(216) .7296(9) .3776(8) -.0990(4)
C(221) .7050(7) .5240(6) .0994(3)
C(222) .6743(9) .6430(7) .0552(4)
C(223) .6105(10) .7683(8) .0848(5)
C(224) .5749(10) .7749(9) .1594(5)
C(225) .6048(10) .6584(10) .2044(4)
C(226) .6682(9) .5320(8) .1749(4)
C(231) .9854(8) .2299(6) .0963(3)
C(232) 1.0539(9) .3040(7) .1303(4)
C(233) 1.1745(10) .2400(10) .1558(5)
C(234) 1.2292(10) .1025(10) .1481(5)
C(235) 1.1637(10) .0274(8) .1151(5)
C(236) 1.0412(10) .0907(8) .0895(4)
H(112) .145(7) .322(7) .442(3)
H(113) .168(8) .357(8) .318(4)
H(114) .407(7) .336(7) .241(3)
H(115) .605(7) .268(7) .298(3)
H(116) .572(7) .240(7) .428(4)
H(122) .568(7) .401(8) .563(4)
H(123) .783(7) .368(8) .602(4)
H(124) .876(7) .155(7) .655(3)
H(125) .747(8) -.017(8) .681(4)
H(126) .537(7) .021(7) .641(3)
H(132) .210(8) .108(8) .711(4)
H(133) .114(8) -.083(8) .759(4)
H(134) .047(9) -.210(9) .685(4)
H(135) .092(9) -.155(9) .552(4)
H(136) .193(7) .031(6) .506(3)
H(212) 1.054(7) .275(7) -.070(3)
H(213) 1.098(7) .288(7) -.199(3)
H(214) .904(8) .360(8) -.261(4)
H(215) .685(7) .411(7) -.199(4)
H(216) .631(7) .407(7) -.074(3)
H(222) .693(7) .640(7) .005(3)
H(223) .605(9) .858(9) .050(4)
H(224) .549(8) .874(8) .178(4)
H(225) .586(8) .662(8) .252(4)
H(226) .659(8) .450(8) .204(4)
H(232) 1.017(7) .402(7) .135(3)
H(233) 1.230(7) .290(7) .174(3)
H(234) 1.309(7) .054(7) .168(3)
H(235) 1.205(9) -.073(9) .107(4)
H(236) .992(7) .036(7) .067(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
I(1) Sn(1) C(111) 104.91(16) yes
I(1) Sn(1) C(121) 105.71(17) yes
I(1) Sn(1) C(131) 106.93(17) yes
C(111) Sn(1) C(121) 112.6(3) yes
C(111) Sn(1) C(131) 113.3(3) yes
C(121) Sn(1) C(131) 112.6(3) yes
Sn(1) C(111) C(112) 121.6(5) yes
Sn(1) C(111) C(116) 119.4(5) yes
Sn(1) C(121) C(122) 120.3(5) yes
Sn(1) C(121) C(126) 121.0(5) yes
Sn(1) C(131) C(132) 122.3(5) yes
Sn(1) C(131) C(136) 120.2(5) yes
C(112) C(111) C(116) 119.0(6) no
C(111) C(112) C(113) 120.0(7) no
C(112) C(113) C(114) 119.4(7) no
C(113) C(114) C(115) 122.0(7) no
C(114) C(115) C(116) 119.4(7) no
C(111) C(116) C(115) 120.1(7) no
C(122) C(121) C(126) 118.7(7) no
C(121) C(122) C(123) 119.3(7) no
C(122) C(123) C(124) 120.7(8) no
C(123) C(124) C(125) 120.8(8) no
C(124) C(125) C(126) 119.0(7) no
C(121) C(126) C(125) 121.5(7) no
C(132) C(131) C(136) 117.5(7) no
C(131) C(132) C(133) 121.8(7) no
C(132) C(133) C(134) 119.7(7) no
C(133) C(134) C(135) 121.2(8) no
C(134) C(135) C(136) 119.0(8) no
C(131) C(136) C(135) 120.8(7) no
