data_2010688
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  376
_journal_page_last  378
_publ_section_title
;
Two tetrahydrofuran solvates of HN(SePPh~2~)~2~
;
loop_
_publ_author_name
  'Pernin, Christopher G.'
  'Ibers, James A.'
_chemical_formula_moiety  'C24 H21 N P2 Se2, C4 H8 O'
_chemical_formula_sum  'C28 H29 N O P2 Se2'
_chemical_formula_weight  615.38
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 41 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+1/4'
  'y+1/2, -x+1/2, z+3/4'
  '-x+1/2, y+1/2, -z+1/4'
  'x+1/2, -y+1/2, -z+3/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  10.121(3)
_cell_length_b  10.121(3)
_cell_length_c  26.118(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2675.5(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.528
_diffrn_ambient_temperature  153(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 1.29704(2)  -.00007(2)  .990431(7)  .03009(7) Uani d . 1 . . Se
  P1 1.10989(5)  -.03353(5)  .958782(18)  .02294(11) Uani d . 1 . . P
  N1  .98426(16)  -.01574(16) 1.0000  .0239(5) Uani d S 1 . . N
  H1A  .9228  -.0772 1.0000  .029 Uiso calc SR 1 . . H
  C1 1.0855(2)  -.2004(2)  .93526(7)  .0258(4) Uani d . 1 . . C
  C2 1.1748(2)  -.2984(2)  .94727(8)  .0344(5) Uani d . 1 . . C
  H2A 1.2499  -.2785  .9677  .041 Uiso calc R 1 . . H
  C3 1.1550(3)  -.4265(2)  .92948(9)  .0439(6) Uani d . 1 . . C
  H3A 1.2157  -.4943  .9384  .053 Uiso calc R 1 . . H
  C4 1.0486(3)  -.4551(2)  .89910(9)  .0454(7) Uani d . 1 . . C
  H4A 1.0358  -.5426  .8869  .054 Uiso calc R 1 . . H
  C5  .9605(3)  -.3581(3)  .88625(9)  .0463(6) Uani d . 1 . . C
  H5A  .8868  -.3782  .8651  .056 Uiso calc R 1 . . H
  C6  .9788(2)  -.2302(2)  .90406(9)  .0363(5) Uani d . 1 . . C
  H6A  .9179  -.1628  .8948  .044 Uiso calc R 1 . . H
  C7 1.0746(2)  .06911(19)  .90346(7)  .0249(4) Uani d . 1 . . C
  C8  .9471(2)  .1036(2)  .88988(8)  .0308(5) Uani d . 1 . . C
  H8A  .8751  .0786  .9111  .037 Uiso calc R 1 . . H
  C9  .9243(2)  .1747(2)  .84521(8)  .0329(5) Uani d . 1 . . C
  H9A  .8366  .1974  .8357  .039 Uiso calc R 1 . . H
  C10 1.0286(2)  .2121(2)  .81494(9)  .0383(5) Uani d . 1 . . C
  H10A 1.0128  .2615  .7846  .046 Uiso calc R 1 . . H
  C11 1.1554(2)  .1790(2)  .82807(9)  .0384(6) Uani d . 1 . . C
  H11A 1.2271  .2059  .8071  .046 Uiso calc R 1 . . H
  C12 1.1788(2)  .1058(2)  .87223(7)  .0305(4) Uani d . 1 . . C
  H12A 1.2665  .0809  .8810  .037 Uiso calc R 1 . . H
  C13  .8046(3)  -.3390(3) 1.02040(14)  .0625(8) Uani d . 1 . . C
  H13A  .8408  -.3351 1.0556  .075 Uiso calc R 1 . . H
  H13B  .8655  -.3918  .9989  .075 Uiso calc R 1 . . H
  C14  .6718(3)  -.3994(3) 1.02078(12)  .0613(8) Uani d . 1 . . C
  H14A  .6278  -.3860 1.0542  .074 Uiso calc R 1 . . H
  H14B  .6767  -.4953 1.0135  .074 Uiso calc R 1 . . H
  O1  .79066(16)  -.20934(16) 1.0000  .0472(6) Uani d S 1 . . O
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  .02299(11)  .03843(13)  .02885(10)  -.00390(8)  -.00195(7)  -.00069(9)
  P1  .0228(2)  .0249(3)  .0211(2)  -.00223(19)  .00053(19)  -.00132(18)
  N1  .0236(7)  .0236(7)  .0245(11)  -.0064(10)  .0035(6)  -.0035(6)
  C1  .0319(11)  .0250(10)  .0204(8)  -.0002(8)  .0022(8)  -.0025(8)
  C2  .0437(14)  .0319(11)  .0276(10)  .0047(10)  -.0021(9)  -.0019(9)
  C3  .0620(17)  .0327(13)  .0371(12)  .0131(12)  .0024(11)  -.0036(10)
  C4  .0734(19)  .0282(12)  .0346(12)  -.0069(11)  .0022(12)  -.0080(9)
  C5  .0629(18)  .0357(13)  .0403(13)  -.0111(12)  -.0140(12)  -.0033(10)
  C6  .0436(14)  .0284(11)  .0369(12)  -.0034(10)  -.0097(10)  -.0003(9)
  C7  .0286(11)  .0234(10)  .0228(9)  -.0017(8)  -.0007(8)  -.0032(8)
  C8  .0296(11)  .0323(12)  .0305(11)  -.0007(9)  -.0001(8)  -.0010(9)
  C9  .0338(12)  .0313(12)  .0334(11)  .0041(9)  -.0067(9)  .0000(9)
  C10  .0507(15)  .0369(12)  .0273(10)  .0022(11)  -.0004(10)  .0057(9)
  C11  .0411(13)  .0407(14)  .0334(11)  -.0009(11)  .0075(10)  .0079(10)
  C12  .0288(12)  .0324(12)  .0302(10)  -.0008(9)  .0041(8)  .0026(9)
  C13  .0526(17)  .0487(17)  .086(2)  -.0050(13)  -.0058(17)  .0228(15)
  C14  .0650(19)  .0547(17)  .0643(18)  -.0260(15)  -.0044(14)  .0119(15)
  O1  .0368(8)  .0368(8)  .0678(17)  -.0131(11)  -.0062(9)  .0062(9)
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 . 2.0942(7) yes
  P1 N1 . 1.6757(12) yes
  P1 C1 . 1.814(2) yes
  P1 C7 . 1.815(2) yes
  N1 P1 7_647 1.6757(12) yes
  N1 O1 . 2.771(3) yes
  C1 C2 . 1.378(3) ?
  C1 C6 . 1.386(3) ?
  C2 C3 . 1.392(3) ?
  C3 C4 . 1.369(4) ?
  C4 C5 . 1.368(4) ?
  C5 C6 . 1.387(3) ?
  C7 C8 . 1.383(3) ?
  C7 C12 . 1.384(3) ?
  C8 C9 . 1.391(3) ?
  C9 C10 . 1.372(3) ?
  C10 C11 . 1.369(3) ?
  C11 C12 . 1.391(3) ?
  C13 O1 . 1.424(3) yes
  C13 C14 . 1.477(4) yes
  C14 C14 7_647 1.490(6) yes
  O1 C13 7_647 1.424(3) yes