#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000698.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_2000698
loop_
_publ_author_name
'Preut, H.'
'Godry, B.'
'Mitchell, T. N.'
_publ_section_title
;
 [2-(Bromodimethylstaannyl)ethyl]diphenylphosphine sulfide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1491
_journal_page_last               1493
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H20 Br P S Sn'
_[local]_cod_chemical_formula_sum_orig 'C16 H20 Br1 P1 S1 Sn1'
_chemical_formula_weight         473.96
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.535(2)
_cell_length_b                   10.936(2)
_cell_length_c                   16.500(3)
_cell_volume                     1901.0(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.61
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             928
_[local]_cod_data_source_file    al0519.cif
_[local]_cod_data_source_block   al0519a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn(1) .89397(4) .12253(3) .22944(2) .0559
Br(1) 1.01974(9) .06600(8) .36342(4) .1110
S(1) .77400(10) .1724(2) .07668(8) .0679
P(1) .93840(10) .16900(10) .01907(7) .0465
C(1) .8019(7) .2795(6) .2776(4) .0980
C(2) .7936(6) -.0491(5) .2259(4) .0817
C(3) 1.0684(4) .1455(5) .1625(3) .0548
C(4) 1.0631(5) .2195(5) .0855(3) .0505
C(11) .9354(4) .2669(5) -.0697(3) .0484
C(12) .9427(6) .2182(6) -.1469(3) .0685
C(13) .9342(6) .2923(6) -.2129(3) .0757
C(14) .9205(6) .4160(6) -.2036(3) .0728
C(15) .9113(7) .4646(6) -.1290(4) .0753
C(16) .9212(5) .3902(5) -.0608(3) .0651
C(21) .9817(5) .0172(5) -.0135(3) .0533
C(22) .8982(7) -.0794(6) -.0089(4) .0819
C(23) .9370(10) -.1947(7) -.0304(5) .1021
C(24) 1.0560(10) -.2151(7) -.0555(4) .0959
C(25) 1.1402(6) -.1221(7) -.0635(4) .0808
C(26) 1.1040(6) -.0055(6) -.0425(4) .0689
H(1a) .8246(7) .2899(6) .3335(4) ?
H(1b) .7115(7) .2702(6) .2731(4) ?
H(1c) .8284(7) .3499(6) .2472(4) ?
H(2a) .8149(6) -.0948(5) .2737(4) ?
H(2b) .8190(6) -.0943(5) .1788(4) ?
H(2c) .7036(6) -.0355(5) .2244(4) ?
H(3a) 1.1291(4) .1827(5) .1982(3) ?
H(3b) 1.1002(4) .0660(5) .1486(3) ?
H(4a) 1.1427(5) .2149(5) .0574(3) ?
H(4b) 1.0479(5) .3035(5) .0993(3) ?
H(12a) .9510(6) .1312(6) -.1525(3) ?
H(13a) .9399(6) .2586(6) -.2665(3) ?
H(14a) .9173(6) .4684(6) -.2503(3) ?
H(15a) .8978(7) .5509(6) -.1223(4) ?
H(16a) .9176(5) .4238(5) -.0071(3) ?
H(22a) .8130(7) -.0646(6) .0093(4) ?
H(23a) .8790(10) -.2620(7) -.0279(5) ?
H(24a) 1.0830(10) -.2969(7) -.0677(4) ?
H(25a) 1.2241(6) -.1377(7) -.0839(4) ?
H(26a) 1.1633(6) .0608(6) -.0467(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn(1) Br(1) 2.6504(9)
Sn(1) S(1) 2.872(2)
Sn(1) C(1) 2.126(7)
Sn(1) C(2) 2.155(6)
Sn(1) C(3) 2.158(5)
S(1) P(1) 1.977(2)
P(1) C(4) 1.797(5)
P(1) C(11) 1.814(5)
P(1) C(21) 1.803(6)
C(3) C(4) 1.508(7)
C(11) C(12) 1.384(8)
C(11) C(16) 1.364(8)
C(12) C(13) 1.360(8)
C(13) C(14) 1.370(10)
C(14) C(15) 1.344(9)
C(15) C(16) 1.393(8)
C(21) C(22) 1.376(9)
C(21) C(26) 1.397(9)
C(22) C(23) 1.370(10)
C(23) C(24) 1.340(10)
C(24) C(25) 1.360(10)
C(25) C(26) 1.380(10)
_cod_database_code 2000698