C(111) C(112) H(112) 119(4) yes
C(113) C(112) H(112) 120(4) no
C(112) C(113) H(113) 114(4) no
C(114) C(113) H(113) 126(4) no
C(113) C(114) H(114) 119(4) no
C(115) C(114) H(114) 118(4) no
C(114) C(115) H(115) 119(4) no
C(116) C(115) H(115) 121(4) no
C(111) C(116) H(116) 119(4) yes
C(115) C(116) H(116) 120(4) no
C(121) C(122) H(122) 118(5) yes
C(123) C(122) H(122) 121(5) no
C(122) C(123) H(123) 119(4) no
C(124) C(123) H(123) 119(4) no
C(123) C(124) H(124) 122(4) no
C(125) C(124) H(124) 116(4) no
C(124) C(125) H(125) 123(4) no
C(126) C(125) H(125) 117(4) no
C(121) C(126) H(126) 118(4) yes
C(125) C(126) H(126) 120(4) no
C(131) C(132) H(132) 118(4) yes
C(133) C(132) H(132) 119(4) no
C(132) C(133) H(133) 118(4) no
C(134) C(133) H(133) 121(4) no
C(133) C(134) H(134) 110(5) no
C(135) C(134) H(134) 127(5) no
C(134) C(135) H(135) 121(5) no
C(136) C(135) H(135) 119(5) no
C(131) C(136) H(136) 121(4) yes
C(135) C(136) H(136) 117(4) no
I(2) Sn(2) C(211) 105.54(18) yes
I(2) Sn(2) C(221) 106.13(19) yes
I(2) Sn(2) C(231) 106.26(18) yes
C(211) Sn(2) C(221) 113.5(2) yes
C(211) Sn(2) C(231) 111.7(3) yes
C(221) Sn(2) C(231) 113.0(3) yes
Sn(2) C(211) C(212) 118.0(5) yes
Sn(2) C(211) C(216) 122.6(5) yes
Sn(2) C(221) C(222) 121.3(5) yes
Sn(2) C(221) C(226) 119.6(5) yes
Sn(2) C(231) C(232) 120.4(5) yes
Sn(2) C(231) C(236) 121.4(6) yes
C(212) C(211) C(216) 119.5(6) no
C(211) C(212) C(213) 119.4(7) no
C(212) C(213) C(214) 120.6(8) no
C(213) C(214) C(215) 120.3(7) no
C(214) C(215) C(216) 120.6(8) no
C(211) C(216) C(215) 119.6(7) no
C(222) C(221) C(226) 119.0(6) no
C(221) C(222) C(223) 120.7(7) no
C(222) C(223) C(224) 119.8(7) no
C(223) C(224) C(225) 120.6(7) no
C(224) C(225) C(226) 119.8(7) no
C(221) C(226) C(225) 120.1(7) no
C(232) C(231) C(236) 118.2(7) no
C(231) C(232) C(233) 120.5(7) no
C(232) C(233) C(234) 120.7(8) no
C(233) C(234) C(235) 119.9(8) no
C(234) C(235) C(236) 120.8(8) no
C(231) C(236) C(235) 120.7(8) no
C(211) C(212) H(212) 119(4) yes
C(213) C(212) H(212) 120(4) no
C(212) C(213) H(213) 121(4) no
C(214) C(213) H(213) 118(4) no
C(213) C(214) H(214) 128(5) no
C(215) C(214) H(214) 111(5) no
C(214) C(215) H(215) 122(4) no
C(216) C(215) H(215) 116(4) no
C(211) C(216) H(216) 120(4) yes
C(215) C(216) H(216) 119(4) no
C(221) C(222) H(222) 120(4) yes
C(223) C(222) H(222) 118(4) no
C(222) C(223) H(223) 117(4) no
C(224) C(223) H(223) 121(4) no
C(223) C(224) H(224) 114(4) no
C(225) C(224) H(224) 122(4) no
