#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008893.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_2008893
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1427
_journal_page_last  1429
_publ_section_title
;
Tri-n-butyl(N-maleoyl-\b-alaninato)tin
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Parvez, Masood'
  'Ali, Saqib'
  'Bhatti, Moazzam Hussain'
  'Khokhar, Muhammad Nawaz'
  'Mazhar, Muhammad'
  'Qureshi, Sajid Iqbal'
_chemical_name_common  'Tri-n-Butyltin N-maleoyl-\b-alaninate'
_chemical_formula_moiety  'C19 H33 N O4 Sn'
_chemical_formula_sum  'C19 H33 N O4 Sn'
_chemical_formula_iupac  '[Sn (C4 H9)3 (C7 H6 N O4)]'
_chemical_formula_weight  458.15
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  10.574(3)
_cell_length_b  16.812(2)
_cell_length_c  12.882(2)
_cell_angle_alpha  90.00
_cell_angle_beta  102.15(2)
_cell_angle_gamma  90.00
_cell_volume  2238.6(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  170.0(10)
_exptl_crystal_density_diffrn  1.359
_diffrn_ambient_temperature  170.0(10)
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 0.73434(5) 0.20625(3) 0.60912(4) 0.03863(17) Uani d . 1 . . Sn
  O1 0.5728(4) 0.1219(3) 0.6063(4) 0.0430(12) Uani d . 1 . . O
  O2 0.4303(5) 0.2180(3) 0.6128(4) 0.0452(13) Uani d . 1 . . O
  O3 0.6703(5) -0.0662(3) 0.6408(4) 0.0547(14) Uani d . 1 . . O
  O4 0.4012(6) 0.0121(5) 0.8533(5) 0.080(2) Uani d . 1 . . O
  N1 0.5099(6) -0.0206(4) 0.7228(5) 0.0407(15) Uani d . 1 . . N
  C1 0.6327(8) -0.0509(4) 0.7193(6) 0.0441(18) Uani d . 1 . . C
  C2 0.7006(9) -0.0593(5) 0.8336(7) 0.062(2) Uani d . 1 . . C
  H2 0.7866 -0.0779 0.8574 0.092 Uiso calc R 1 . . H
  C3 0.6233(9) -0.0372(7) 0.8953(7) 0.072(3) Uani d . 1 . . C
  H3 0.6436 -0.0376 0.9708 0.108 Uiso calc R 1 . . H
  C4 0.4968(9) -0.0111(6) 0.8269(6) 0.059(2) Uani d . 1 . . C
  C5 0.4084(7) -0.0035(4) 0.6300(6) 0.0427(18) Uani d . 1 . . C
  H5A 0.3370 -0.0373 0.6317 0.064 Uiso calc R 1 . . H
  H5B 0.4397 -0.0165 0.5682 0.064 Uiso calc R 1 . . H
  C6 0.3596(7) 0.0831(4) 0.6197(6) 0.0397(17) Uani d . 1 . . C
  H6A 0.2923 0.0870 0.5581 0.059 Uiso calc R 1 . . H
  H6B 0.3232 0.0951 0.6793 0.059 Uiso calc R 1 . . H
  C7 0.4612(7) 0.1454(4) 0.6124(6) 0.0388(17) Uani d . 1 . . C
  C8 0.7442(9) 0.2508(6) 0.7667(7) 0.063(2) Uani d . 1 . . C
  H8A 0.8328 0.2553 0.8006 0.094 Uiso calc R 1 . . H
  H8B 0.7088 0.3030 0.7610 0.094 Uiso calc R 1 . . H
  C9 0.6753(8) 0.2020(6) 0.8391(6) 0.062(2) Uani d . 1 . . C
  H9A 0.7082 0.1493 0.8436 0.092 Uiso calc R 1 . . H
  H9B 0.5858 0.1995 0.8075 0.092 Uiso calc R 1 . . H
  C10 0.6912(15) 0.2358(10) 0.9521(8) 0.127(6) Uani d . 1 . . C
