data_2202185
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o596
_journal_page_last  o598
_publ_section_title
;
1-(Diphenylphosphino)-4-(diphenylphosphinoyl)butane
;
loop_
_publ_author_name
  'Michael L. Williams'
  'Peter C. Healy'
  'Nicholas K. Loh'
  'Samuel P. C. Dunstan'
  'Graham Smith'
_chemical_name_common
;
1,4-bis(diphenylphosphino)butane half oxide
;
_chemical_formula_moiety  'C28 H28 O P2'
_chemical_formula_sum  'C28 H28 O P2'
_chemical_formula_iupac  'C28 H28 O P2'
_chemical_formula_weight  442.44
_chemical_melting_point  '463 -- 464'
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.927(2)
_cell_length_b  12.514(3)
_cell_length_c  5.802(2)
_cell_angle_alpha  102.98(2)
_cell_angle_beta  102.23(3)
_cell_angle_gamma  100.71(2)
_cell_volume  598.5(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.228
_diffrn_ambient_temperature  295(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 0.65422(6) 0.83393(5) 0.03061(11) 0.0430(2) Uani d . 1 . . P
  O1 0.6811(5) 0.8512(3) 0.2806(6) 0.0645(9) Uani d P 0.50 . . O
  C1A 0.6990(2) 0.70021(18) -0.1015(4) 0.0462(5) Uani d . 1 . . C
  C1B 0.4514(2) 0.81581(17) -0.1441(4) 0.0416(5) Uani d . 1 . . C
  C2A 0.6673(4) 0.6513(2) -0.3496(6) 0.0734(8) Uani d . 1 . . C
  C2B 0.3325(3) 0.7541(2) -0.0705(5) 0.0579(6) Uani d . 1 . . C
  C3A 0.7037(5) 0.5488(3) -0.4348(7) 0.0904(11) Uani d . 1 . . C
  C3B 0.1752(3) 0.7383(2) -0.1886(7) 0.0725(9) Uani d . 1 . . C
  C4A 0.7705(5) 0.4955(3) -0.2796(9) 0.0884(11) Uani d . 1 . . C
  C4B 0.1349(3) 0.7840(3) -0.3795(6) 0.0742(9) Uani d . 1 . . C
  C5A 0.8059(5) 0.5434(3) -0.0369(9) 0.0923(12) Uani d . 1 . . C
  C5B 0.2503(3) 0.8458(3) -0.4539(5) 0.0712(8) Uani d . 1 . . C
  C6A 0.7702(4) 0.6462(3) 0.0565(6) 0.0698(8) Uani d . 1 . . C
  C6B 0.4085(3) 0.8611(2) -0.3378(5) 0.0570(6) Uani d . 1 . . C
  C11 0.7732(2) 0.93418(16) -0.0831(4) 0.0400(4) Uani d . 1 . . C
  C21 0.9487(2) 0.95868(17) 0.0481(4) 0.0417(5) Uani d . 1 . . C
  H2A 0.6210 0.6881 -0.4617 0.088 Uiso d . 1 . . H
  H2B 0.3597 0.7231 0.0631 0.068 Uiso d . 1 . . H
  H3A 0.6798 0.5155 -0.6059 0.108 Uiso d . 1 . . H
  H3B 0.0951 0.6949 -0.1406 0.087 Uiso d . 1 . . H
  H4A 0.7934 0.4253 -0.3382 0.106 Uiso d . 1 . . H
  H4B 0.0266 0.7743 -0.4597 0.087 Uiso d . 1 . . H
  H5A 0.8556 0.5077 0.0770 0.111 Uiso d . 1 . . H
