data_2006057
_journal_name_full  'Acta Crystallographica'
_journal_year 1997
_journal_volume 	C53
_journal_page_first 	465
_journal_page_last 	467
_publ_section_title 	
;
1,4-Phenylenebis(diphenylphosphine oxide)
;
_chemical_formula_iupac 	'C30 H24 O2 P2'
_chemical_formula_sum 	'C30 H24 O2 P2'
_chemical_formula_weight 	478.43
_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'
_symmetry_space_group_name_H-M 	'P 21/n'
_cell_length_a 	6.906(4)
_cell_length_b 	12.009(7)
_cell_length_c 	14.643(8)
_cell_angle_alpha 	90
_cell_angle_beta 	95.88(4)
_cell_angle_gamma 	90
_cell_volume 	1208.0(12)
_cell_formula_units_Z 	2
_exptl_crystal_density_diffrn 	1.315
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.0516
_refine_ls_wR_factor_obs 	0.0405
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 P1 1 0.19389(17) 0.30311(8) 0.44509(6) 0.0184(3)
 O1 1 0.0135(4) 0.34942(18) 0.39462(16) 0.0239(9)
 C1 1 0.3736(6) 0.4106(3) 0.4774(2) 0.0145(13)
 C2 1 0.3093(7) 0.5048(3) 0.5215(3) 0.0208(16)
 H2 1 0.18908(7) 0.5138(3) 0.5402(3) 0.053(17)
 C3 1 0.5642(7) 0.4062(3) 0.4565(2) 0.0195(15)
 H3 1 0.6180(7) 0.3495(3) 0.4263(3) 0.063(9)
 C4 1 0.3073(6) 0.2004(3) 0.3779(2) 0.0189(12)
 C5 1 0.2396(6) 0.1890(3) 0.2857(2) 0.0268(14)
 H5 1 0.1357(6) 0.2380(3) 0.2586(2) 0.049(14)
 C6 1 0.3183(7) 0.1099(3) 0.2316(3) 0.0318(16)
 H6 1 0.2677(7) 0.1016(3) 0.1669(3) 0.010(9)
 C7 1 0.4678(7) 0.0418(3) 0.2692(3) 0.0349(17)
 H7 1 0.5246(7) -0.0140(3) 0.2310(3) 0.053(14)
 C8 1 0.5384(7) 0.0528(3) 0.3612(3) 0.0295(15)
 H8 1 0.6447(7) 0.0051(3) 0.3878(3) 0.036(12)
 C9 1 0.4569(6) 0.1309(3) 0.4154(3) 0.0270(15)
 H9 1 0.5053(6) 0.1377(3) 0.4805(3) 0.028(10)
 C10 1 0.1440(6) 0.2324(3) 0.5493(2) 0.0188(13)
 C11 1 -0.0078(7) 0.1558(3) 0.5418(3) 0.0300(15)
 H11 1 -0.0830(7) 0.1440(3) 0.4822(3) 0.032(11)
 C12 1 -0.0543(7) 0.0963(3) 0.6169(3) 0.0355(16)
 H12 1 -0.1597(7) 0.0413(3) 0.6107(3) 0.040(12)
 C13 1 0.0498(7) 0.1154(3) 0.7022(3) 0.0321(16)
 H13 1 0.0161(7) 0.0743(3) 0.7562(3) 0.025(10)
 C14 1 0.2000(6) 0.1911(3) 0.7113(2) 0.0287(15)
 H14 1 0.2735(6) 0.2035(3) 0.7713(2) 0.031(10)
 C15 1 0.2473(6) 0.2502(3) 0.6349(2) 0.0230(14)
 H15 1 0.3534(6) 0.3046(3) 0.6415(2) 0.042(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 P1 O1 . 1.489(3)
 P1 C4 . 1.806(4)
 P1 C10 . 1.810(4)
 P1 C1 . 1.819(4)
 C1 C3 . 1.383(7)
 C1 C2 . 1.398(5)
 C2 C3 3_666 1.397(6)
 C4 C5 . 1.390(5)
 C4 C9 . 1.396(5)
 C5 C6 . 1.384(6)
 C6 C7 . 1.387(6)
 C7 C8 . 1.390(5)
 C8 C9 . 1.386(6)
 C10 C15 . 1.394(5)
 C10 C11 . 1.390(6)
 C11 C12 . 1.377(6)
 C12 C13 . 1.394(6)
 C13 C14 . 1.376(6)
 C14 C15 . 1.391(5)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 P1 0.0228(8) -0.0003(6) 0.0028(4) 0.0145(4) -0.0011(5) 0.0178(4)
 O1 0.0201(19) 0.0038(13) -0.0020(13) 0.0240(13) -0.0013(12) 0.0267(14)
 C1 0.014(3) 0.0012(19) 0.0031(17) 0.0153(17) -0.0029(14) 0.0147(16)
 C2 0.018(4) -0.001(2) 0.0060(19) 0.0191(19) -0.0017(15) 0.025(2)
 C3 0.024(4) 0.002(2) 0.0043(19) 0.0142(18) -0.0049(15) 0.0205(18)
 C4 0.020(3) -0.002(2) 0.0064(17) 0.0153(16) -0.0044(16) 0.0223(17)
 C5 0.029(3) -0.003(2) 0.0022(18) 0.026(2) -0.0048(19) 0.0247(18)
 C6 0.038(4) -0.006(2) 0.007(2) 0.034(2) -0.0131(18) 0.024(2)
 C7 0.037(4) -0.005(2) 0.016(3) 0.024(2) -0.016(2) 0.047(3)
 C8 0.029(3) 0.000(2) 0.006(2) 0.022(3) -0.0024(17) 0.039(2)
 C9 0.031(3) -0.002(2) 0.001(2) 0.022(2) -0.0037(17) 0.028(2)
 C10 0.017(3) 0.002(2) 0.0038(17) 0.0206(18) -0.0028(14) 0.0193(18)
 C11 0.028(3) -0.012(2) 0.001(2) 0.037(2) -0.0063(17) 0.025(2)
 C12 0.033(4) -0.020(3) 0.009(2) 0.035(2) -0.000(2) 0.039(2)
 C13 0.043(4) -0.001(2) 0.012(2) 0.029(2) 0.0033(17) 0.025(2)
 C14 0.034(3) 0.004(3) 0.0007(19) 0.031(2) 0.0008(19) 0.0206(18)
 C15 0.020(3) -0.003(2) 0.0043(19) 0.0218(19) -0.0019(16) 0.027(2)