  H10A 0.7805 0.2364 0.9848 0.191 Uiso calc R 1 . . H
  H10B 0.6613 0.2892 0.9477 0.191 Uiso calc R 1 . . H
  C11 0.6209(14) 0.1904(11) 1.0196(9) 0.144(7) Uani d . 1 . . C
  H11A 0.6338 0.2145 1.0877 0.216 Uiso calc R 1 . . H
  H11B 0.6523 0.1374 1.0266 0.216 Uiso calc R 1 . . H
  H11C 0.5312 0.1902 0.9880 0.216 Uiso calc R 1 . . H
  C12 0.8562(8) 0.1059(5) 0.5981(7) 0.062(2) Uani d D 1 . . C
  H12A 0.8061 0.0618 0.5670 0.092 Uiso calc R 1 A 1 H
  H12B 0.9174 0.1186 0.5562 0.092 Uiso calc R 1 A 1 H
  C13 0.9258(12) 0.0866(7) 0.7142(10) 0.068(4) Uani d PD 0.660(11) B 1 C
  H13A 0.9745 0.1317 0.7436 0.102 Uiso calc PR 0.660(11) B 1 H
  H13B 0.8625 0.0767 0.7551 0.102 Uiso calc PR 0.660(11) B 1 H
  C14 1.0167(14) 0.0144(8) 0.7230(12) 0.083(5) Uani d PD 0.660(11) B 1 C
  H14A 0.9678 -0.0308 0.6941 0.124 Uiso calc PR 0.660(11) B 1 H
  H14B 1.0794 0.0241 0.6814 0.124 Uiso calc PR 0.660(11) B 1 H
  C15 1.0865(19) -0.0045(13) 0.8367(12) 0.108(6) Uiso d PD 0.660(11) B 1 C
  H15A 1.1385 -0.0506 0.8367 0.162 Uiso calc PR 0.660(11) B 1 H
  H15B 1.0246 -0.0139 0.8791 0.162 Uiso calc PR 0.660(11) B 1 H
  H15C 1.1398 0.0392 0.8648 0.162 Uiso calc PR 0.660(11) B 1 H
  C13' 0.9894(15) 0.0877(16) 0.6679(19) 0.068(4) Uani d PD 0.340(11) B 2 C
  H13C 1.0401 0.1346 0.6830 0.102 Uiso calc PR 0.340(11) B 2 H
  H13D 1.0351 0.0498 0.6353 0.102 Uiso calc PR 0.340(11) B 2 H
  C14' 0.953(3) 0.054(2) 0.768(2) 0.083(5) Uani d PD 0.340(11) B 2 C
  H14C 0.9124 0.0039 0.7511 0.124 Uiso calc PR 0.340(11) B 2 H
  H14D 0.8914 0.0884 0.7885 0.124 Uiso calc PR 0.340(11) B 2 H
  C15' 1.065(3) 0.042(3) 0.866(3) 0.108(6) Uiso d PD 0.340(11) B 2 C
  H15D 1.0309 0.0271 0.9255 0.162 Uiso calc PR 0.340(11) B 2 H
  H15E 1.1119 0.0905 0.8810 0.162 Uiso calc PR 0.340(11) B 2 H
  H15F 1.1215 0.0017 0.8510 0.162 Uiso calc PR 0.340(11) B 2 H
  C16 0.6444(8) 0.2726(5) 0.4711(6) 0.048(2) Uani d . 1 . . C
  H16A 0.5918 0.3125 0.4926 0.072 Uiso calc R 1 . . H
  H16B 0.7105 0.2989 0.4445 0.072 Uiso calc R 1 . . H
  C17 0.5623(11) 0.2266(5) 0.3810(7) 0.074(3) Uani d . 1 . . C
  H17A 0.4957 0.2003 0.4069 0.110 Uiso calc R 1 . . H
  H17B 0.6145 0.1868 0.3586 0.110 Uiso calc R 1 . . H
  C18 0.4999(13) 0.2765(8) 0.2842(9) 0.108(5) Uani d D 1 . . C
  H18A 0.5591 0.3159 0.2712 0.162 Uiso calc R 1 C 1 H
  H18B 0.4787 0.2435 0.2232 0.162 Uiso calc R 1 C 1 H
  C19 0.378(2) 0.3160(16) 0.305(2) 0.161(9) Uiso d PD 0.644(18) D 1 C
  H19A 0.3403 0.3475 0.2449 0.242 Uiso calc PR 0.644(18) D 1 H
  H19B 0.4000 0.3490 0.3657 0.242 Uiso calc PR 0.644(18) D 1 H
  H19C 0.3187 0.2764 0.3159 0.242 Uiso calc PR 0.644(18) D 1 H
