#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/8/8100844.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_8100844
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year     2001
_publ_section_title
;
  Redetermination of 1,2-bis(diphenylphosphino)ethane at 173 K,
  [Ph2PCH2CH2PPh2]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
' Tiekink, E. R. T. '
_chemical_formula_sum            'C26 H24 P2'
_[local]_cod_chemical_formula_sum_orig 'C26 H24 P2 '
_chemical_formula_moiety  'C26 H24 P2 '
_chemical_formula_structural  '[Ph2 P C H2 C H2 P Ph2]'
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  13.077(4)
_cell_length_b  5.476(2)
_cell_length_c  16.137(2)
_cell_angle_alpha  90
_cell_angle_beta  110.96(2)
_cell_angle_gamma  90
_cell_volume  1079.0(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.226
_chemical_formula_weight  398.42
_diffrn_ambient_temperature  173
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_Wyckoff_symbol
_atom_site_symmetry_multiplicity
P(1) 0.09255(2) 0.21364(6) 0.43222(2) 0.02892(8) 1.0 Uani ? ? e 4
C(1) 0.05361(9) -0.0312(2) 0.49365(8) 0.0287(3) 1.0 Uani ? ? e 4
C(11) 0.21171(9) 0.0823(2) 0.41417(8) 0.0317(3) 1.0 Uani ? ? e 4
C(12) 0.2661(1) -0.1261(3) 0.4539(1) 0.0477(4) 1.0 Uani ? ? e 4
C(13) 0.3595(1) -0.2038(4) 0.4393(1) 0.0630(6) 1.0 Uani ? ? e 4
C(14) 0.3987(1) -0.0743(4) 0.3849(1) 0.0676(6) 1.0 Uani ? ? e 4
C(15) 0.3454(2) 0.1303(5) 0.3445(1) 0.0769(7) 1.0 Uani ? ? e 4
C(16) 0.2530(1) 0.2119(3) 0.3592(1) 0.0578(5) 1.0 Uani ? ? e 4
C(21) -0.01363(9) 0.1745(2) 0.32198(7) 0.0275(3) 1.0 Uani ? ? e 4
C(22) -0.0170(1) -0.0250(3) 0.26785(8) 0.0357(4) 1.0 Uani ? ? e 4
C(23) -0.0985(1) -0.0466(3) 0.18474(9) 0.0423(4) 1.0 Uani ? ? e 4
C(24) -0.1781(1) 0.1308(3) 0.15575(9) 0.0470(4) 1.0 Uani ? ? e 4
C(25) -0.1774(1) 0.3271(3) 0.2093(1) 0.0520(5) 1.0 Uani ? ? e 4
C(26) -0.0949(1) 0.3488(3) 0.29203(9) 0.0413(4) 1.0 Uani ? ? e 4
H(1) 0.1139(9) -0.045(2) 0.5520(8) 0.034(3) 1.0 Uiso ? ? e 4
H(2) 0.0483(9) -0.184(2) 0.4649(7) 0.029(3) 1.0 Uiso ? ? e 4
H(12) 0.239(1) -0.219(3) 0.493(1) 0.067(5) 1.0 Uiso ? ? e 4
H(13) 0.396(1) -0.355(3) 0.472(1) 0.093(6) 1.0 Uiso ? ? e 4
H(14) 0.463(1) -0.122(3) 0.377(1) 0.078(6) 1.0 Uiso ? ? e 4
H(15) 0.370(1) 0.225(3) 0.305(1) 0.103(7) 1.0 Uiso ? ? e 4
H(16) 0.214(1) 0.358(3) 0.329(1) 0.072(5) 1.0 Uiso ? ? e 4
H(22) 0.037(1) -0.149(2) 0.2891(8) 0.040(4) 1.0 Uiso ? ? e 4
H(23) -0.100(1) -0.191(3) 0.1469(9) 0.056(4) 1.0 Uiso ? ? e 4
H(24) -0.236(1) 0.121(3) 0.0996(9) 0.057(4) 1.0 Uiso ? ? e 4
H(25) -0.235(1) 0.453(3) 0.1892(9) 0.066(5) 1.0 Uiso ? ? e 4
H(26) -0.094(1) 0.490(2) 0.3280(8) 0.044(4) 1.0 Uiso ? ? e 4
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
 P(1)  0.0279(2)  0.0342(2)  0.0235(1)  -0.0037(1)  0.0077(1)  -0.0010(1)
 C(1)  0.0281(6)  0.0351(7)  0.0221(6)  0.0004(6)  0.0081(5)  0.0012(5)
 C(11)  0.0250(6)  0.0443(8)  0.0249(6)  -0.0071(6)  0.0078(5)  -0.0057(6)
 C(12)  0.0369(8)  0.061(1)  0.0483(9)  0.0072(7)  0.0192(7)  0.0049(8)
 C(13)  0.0389(9)  0.081(1)  0.068(1)  0.0137(9)  0.0185(8)  -0.004(1)
 C(14)  0.0350(9)  0.106(2)  0.069(1)  -0.006(1)  0.0263(9)  -0.029(1)
 C(15)  0.061(1)  0.110(2)  0.080(1)  -0.016(1)  0.050(1)  0.002(1)
 C(16)  0.0496(9)  0.070(1)  0.064(1)  -0.0042(9)  0.0322(8)  0.013(1)
 C(21)  0.0269(6)  0.0324(7)  0.0224(5)  -0.0029(5)  0.0078(5)  0.0041(5)
 C(22)  0.0318(7)  0.0427(8)  0.0299(7)  0.0036(6)  0.0078(5)  -0.0020(6)
 C(23)  0.0419(8)  0.0531(9)  0.0289(7)  -0.0025(7)  0.0088(6)  -0.0060(7)
 C(24)  0.0413(8)  0.060(1)  0.0284(7)  -0.0053(8)  -0.0015(6)  0.0077(7)
 C(25)  0.0472(9)  0.046(1)  0.0463(9)  0.0102(8)  -0.0037(7)  0.0096(8)
 C(26)  0.0435(8)  0.0332(8)  0.0392(8)  0.0036(6)  0.0051(6)  0.0012(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 P(1) C(1) 1.844(2) . . ?
 P(1) C(11) 1.832(2) . . ?
 P(1) C(21) 1.836(2) . . ?
 C(1) C(1) 1.526(4) . . ?
 C(1) H(1) 0.99(2) . . no
 C(1) H(2) 0.95(2) . . no
 C(11) C(12) 1.376(3) . . ?
 C(11) C(16) 1.388(3) . . ?
 C(12) C(13) 1.391(3) . . ?
 C(12) H(12) 0.96(2) . . no
 C(13) C(14) 1.364(4) . . ?
 C(13) H(13) 1.01(3) . . no
 C(14) C(15) 1.357(4) . . ?
 C(14) H(14) 0.93(2) . . no
 C(15) C(16) 1.386(4) . . ?
 C(15) H(15) 0.96(3) . . no
 C(16) H(16) 0.98(2) . . no
 C(21) C(22) 1.390(3) . . ?
 C(21) C(26) 1.381(3) . . ?
 C(22) C(23) 1.388(2) . . ?
 C(22) H(22) 0.95(2) . . no
 C(23) C(24) 1.379(3) . . ?
 C(23) H(23) 0.99(2) . . no
 C(24) C(25) 1.377(3) . . ?
 C(24) H(24) 0.95(2) . . no
 C(25) C(26) 1.389(3) . . ?
 C(25) H(25) 0.99(2) . . no
 C(26) H(26) 0.96(2) . . no