#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200074.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_2200074
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o30
_journal_page_last  o31
_publ_section_title
;
1,4-Butylenebis(diphenylphosphine selenide)
;
_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
  'Hundal, Rajbir'
  'Lobana, Tarlok S.'
  'Turner, Peter'
_chemical_formula_moiety  'C28 H28 P2 Se2'
_chemical_formula_sum  'C28 H28 P2 Se2'
_chemical_formula_iupac  'C28 H28 P2 Se2'
_chemical_formula_weight  584.36
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.8206(7)
_cell_length_b  23.154(3)
_cell_length_c  8.7018(9)
_cell_angle_alpha  90.00
_cell_angle_beta  105.380(2)
_cell_angle_gamma  90.00
_cell_volume  1325.0(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.465
_diffrn_ambient_temperature  294(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
  Se1  .07579(3)  .066872(10)  .75371(3)  .05699(10) Uani d . 1 . . Se
  P1  .38395(6)  .088362(18)  .78555(5)  .03200(10) Uani d . 1 . . P
  C1  .4317(3)  .02035(7)  .53219(19)  .0367(3) Uani d . 1 . . C
  H1A  .4119  .0559  .4711  .044 Uiso calc R 1 . . H
  H1B  .2997  .0025  .5194  .044 Uiso calc R 1 . . H
  C2  .5248(2)  .03422(7)  .70804(19)  .0344(3) Uani d . 1 . . C
  H2A  .6630  .0478  .7218  .041 Uiso calc R 1 . . H
  H2B  .5311  -.0009  .7698  .041 Uiso calc R 1 . . H
  C3  .4174(3)  .15610(7)  .68845(18)  .0346(3) Uani d . 1 . . C
  C4  .2511(3)  .19048(10)  .6194(3)  .0596(5) Uani d . 1 . . C
  H4  .1211  .1785  .6198  .071 Uiso calc R 1 . . H
  C5  .2781(4)  .24283(12)  .5495(3)  .0764(8) Uani d . 1 . . C
  H5  .1657  .2657  .5034  .092 Uiso calc R 1 . . H
  C6  .4668(4)  .26094(10)  .5478(3)  .0654(6) Uani d . 1 . . C
  H6  .4833  .2961  .5010  .078 Uiso calc R 1 . . H
  C7  .6340(4)  .22726(9)  .6155(3)  .0556(5) Uani d . 1 . . C
  H7  .7632  .2396  .6139  .067 Uiso calc R 1 . . H
  C8  .6094(3)  .17481(8)  .6861(2)  .0441(4) Uani d . 1 . . C
  H8  .7225  .1522  .7319  .053 Uiso calc R 1 . . H
  C9  .5208(3)  .09950(7)  .99290(19)  .0370(3) Uani d . 1 . . C
  C10  .4178(4)  .12622(9) 1.0923(2)  .0537(5) Uani d . 1 . . C
  H10  .2815  .1361 1.0528  .064 Uiso calc R 1 . . H
  C11  .5170(5)  .13810(11) 1.2489(3)  .0673(6) Uani d . 1 . . C
  H11  .4480  .1563 1.3143  .081 Uiso calc R 1 . . H
  C12  .7179(4)  .12315(11) 1.3083(2)  .0656(6) Uani d . 1 . . C
  H12  .7848  .1316 1.4136  .079 Uiso calc R 1 . . H
  C13  .8205(4)  .09569(11) 1.2129(3)  .0622(6) Uani d . 1 . . C
  H13  .9555  .0848 1.2545  .075 Uiso calc R 1 . . H
  C14  .7225(3)  .08415(9) 1.0540(2)  .0493(4) Uani d . 1 . . C
  H14  .7926  .0661  .9891  .059 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
  Se1  .03160(12)  .06429(16)  .07864(18)  -.00125(8)  .02085(10)  -.00268(10)
  P1  .0290(2)  .0349(2)  .0334(2)  .00300(15)  .01066(15)  -.00370(16)
  C1  .0355(8)  .0390(8)  .0359(8)  .0025(7)  .0101(6)  -.0074(7)
  C2  .0320(7)  .0349(8)  .0366(8)  .0037(6)  .0096(6)  -.0056(6)
  C3  .0395(9)  .0350(7)  .0297(7)  .0038(6)  .0100(6)  -.0036(6)
  C4  .0469(11)  .0609(12)  .0718(14)  .0138(10)  .0173(10)  .0199(11)
  C5  .0756(17)  .0654(15)  .0892(18)  .0292(13)  .0238(14)  .0338(14)
  C6  .0874(18)  .0433(11)  .0666(14)  .0038(11)  .0226(13)  .0134(10)
  C7  .0620(13)  .0463(10)  .0581(12)  -.0110(9)  .0152(10)  .0003(9)
  C8  .0437(10)  .0398(9)  .0467(10)  -.0006(7)  .0082(8)  .0000(7)
  C9  .0469(9)  .0351(8)  .0307(7)  .0024(7)  .0129(7)  -.0006(6)
  C10  .0656(13)  .0570(11)  .0416(10)  .0154(10)  .0197(9)  -.0058(9)
  C11  .100(2)  .0645(14)  .0425(11)  .0111(13)  .0283(12)  -.0102(9)
  C12  .0934(19)  .0648(13)  .0335(10)  -.0023(13)  .0082(10)  -.0066(9)
  C13  .0617(13)  .0720(14)  .0440(11)  .0025(11)  -.0020(9)  -.0014(10)
  C14  .0485(11)  .0595(11)  .0384(9)  .0059(9)  .0090(8)  -.0045(8)
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
  Se1 P1 . 2.1055(5) ?
  P1 C2 . 1.8149(16) ?
  P1 C9 . 1.8166(17) ?
  P1 C3 . 1.8244(17) ?
  C1 C2 . 1.527(2) ?
  C1 C1 3_656 1.532(3) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 C8 . 1.385(3) ?
  C3 C4 . 1.386(3) ?
  C4 C5 . 1.390(3) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.358(4) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.378(3) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.391(3) ?
  C7 H7 .  .9300 ?
  C8 H8 .  .9300 ?
  C9 C14 . 1.383(3) ?
  C9 C10 . 1.396(2) ?
  C10 C11 . 1.379(3) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.374(4) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.375(3) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.393(3) ?
  C13 H13 .  .9300 ?
  C14 H14 .  .9300 ?
_cod_database_code 2200074