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#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000538.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_2000538
loop_
_publ_author_name
'Preut, H.'
'Godry, B.'
'Mitchell, T. N.'
_publ_section_title
;
 Structure of [2-(chlorodimethylstannyl)ethyl]diphenylphosphine
 selenide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1834
_journal_page_last               1835
_journal_paper_doi               10.1107/S0108270192001793
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H20 Cl P Se Sn'
_chemical_formula_weight         476.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7210(10)
_cell_length_b                   10.7160(10)
_cell_length_c                   16.365(2)
_cell_volume                     1880.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.50
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             928
_cod_data_source_file            al0530.cif
_cod_data_source_block           al0530a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_formula_sum        'C16 H20 Cl1 P1 Se1 Sn1'
_cod_database_code               2000538
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -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
Sn(1) .90480(6) .10277(6) .23611(4) .0501
Se(1) .76660(8) .15240(10) .07848(6) .0574
Cl(1) 1.0345(4) .0438(3) .3571(2) .0897
P(1) .9429(2) .1556(2) .01820(10) .0417
C(1) .8140(10) .2590(10) .2896(8) .0921
C(2) .8070(10) -.0690(10) .2346(8) .0911
C(3) 1.0700(8) .1271(9) .1639(5) .0483
C(4) 1.0611(7) .2114(9) .0887(5) .0460
C(12) .9532(7) .2091(5) -.1485(3) .0615
C(13) .9445(7) .2885(5) -.2158(3) .0773
C(14) .9228(7) .4156(5) -.2043(3) .0753
C(15) .9098(7) .4634(5) -.1255(3) .0738
C(16) .9184(7) .3841(5) -.0582(3) .0633
C(11) .9401(7) .2569(5) -.0697(3) .0451
C(22) .9186(5) -.1014(6) -.0019(4) .0727
C(23) .9622(5) -.2200(6) -.0221(4) .0900
C(24) 1.0815(5) -.2345(6) -.0549(4) .0752
C(25) 1.1571(5) -.1303(6) -.0674(4) .0737
C(26) 1.1135(5) -.0117(6) -.0472(4) .0577
C(21) .9943(5) .0028(6) -.0144(4) .0454
H(1a) .8410(10) .2700(10) .3450(8) ?
H(1b) .7250(10) .2480(10) .2885(8) ?
H(1c) .8360(10) .3320(10) .2583(8) ?
H(2a) .8300(10) -.1170(10) .2820(8) ?
H(2b) .8280(10) -.1160(10) .1862(8) ?
H(2c) .7190(10) -.0540(10) .2355(8) ?
H(3a) 1.1340(8) .1604(9) .1987(5) ?
H(3b) 1.0974(8) .0467(9) .1454(5) ?
H(4a) 1.1399(7) .2181(9) .0610(5) ?
H(4b) 1.0378(7) .2933(9) .1069(5) ?
H(12) .9681(7) .1217(5) -.1564(3) ?
H(13) .9534(7) .2556(5) -.2701(3) ?
H(14) .9168(7) .4702(5) -.2507(3) ?
H(15) .8948(7) .5509(5) -.1176(3) ?
H(16) .9094(7) .4170(5) -.0039(3) ?
H(22) .8366(5) -.0914(6) .0207(4) ?
H(23) .9102(5) -.2917(6) -.0135(4) ?
H(24) 1.1115(5) -.3161(6) -.0689(4) ?
H(25) 1.2392(5) -.1403(6) -.0900(4) ?
H(26) 1.1656(5) .0600(6) -.0558(4) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) Sn(1) C(3) 120.5(4)
C(1) Sn(1) C(3) 120.6(5)
C(1) Sn(1) C(2) 117.6(5)
Cl(1) Sn(1) C(3) 90.4(2)
Cl(1) Sn(1) C(2) 93.7(4)
Cl(1) Sn(1) C(1) 97.4(4)
Se(1) Sn(1) C(3) 85.0(2)
Se(1) Sn(1) C(2) 84.3(4)
Se(1) Sn(1) C(1) 89.3(4)
Se(1) Sn(1) Cl(1) 173.21(8)
Sn(1) Se(1) P(1) 87.88(6)
Se(1) P(1) C(21) 113.1(2)
Se(1) P(1) C(11) 111.3(2)
Se(1) P(1) C(4) 109.3(3)
C(11) P(1) C(21) 108.4(3)
C(4) P(1) C(21) 105.9(4)
C(4) P(1) C(11) 108.6(3)
Sn(1) C(3) C(4) 117.6(6)
P(1) C(4) C(3) 111.1(6)
P(1) C(11) C(16) 118.9(4)
P(1) C(11) C(12) 121.0(4)
P(1) C(21) C(26) 119.6(5)
P(1) C(21) C(22) 120.3(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn(1) Se(1) 3.0220(10)
Sn(1) Cl(1) 2.500(3)
Sn(1) C(1) 2.130(10)
Sn(1) C(2) 2.120(10)
Sn(1) C(3) 2.145(9)
Se(1) P(1) 2.132(2)
P(1) C(4) 1.815(8)
P(1) C(11) 1.803(6)
P(1) C(21) 1.808(7)
C(3) C(4) 1.530(10)