  C19' 0.373(3) 0.254(3) 0.210(3) 0.161(9) Uiso d PD 0.356(18) D 2 C
  H19D 0.3517 0.2924 0.1551 0.242 Uiso calc PR 0.356(18) D 2 H
  H19E 0.3060 0.2516 0.2489 0.242 Uiso calc PR 0.356(18) D 2 H
  H19F 0.3818 0.2032 0.1794 0.242 Uiso calc PR 0.356(18) D 2 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 0.0363(3) 0.0362(3) 0.0461(3) -0.0020(3) 0.01508(19) 0.0011(3)
  O1 0.034(3) 0.038(3) 0.063(3) 0.002(2) 0.023(2) 0.002(2)
  O2 0.039(3) 0.038(3) 0.062(3) 0.001(2) 0.019(2) -0.001(2)
  O3 0.058(3) 0.054(4) 0.058(4) 0.009(3) 0.024(3) -0.008(3)
  O4 0.066(4) 0.129(6) 0.053(4) 0.022(4) 0.033(3) 0.010(4)
  N1 0.043(4) 0.042(4) 0.040(3) 0.006(3) 0.016(3) 0.007(3)
  C1 0.052(5) 0.033(4) 0.049(5) 0.000(4) 0.014(4) -0.002(3)
  C2 0.053(5) 0.067(6) 0.064(6) 0.004(5) 0.010(4) 0.007(5)
  C3 0.057(5) 0.117(9) 0.040(5) 0.011(6) 0.008(4) 0.015(5)
  C4 0.055(5) 0.083(7) 0.044(5) 0.010(5) 0.025(4) 0.009(4)
  C5 0.052(5) 0.034(4) 0.047(4) -0.008(3) 0.019(4) 0.002(3)
  C6 0.033(4) 0.037(4) 0.051(4) -0.003(3) 0.015(3) 0.003(3)
  C7 0.042(4) 0.037(4) 0.039(4) 0.007(3) 0.013(3) 0.007(3)
  C8 0.074(6) 0.067(6) 0.054(5) -0.027(5) 0.028(5) -0.002(5)
  C9 0.061(5) 0.077(6) 0.052(5) -0.012(5) 0.024(4) 0.002(5)
  C10 0.159(13) 0.184(15) 0.051(6) -0.056(11) 0.049(8) -0.006(8)
  C11 0.147(13) 0.232(19) 0.065(8) -0.027(13) 0.046(8) 0.008(10)
  C12 0.042(5) 0.038(5) 0.107(7) -0.004(4) 0.020(5) 0.000(5)
  C13 0.038(8) 0.038(6) 0.123(14) 0.012(6) 0.006(7) 0.003(7)
  C14 0.056(9) 0.069(11) 0.115(13) 0.016(7) -0.003(8) 0.025(9)
  C13' 0.038(8) 0.038(6) 0.123(14) 0.012(6) 0.006(7) 0.003(7)
  C14' 0.056(9) 0.069(11) 0.115(13) 0.016(7) -0.003(8) 0.025(9)
  C16 0.051(5) 0.046(5) 0.050(5) -0.001(4) 0.018(4) 0.004(3)
  C17 0.094(7) 0.056(6) 0.063(6) -0.013(5) 0.000(5) 0.014(5)
  C18 0.123(11) 0.110(11) 0.074(7) -0.020(8) -0.017(7) 0.027(7)
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 C8 . 2.145(8) y
  Sn1 C12 . 2.146(8) y
  Sn1 C16 . 2.144(7) y
  Sn1 O1 . 2.215(5) y
  Sn1 O2 4_665 2.424(5) y
  O1 C7 . 1.262(8) y
  O2 C7 . 1.263(8) y
  O2 Sn1 4_565 2.424(5) n
  O3 C1 . 1.190(8) y
  O4 C4 . 1.197(10) y
  N1 C4 . 1.387(9) y
  N1 C1 . 1.404(9) y
  N1 C5 . 1.457(9) y
  C1 C2 . 1.503(11) n
  C2 C3 . 1.309(12) n
  C3 C4 . 1.503(12) n
  C5 C6 . 1.540(10) n
  C6 C7 . 1.518(10) n
  C8 C9 . 1.536(11) n
  C9 C10 . 1.539(13) n
  C10 C11 . 1.470(16) n
  C12 C13' . 1.533(10) n
  C12 C13 . 1.555(9) n
  C13 C14 . 1.537(9) n
  C14 C15 . 1.528(9) n
  C13' C14' . 1.534(10) n
  C14' C15' . 1.545(10) n
  C16 C17 . 1.508(11) n
  C17 C18 . 1.533(13) n
  C18 C19 . 1.518(10) n
  C18 C19' . 1.524(10) n
_cod_database_code 2008893