#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200424.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_2200424
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o858
_journal_page_last  o859
_publ_section_title
;
N-Benzylidene-3-(diphenylphosphino)-1-propanamine
;
loop_
_publ_author_name
  'Xie Tong'
  'Li Yi-Zhi'
  'Li Bang-Jing'
  'Shi Ling '
  ' Wang Liu-Fang'
  'Gao Shi-Yang'
  "Liang Yong-Min"
_chemical_formula_moiety  'C22 H22 N P'
_chemical_formula_sum  'C22 H22 N P'
_chemical_formula_structural  'C22 H22 N P'
_chemical_formula_weight  331.38
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.768(2)
_cell_length_b  17.702(3)
_cell_length_c  17.823(4)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  1819.8(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.209
_diffrn_ambient_temperature  293(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
  P1 1.24508(8) 1.32205(3) 1.15104(2)  .05096(14) Uani d . 1 . . P
  N1 1.7355(3) 1.47800(8) 1.00822(8)  .0599(4) Uani d . 1 . . N
  C1 1.5757(3) 1.20181(11) 1.14927(11)  .0548(4) Uani d . 1 . . C
  H1B 1.6708 1.2320 1.1196  .080 Uiso calc R 1 . . H
  C2 1.6446(4) 1.12841(11) 1.16820(13)  .0636(5) Uani d . 1 . . C
  H2A 1.7849 1.1097 1.1504  .080 Uiso calc R 1 . . H
  C3 1.5090(4) 1.08447(12) 1.21209(12)  .0681(6) Uani d . 1 . . C
  H3A 1.5567 1.0358 1.2243  .080 Uiso calc R 1 . . H
  C4 1.2995(5) 1.11147(12) 1.23889(12)  .0733(7) Uani d . 1 . . C
  H4A 1.2074 1.0817 1.2699  .080 Uiso calc R 1 . . H
  C5 1.2299(4) 1.18282(10) 1.21900(11)  .0599(5) Uani d . 1 . . C
  H5A 1.0871 1.2004 1.2357  .080 Uiso calc R 1 . . H
  C6 1.3654(3) 1.22925(10) 1.17491(10)  .0485(4) Uani d . 1 . . C
  C7 1.2363(3) 1.36542(9) 1.24433(9)  .0478(4) Uani d . 1 . . C
  C8 1.0424(3) 1.40853(11) 1.26416(11)  .0559(4) Uani d . 1 . . C
  H8A  .9231 1.4151 1.2297  .080 Uiso calc R 1 . . H
  C9 1.0257(4) 1.44138(11) 1.33414(12)  .0625(5) Uani d . 1 . . C
  H9A  .8958 1.4699 1.3466  .080 Uiso calc R 1 . . H
  C10 1.2000(4) 1.43205(11) 1.38502(11)  .0618(5) Uani d . 1 . . C
  H10A 1.1881 1.4540 1.4323  .080 Uiso calc R 1 . . H
  C11 1.3925(4) 1.39049(12) 1.36691(11)  .0615(5) Uani d . 1 . . C
  H11A 1.5121 1.3851 1.4015  .080 Uiso calc R 1 . . H
  C12 1.4084(3) 1.35677(10) 1.29746(10)  .0523(4) Uani d . 1 . . C
  H12A 1.5378 1.3276 1.2861  .080 Uiso calc R 1 . . H
  C13 1.4922(3) 1.37201(11) 1.10900(10)  .0535(4) Uani d . 1 . . C
  H13A 1.4800 1.4254 1.1207  .080 Uiso calc R 1 . . H
  H13B 1.6345 1.3534 1.1313  .080 Uiso calc R 1 . . H
  C14 1.5060(4) 1.36233(11) 1.02373(10)  .0585(5) Uani d . 1 . . C
  H14A 1.5035 1.3089 1.0117  .080 Uiso calc R 1 . . H
  H14B 1.3708 1.3854 1.0009  .080 Uiso calc R 1 . . H
  C15 1.7235(4) 1.39761(10)  .99062(10)  .0608(5) Uani d . 1 . . C
  H15A 1.8592 1.3723 1.0106  .080 Uiso calc R 1 . . H
  H15B 1.7232 1.3909  .9366  .080 Uiso calc R 1 . . H
  C16 1.9109(4) 1.50074(11) 1.04326(10)  .0576(5) Uani d . 1 . . C
  H16A 2.0226 1.4654 1.0567  .080 Uiso calc R 1 . . H
  C17 1.9500(4) 1.57962(12) 1.06419(10)  .0563(4) Uani d . 1 . . C
  C18 1.7897(4) 1.63596(12) 1.04701(10)  .0615(5) Uani d . 1 . . C
  H18A 1.6529 1.6238 1.0222  .080 Uiso calc R 1 . . H
  C19 1.8353(4) 1.71011(12) 1.06708(12)  .0685(6) Uani d . 1 . . C