C(224) C(225) H(225) 121(5) no
C(226) C(225) H(225) 118(5) no
C(221) C(226) H(226) 118(4) yes
C(225) C(226) H(226) 118(4) no
C(231) C(232) H(232) 119(4) yes
C(233) C(232) H(232) 120(4) no
C(232) C(233) H(233) 122(4) no
C(234) C(233) H(233) 116(4) no
C(233) C(234) H(234) 122(4) no
C(235) C(234) H(234) 117(4) no
C(234) C(235) H(235) 120(5) no
C(236) C(235) H(235) 119(5) no
C(231) C(236) H(236) 119(4) yes
C(235) C(236) H(236) 120(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) Sn(1) 2.7060(8) yes
Sn(1) C(111) 2.128(6) yes
Sn(1) C(121) 2.127(7) yes
Sn(1) C(131) 2.117(7) yes
C(111) C(112) 1.391(10) no
C(111) C(116) 1.397(10) yes
C(112) C(113) 1.390(10) no
C(113) C(114) 1.368(12) no
C(114) C(115) 1.354(12) no
C(115) C(116) 1.393(10) no
C(121) C(122) 1.381(10) yes
C(121) C(126) 1.374(9) yes
C(122) C(123) 1.382(12) no
C(123) C(124) 1.355(13) no
C(124) C(125) 1.356(13) no
C(125) C(126) 1.375(11) no
C(131) C(132) 1.384(10) yes
C(131) C(136) 1.403(10) yes
C(132) C(133) 1.371(12) no
C(133) C(134) 1.361(14) no
C(134) C(135) 1.377(13) no
C(135) C(136) 1.389(11) yes
I(2) Sn(2) 2.6916(8) yes
Sn(2) C(211) 2.118(6) yes
Sn(2) C(221) 2.116(6) yes
Sn(2) C(231) 2.116(7) yes
C(211) C(212) 1.401(10) no
C(211) C(216) 1.374(10) yes
C(212) C(213) 1.398(11) no
C(213) C(214) 1.348(14) no
C(214) C(215) 1.372(14) no
C(215) C(216) 1.395(11) no
C(221) C(222) 1.380(9) yes
C(221) C(226) 1.398(10) yes
C(222) C(223) 1.378(11) no
C(223) C(224) 1.380(13) no
C(224) C(225) 1.370(13) no
C(225) C(226) 1.386(11) no
C(231) C(232) 1.381(10) yes
C(231) C(236) 1.374(10) yes
C(232) C(233) 1.367(12) no
C(233) C(234) 1.359(13) no
C(234) C(235) 1.356(14) no
C(235) C(236) 1.383(12) no
C(112) H(112) 0.98(6) no
C(113) H(113) 1.01(7) no
C(114) H(114) 1.04(6) no
C(115) H(115) 1.00(7) no
C(116) H(116) 0.94(7) no
C(122) H(122) 0.91(7) no
C(123) H(123) 0.93(7) no
C(124) H(124) 0.93(7) no
C(125) H(125) 0.98(7) no
C(126) H(126) 0.93(7) no
C(132) H(132) 0.95(7) no
C(133) H(133) 1.00(7) no
C(134) H(134) 1.00(9) no
C(135) H(135) 0.95(8) no
C(136) H(136) 0.96(6) no
C(212) H(212) 0.97(7) no
C(213) H(213) 0.94(7) no
C(214) H(214) 0.94(7) no
C(215) H(215) 0.94(7) no
C(216) H(216) 0.99(7) no
C(222) H(222) 0.94(6) no
C(223) H(223) 1.05(9) no
C(224) H(224) 1.03(8) no
C(225) H(225) 0.87(7) no
C(226) H(226) 0.95(8) no
C(232) H(232) 0.96(7) no
C(233) H(233) 0.95(7) no
C(234) H(234) 0.94(7) no
C(235) H(235) 1.00(9) no
C(236) H(236) 0.97(7) no
