#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012839.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_2012839
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m413
_journal_page_last  m417
_publ_section_title
;
(4-Nitrophenylsulfanylmethyl)triphenylstannane and
(4-nitrophenylsulfonylmethyl)triphenylstannane: R~2~^2^(X) rings (X is
10, 18 or 24) and C-H...\p interactions
;
loop_
_publ_author_name
  'Skakle, Janet M. S.'
  'Wardell, James L.'
  'Wardell, Solange M. S. V.'
_chemical_formula_moiety  'C25 H21 N O2 S Sn'
_chemical_formula_sum  'C25 H21 N O2 S Sn'
_chemical_formula_iupac  '[Sn (C6 H5)3 (C7 H6 N O2 S)]'
_chemical_formula_weight  518.18
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.64420(10)
_cell_length_b  10.3070(2)
_cell_length_c  17.2597(4)
_cell_angle_alpha  100.3385(8)
_cell_angle_beta  98.6403(9)
_cell_angle_gamma  103.6969(16)
_cell_volume  1106.51(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.555
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sn1 0.53277(2) 0.721867(15) 0.286014(9) 0.02319(7) Uani d . 1 . . Sn
  N1 1.4532(3) 0.7214(2) -0.03471(13) 0.0299(5) Uani d . 1 . . N
  O1 1.5414(3) 0.81168(19) -0.06564(12) 0.0400(5) Uani d . 1 . . O
  O2 1.4945(4) 0.6110(2) -0.03954(14) 0.0493(6) Uani d . 1 . . O
  C1 0.9971(4) 0.7958(2) 0.10086(14) 0.0235(5) Uani d . 1 . . C
  C2 1.0489(4) 0.6710(2) 0.09232(15) 0.0250(5) Uani d . 1 . . C
  H2 0.9807 0.6022 0.1169 0.030 Uiso calc R 1 . . H
  C3 1.1991(4) 0.6474(2) 0.04825(14) 0.0250(5) Uani d . 1 . . C
  H3 1.2368 0.5634 0.0433 0.030 Uiso calc R 1 . . H
  C4 1.2935(4) 0.7470(2) 0.01147(14) 0.0239(5) Uani d . 1 . . C
  C5 1.2417(4) 0.8704(3) 0.01735(15) 0.0272(5) Uani d . 1 . . C
  H5 1.3066 0.9372 -0.0092 0.033 Uiso calc R 1 . . H
  C6 1.0955(4) 0.8945(2) 0.06216(15) 0.0281(5) Uani d . 1 . . C
  H6 1.0601 0.9793 0.0671 0.034 Uiso calc R 1 . . H
  S1 0.82112(11) 0.84236(7) 0.15992(4) 0.03428(16) Uani d . 1 . . S
  C7 0.7117(4) 0.6909(3) 0.19205(16) 0.0307(6) Uani d . 1 . . C
  H1A 0.8280 0.6528 0.2119 0.037 Uiso calc R 1 . . H
  H1B 0.6178 0.6221 0.1451 0.037 Uiso calc R 1 . . H
  C11 0.4586(3) 0.9146(2) 0.30288(14) 0.0228(5) Uani d . 1 . . C
  C12 0.4451(4) 0.9868(3) 0.24234(15) 0.0286(5) Uani d . 1 . . C
  H12 0.4713 0.9508 0.1913 0.034 Uiso calc R 1 . . H
  C13 0.3939(4) 1.1108(3) 0.25563(16) 0.0331(6) Uani d . 1 . . C
  H13 0.3839 1.1586 0.2136 0.040 Uiso calc R 1 . . H
  C14 0.3575(4) 1.1648(3) 0.32964(17) 0.0334(6) Uani d . 1 . . C
  H14 0.3226 1.2497 0.3386 0.040 Uiso calc R 1 . . H