  H19A 1.7289 1.7478 1.0554  .080 Uiso calc R 1 . . H
  C20 2.0387(4) 1.72848(13) 1.10443(13)  .0706(6) Uani d . 1 . . C
  H20A 2.0682 1.7783 1.1178  .080 Uiso calc R 1 . . H
  C21 2.1958(4) 1.67328(14) 1.12158(14)  .0760(6) Uani d . 1 . . C
  H21A 2.3315 1.6853 1.1471  .080 Uiso calc R 1 . . H
  C22 2.1516(4) 1.59971(14) 1.10068(13)  .0680(5) Uani d . 1 . . C
  H22A 2.2607 1.5626 1.1115  .080 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
  P1  .0468(2)  .0558(3)  .0503(2)  -.0015(8)  -.0055(2)  -.0044(8)
  N1  .0671(10)  .0593(8)  .0534(8)  .0076(9)  .0020(9)  .0063(7)
  C1  .0475(9)  .0543(9)  .0627(9)  -.0016(8)  -.0059(9)  -.0041(8)
  C2  .0569(11)  .0586(10)  .0754(12)  .0104(9)  -.0015(10)  -.0075(9)
  C3  .0880(16)  .0532(10)  .0631(11)  .0031(11)  -.0043(12)  -.0044(9)
  C4  .0816(19)  .0595(11)  .0590(11)  -.0158(12)  .0159(12)  -.0075(9)
  C5  .0583(10)  .0575(10)  .0639(10)  -.0068(10)  .0111(9)  -.0140(8)
  C6  .0475(9)  .0493(8)  .0485(8)  -.0014(7)  -.0061(7)  -.0093(7)
  C7  .0481(9)  .0418(7)  .0534(8)  -.0002(8)  .0032(9)  .0007(6)
  C8  .0453(9)  .0598(10)  .0627(11)  .0045(8)  .0004(9)  -.0022(9)
  C9  .0564(11)  .0535(10)  .0778(13)  .0038(9)  .0088(10)  -.0086(9)
  C10  .0783(15)  .0522(10)  .0548(10)  -.0079(10)  .0108(10)  -.0085(8)
  C11  .0691(12)  .0624(11)  .0530(10)  -.0033(10)  -.0078(9)  -.0013(9)
  C12  .0470(10)  .0556(9)  .0544(9)  .0075(8)  -.0012(8)  .0006(8)
  C13  .0581(11)  .0554(10)  .0469(9)  -.0021(9)  -.0004(8)  .0007(7)
  C14  .0687(12)  .0598(10)  .0471(9)  .0066(9)  -.0037(9)  .0009(8)
  C15  .0685(12)  .0620(10)  .0519(9)  .0067(10)  .0070(10)  -.0065(8)
  C16  .0585(11)  .0633(11)  .0509(10)  .0095(9)  .0024(9)  .0064(8)
  C17  .0574(11)  .0632(10)  .0484(9)  .0097(9)  .0084(8)  .0074(8)
  C18  .0626(12)  .0712(11)  .0508(9)  .0092(10)  -.0004(9)  .0031(8)
  C19  .0795(14)  .0591(11)  .0670(12)  .0161(10)  .0036(11)  .0003(10)
  C20  .0810(15)  .0650(12)  .0658(12)  .0023(11)  .0172(12)  -.0024(10)
  C21  .0674(13)  .0809(14)  .0796(14)  -.0055(12)  .0045(11)  -.0025(12)
  C22  .0589(11)  .0729(13)  .0721(12)  .0056(10)  -.0021(10)  .0007(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
  P1 C7 . 1.8321(17) ?
  P1 C6 . 1.8334(19) ?
  P1 C13 . 1.837(2) ?
  N1 C16 . 1.256(3) ?
  N1 C15 . 1.459(2) ?
  C1 C6 . 1.384(3) ?
  C1 C2 . 1.400(3) ?
  C1 H1B .  .930 ?
  C2 C3 . 1.352(3) ?
  C2 H2A .  .930 ?
  C3 C4 . 1.385(3) ?
  C3 H3A .  .930 ?
  C4 C5 . 1.372(3) ?
  C4 H4A .  .930 ?
  C5 C6 . 1.380(3) ?
  C5 H5A .  .930 ?
  C7 C12 . 1.380(3) ?
  C7 C8 . 1.399(3) ?
  C8 C9 . 1.379(3) ?
  C8 H8A .  .930 ?
  C9 C10 . 1.364(3) ?
  C9 H9A .  .930 ?
  C10 C11 . 1.370(3) ?
  C10 H10A .  .930 ?
  C11 C12 . 1.377(3) ?
  C11 H11A .  .930 ?
  C12 H12A .  .930 ?
  C13 C14 . 1.532(2) ?
  C13 H13A .  .970 ?
  C13 H13B .  .970 ?
  C14 C15 . 1.521(3) ?
  C14 H14A .  .970 ?
  C14 H14B .  .970 ?
  C15 H15A .  .970 ?
  C15 H15B .  .970 ?
  C16 C17 . 1.463(3) ?
  C16 H16A .  .930 ?
  C17 C22 . 1.379(3) ?
  C17 C18 . 1.394(3) ?
  C18 C19 . 1.386(3) ?
  C18 H18A .  .930 ?
  C19 C20 . 1.388(4) ?
  C19 H19A .  .930 ?
  C20 C21 . 1.367(3) ?
  C20 H20A .  .930 ?
  C21 C22 . 1.378(3) ?
  C21 H21A .  .930 ?
  C22 H22A .  .930 ?