  H5B 0.2216 0.8770 -0.5865 0.084 Uiso d . 1 . . H
  H6A 0.7950 0.6790 0.2286 0.083 Uiso d . 1 . . H
  H6B 0.4874 0.9032 -0.3912 0.067 Uiso d . 1 . . H
  H11A 0.7400 0.9921 -0.0584 0.044 Uiso d . 1 . . H
  H11B 0.7570 0.8937 -0.2792 0.044 Uiso d . 1 . . H
  H21A 0.9755 0.8818 0.0023 0.044 Uiso d . 1 . . H
  H21B 0.9634 1.0103 0.2240 0.044 Uiso d . 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 0.0383(3) 0.0411(3) 0.0502(3) 0.0063(2) 0.0115(2) 0.0167(2)
  O1 0.077(2) 0.065(2) 0.0479(19) 0.0127(18) 0.0167(17) 0.0124(17)
  C1A 0.0387(10) 0.0375(10) 0.0627(14) 0.0059(8) 0.0129(9) 0.0178(10)
  C1B 0.0364(10) 0.0387(10) 0.0489(11) 0.0091(8) 0.0155(8) 0.0065(9)
  C2A 0.098(2) 0.0522(15) 0.0722(18) 0.0282(15) 0.0218(16) 0.0150(13)
  C2B 0.0476(13) 0.0491(13) 0.0816(18) 0.0100(10) 0.0287(12) 0.0177(12)
  C3A 0.125(3) 0.0554(17) 0.097(3) 0.0284(18) 0.049(2) 0.0091(17)
  C3B 0.0426(13) 0.0546(15) 0.114(3) 0.0030(11) 0.0322(15) 0.0065(16)
  C4A 0.102(3) 0.0486(16) 0.138(3) 0.0318(16) 0.064(2) 0.0294(19)
  C4B 0.0378(12) 0.0668(17) 0.093(2) 0.0117(12) 0.0041(13) -0.0143(16)
  C5A 0.097(3) 0.075(2) 0.137(3) 0.050(2) 0.042(2) 0.057(2)
  C5B 0.0582(16) 0.087(2) 0.0616(16) 0.0295(15) 0.0012(13) 0.0102(15)
  C6A 0.0722(18) 0.0657(17) 0.0789(19) 0.0264(14) 0.0154(15) 0.0313(15)
  C6B 0.0448(12) 0.0708(16) 0.0574(14) 0.0155(11) 0.0128(10) 0.0213(12)
  C11 0.0353(10) 0.0344(10) 0.0513(12) 0.0081(8) 0.0125(8) 0.0132(8)
  C21 0.0346(10) 0.0363(10) 0.0537(12) 0.0076(8) 0.0115(9) 0.0127(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 O1 . . 1.379(3) no
  P1 C1A . . 1.830(2) no
  P1 C1B . . 1.823(2) no
  P1 C11 . . 1.820(2) no
  C1A C2A . . 1.376(4) no
  C1A C6A . . 1.376(4) no
  C1B C2B . . 1.393(3) no
  C1B C6B . . 1.384(3) no
  C2A C3A . . 1.390(5) no
  C2B C3B . . 1.382(4) no
  C3A C4A . . 1.342(6) no
  C3B C4B . . 1.369(5) no
  C4A C5A . . 1.343(7) no
  C4B C5B . . 1.374(5) no
  C5A C6A . . 1.401(6) no
  C5B C6B . . 1.387(4) no
  C11 C21 . . 1.529(3) no
  C21 C21 . 2_775 1.531(3) no
  C2A H2A . . 0.9473 no
  C2B H2B . . 0.9490 no
  C3A H3A . . 0.9466 no
  C3B H3B . . 0.9444 no
  C4A H4A . . 0.9440 no
  C4B H4B . . 0.9520 no
  C5A H5A . . 0.9567 no
  C5B H5B . . 0.9479 no
  C6A H6A . . 0.9503 no
  C6B H6B . . 0.9474 no
  C11 H11A . . 0.8276 no
  C11 H11B . . 1.1028 no
  C21 H21A . . 1.0252 no
  C21 H21B . . 1.0448 no