  C15 0.3720(4) 1.0956(3) 0.39042(16) 0.0349(6) Uani d . 1 . . C
  H15 0.3477 1.1329 0.4415 0.042 Uiso calc R 1 . . H
  C16 0.4220(4) 0.9711(3) 0.37726(15) 0.0299(6) Uani d . 1 . . C
  H16 0.4314 0.9238 0.4196 0.036 Uiso calc R 1 . . H
  C21 0.7299(4) 0.7186(2) 0.39528(14) 0.0245(5) Uani d . 1 . . C
  C22 0.9143(4) 0.8229(3) 0.42788(16) 0.0315(6) Uani d . 1 . . C
  H22 0.9483 0.8974 0.4024 0.038 Uiso calc R 1 . . H
  C23 1.0497(4) 0.8210(3) 0.49659(17) 0.0384(7) Uani d . 1 . . C
  H23 1.1751 0.8935 0.5179 0.046 Uiso calc R 1 . . H
  C24 1.0018(5) 0.7129(3) 0.53421(16) 0.0407(7) Uani d . 1 . . C
  H24 1.0948 0.7111 0.5813 0.049 Uiso calc R 1 . . H
  C25 0.8199(5) 0.6083(3) 0.50353(17) 0.0392(7) Uani d . 1 . . C
  H25 0.7870 0.5345 0.5296 0.047 Uiso calc R 1 . . H
  C26 0.6843(4) 0.6102(3) 0.43459(16) 0.0326(6) Uani d . 1 . . C
  H26 0.5591 0.5373 0.4137 0.039 Uiso calc R 1 . . H
  C31 0.2639(4) 0.5467(2) 0.25865(14) 0.0230(5) Uani d . 1 . . C
  C32 0.0969(4) 0.5401(3) 0.29973(15) 0.0283(5) Uani d . 1 . . C
  H32 0.1020 0.6149 0.3419 0.034 Uiso calc R 1 . . H
  C33 -0.0751(4) 0.4263(3) 0.27971(17) 0.0354(6) Uani d . 1 . . C
  H33 -0.1880 0.4238 0.3078 0.042 Uiso calc R 1 . . H
  C34 -0.0848(4) 0.3153(3) 0.21886(17) 0.0364(6) Uani d . 1 . . C
  H34 -0.2034 0.2370 0.2053 0.044 Uiso calc R 1 . . H
  C35 0.0798(4) 0.3200(3) 0.17842(16) 0.0337(6) Uani d . 1 . . C
  H35 0.0746 0.2445 0.1368 0.040 Uiso calc R 1 . . H
  C36 0.2524(4) 0.4341(2) 0.19803(15) 0.0269(5) Uani d . 1 . . C
  H36 0.3648 0.4358 0.1698 0.032 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Sn1 0.02658(11) 0.02348(11) 0.02110(11) 0.00822(7) 0.00777(7) 0.00462(7)
  N1 0.0367(12) 0.0279(12) 0.0257(11) 0.0074(9) 0.0131(9) 0.0037(9)
  O1 0.0494(12) 0.0351(11) 0.0420(12) 0.0088(9) 0.0288(9) 0.0124(9)
  O2 0.0690(15) 0.0367(12) 0.0617(15) 0.0283(11) 0.0435(12) 0.0170(11)
  C1 0.0213(11) 0.0256(13) 0.0242(12) 0.0066(9) 0.0064(9) 0.0050(10)
  C2 0.0276(12) 0.0237(13) 0.0265(13) 0.0074(10) 0.0094(10) 0.0083(10)
  C3 0.0289(12) 0.0223(12) 0.0234(13) 0.0073(10) 0.0059(10) 0.0033(10)
  C4 0.0229(11) 0.0255(13) 0.0222(12) 0.0055(10) 0.0072(9) 0.0017(10)
  C5 0.0323(13) 0.0247(13) 0.0251(13) 0.0050(10) 0.0095(10) 0.0078(10)
  C6 0.0317(13) 0.0228(13) 0.0332(14) 0.0100(10) 0.0106(11) 0.0080(11)
  S1 0.0373(4) 0.0279(3) 0.0474(4) 0.0140(3) 0.0249(3) 0.0128(3)
  C7 0.0385(14) 0.0288(14) 0.0305(14) 0.0124(11) 0.0163(11) 0.0087(11)
  C11 0.0212(11) 0.0241(12) 0.0216(12) 0.0051(9) 0.0054(9) 0.0023(10)
  C12 0.0335(13) 0.0336(14) 0.0235(13) 0.0153(11) 0.0093(10) 0.0071(11)
  C13 0.0346(14) 0.0369(15) 0.0369(15) 0.0169(12) 0.0133(12) 0.0165(12)
  C14 0.0375(15) 0.0266(14) 0.0400(16) 0.0144(11) 0.0119(12) 0.0065(12)
  C15 0.0426(16) 0.0369(15) 0.0271(14) 0.0179(12) 0.0101(12) -0.0004(12)
  C16 0.0354(14) 0.0319(14) 0.0242(13) 0.0116(11) 0.0074(11) 0.0067(11)
  C21 0.0279(12) 0.0270(13) 0.0207(12) 0.0116(10) 0.0079(10) 0.0028(10)
  C22 0.0360(14) 0.0285(14) 0.0306(14) 0.0089(11) 0.0083(11) 0.0066(11)
  C23 0.0323(14) 0.0437(17) 0.0328(15) 0.0085(12) 0.0003(12) 0.0001(13)
  C24 0.0444(16) 0.0574(19) 0.0265(15) 0.0272(15) 0.0043(12) 0.0093(14)
  C25 0.0523(18) 0.0466(17) 0.0344(16) 0.0290(14) 0.0154(13) 0.0228(14)
  C26 0.0366(14) 0.0309(14) 0.0352(15) 0.0120(11) 0.0137(11) 0.0106(12)
  C31 0.0262(12) 0.0229(12) 0.0217(12) 0.0087(9) 0.0043(9) 0.0071(10)
  C32 0.0337(13) 0.0306(14) 0.0249(13) 0.0136(11) 0.0102(10) 0.0073(11)
  C33 0.0301(13) 0.0406(16) 0.0408(16) 0.0113(12) 0.0139(12) 0.0149(13)
  C34 0.0314(13) 0.0295(14) 0.0448(17) 0.0039(11) 0.0003(12) 0.0110(13)
  C35 0.0387(15) 0.0271(14) 0.0330(15) 0.0105(11) 0.0021(12) 0.0030(12)
  C36 0.0318(13) 0.0278(13) 0.0244(13) 0.0114(10) 0.0094(10) 0.0068(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sn1 C11 . 2.138(2) ?
  Sn1 C21 . 2.139(2) ?
  Sn1 C31 . 2.142(2) ?
  Sn1 C7 . 2.172(2) ?
  N1 O2 . 1.223(3) ?
  N1 O1 . 1.228(3) ?
  N1 C4 . 1.464(3) ?
  C1 C2 . 1.397(3) ?
  C1 C6 . 1.403(3) ?
  C1 S1 . 1.757(2) ?
  C2 C3 . 1.382(3) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.379(3) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.385(3) ?
  C5 C6 . 1.370(3) ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  S1 C7 . 1.780(3) ?
  C7 H1A . 0.9900 ?
  C7 H1B . 0.9900 ?
  C11 C12 . 1.392(3) ?
  C11 C16 . 1.392(3) ?
  C12 C13 . 1.388(3) ?
  C12 H12 . 0.9500 ?
  C13 C14 . 1.379(4) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.375(4) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.389(4) ?
  C15 H15 . 0.9500 ?
  C16 H16 . 0.9500 ?
  C21 C22 . 1.388(4) ?
  C21 C26 . 1.405(4) ?
  C22 C23 . 1.383(4) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.385(4) ?
  C23 H23 . 0.9500 ?
  C24 C25 . 1.375(4) ?
  C24 H24 . 0.9500 ?
  C25 C26 . 1.386(4) ?
  C25 H25 . 0.9500 ?
  C26 H26 . 0.9500 ?
  C31 C36 . 1.394(3) ?
  C31 C32 . 1.399(3) ?
  C32 C33 . 1.380(4) ?
  C32 H32 . 0.9500 ?
  C33 C34 . 1.389(4) ?
  C33 H33 . 0.9500 ?
  C34 C35 . 1.379(4) ?
  C34 H34 . 0.9500 ?
  C35 C36 . 1.384(4) ?
  C35 H35 . 0.9500 ?
  C36 H36 . 0.9500 ?
_cod_database_code 2012839