data_2006331
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  946
_journal_page_last  950
_publ_section_title
;
Three trans-Diphenylperfluorotrienes
;
loop_
_publ_author_name
 'Swenson, Dale C.'
 'Morken, Peter A.'
 'Burton, Donald J.'
_chemical_formula_sum  'C22 H10 F14'
_chemical_formula_weight  540.3
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x,1/2-y,1/2+z'
 '-x,-1/2+y,-1/2-z'
_cell_length_a  10.2071
_cell_length_b  17.6882
_cell_length_c  5.9376
_cell_angle_alpha  90.00
_cell_angle_beta  97.52
_cell_angle_gamma  90.00
_cell_volume  1062.78
_cell_formula_units_z  2
_cell_measurement_temperature  291
_exptl_crystal_density_diffrn  1.68
_diffrn_ambient_temperature  291
_refine_ls_R_factor_obs   .052
_refine_ls_wR_factor_obs   .065
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
 C1  .9769(2)  .52010(10)
 .0723(5)  .0329(6) Uani ? 1.0
 C2  .9309(2)  .56250(10)
 .2293(5)  .0321(6) Uani ? 1.0
 C3 1.0191(2)  .60520(10)
 .4001(5)  .0315(6) Uani ? 1.0
 C4 1.1545(3)  .6067(2)  .3790(5)  .0372(7) Uani ? 1.0
 C5 1.2429(3)  .6436(2)  .5403(6)  .0464(8) Uani ? 1.0
 C6 1.1990(3)  .6799(2)  .7216(6)  .0456(8) Uani ? 1.0
 C7 1.0662(3)  .6799(2)  .7419(5)  .0436(7) Uani ? 1.0
 C8  .9768(3)  .6430(2)  .5841(5)  .0372(7) Uani ? 1.0
 C9  .7810(2)  .56380(10)
 .2196(5)  .0354(7) Uani ? 1.0
 C10  .7149(2)  .6362(2)  .1157(5)  .0388(7) Uani ? 1.0
 C11  .5654(3)  .6380(2)  .0786(9)  .0830(10)
  Uani ? 1.0
 F9A  .74310(10)
 .55436(9)  .4273(3)  .0466(4) Uani ? 1.0
 F9B  .72730(10)
 .50609(9)  .0883(3)  .0471(4) Uani ? 1.0
 F10A  .7554(2)  .69540(10)
   .2415(5)  .0956(7) Uani ? 1.0
 F10B  .7526(2)  .64780(10)
   -.0861(4)  .0900(6) Uani ? 1.0
 F11A  .4697(3)  .0908(2)  .6243(8)  .0920(10)
   Uani ?  .62
 F11B  .4944(3)  .1070(3)  .2810(8)  .1070(10)
   Uani ?  .62
 F11C  .4771(3)  .2110(2)  .4891(7)  .0690(10)
   Uani ?  .62
 F11D  .5533(5)  .6565(4)  .3450(10)
   .093(2) Uani ?  .38
 F11E  .4826(5)  .1926(3)  .4990(10)
   .081(2) Uani ?  .38
 F11F  .5016(4)  .5892(3)  .055(2)  .100(3) Uani ?  .38
 H4 1.1858  .5824  .2538  .0484 Uiso calc 1.0
 H5 1.3344  .6438  .5254  .0604 Uiso calc 1.0
 H6 1.2600  .7047  .8319  .0593 Uiso calc 1.0
 H7 1.0356  .7056  .8656  .0567 Uiso calc 1.0
 H8  .8855  .6434  .6011  .0484 Uiso calc 1.0
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
 C1  .0360(10)
  .0260(10)
  .0370(10)
  .0030(10)
  .0060(10)
  .0000(10)
 C2  .0390(10)
  .0240(10)
  .0350(10)
  .0064(9)  .0110(10)
   .0010(10)
 C3  .0390(10)
  .0230(10)
  .0330(10)
  .0048(9)  .0070(10)
   .0040(10)
 C4  .0420(10)
  .0340(10)
  .0370(10)
  .0060(10)
  .0100(10)
  -.0010(10)
 C5  .0400(10)
  .043(2)  .055(2)  .0030(10)
  .0040(10)
  -.002(2)
 C6  .0540(10)
  .0360(10)
  .044(2)  .0050(10)
  -.0040(10)
   -.0040(10)
 C7  .059(2)  .0350(10)
  .036(2)  .0100(10)
  .0050(10)
  -.0050(10)
 C8  .0460(10)
  .0320(10)
  .0350(10)
  .0080(10)
  .0080(10)
  -.0010(10)
 C9  .0400(10)
  .0260(10)
  .0430(10)
  -.0020(10)
   .0140(10)
   -.0010(10)
 C10  .0370(10)
   .0310(10)
   .050(2)   .0000(10)
 .0120(10)
 -.0020(10)
 C11  .042(2)  .067(2)  .142(4)  .014(2)  .018(2)  .026(3)
 F9A  .0526(7)  .0403(8)  .0523(9)  -.0026(7)  .0267(7)  .0047(8)
 F9B  .0454(8)  .0319(8)  .0660(10)
  -.0061(6)  .0141(8)  -.0126(8)
 F10A  .1000(10)
 .0322(9)  .136(2)  .0180(10)
  -.0560(10)
   -.0190(10)
 F10B  .0990(10)
 .0930(10)
 .0890(10)
 .0560(10)
 .0549(9)  .0510(10)
 F11A  .070(2)  .086(2)  .108(3)  -.009(2)  -.035(2)  .029(2)
 F11B  .0460(10)
 .161(4)  .123(3)  -.011(2)  .041(2)  -.042(3)
 F11C  .0460(10)
 .0440(10)
 .116(3)  -.0230(10)
  .010(2)  -.005(2)
 F11D  .086(3)  .101(4)  .105(4)  .044(3)  .061(2)  .011(4)
 F11E  .048(2)  .043(3)  .144(5)  -.012(2)  -.014(3)  .012(3)
 F11F  .037(2)  .048(3)  .212(8)  -.020(2)  .004(3)  -.007(4)
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
 C1 C1 . 2_765 1.253(6) yes
 C1 C2 . . 1.329(4) yes
 C2 C3 . . 1.474(4) yes
 C2 C9 . . 1.523(4) yes
 C3 C4 . . 1.404(4) ?
 C3 C8 . . 1.397(4) ?
 C4 C5 . . 1.390(5) ?
 C4 H4 . .  .950(3) ?
 C5 C6 . . 1.378(5) ?
 C5 H5 . .  .950(3) ?
 C6 C7 . . 1.377(5) ?
 C6 H6 . .  .950(3) ?
 C7 C8 . . 1.383(5) ?
 C7 H7 . .  .950(3) ?
 C8 H8 . .  .950(3) ?
 C9 C10 . . 1.538(4) ?
 C9 F9A . . 1.350(3) ?
 C9 F9B . . 1.357(3) ?
 C10 C11 . . 1.513(5) ?
 C10 F10A . . 1.321(4) ?
 C10 F10B . . 1.321(4) ?
 C11 F11A . . 1.471(8) ?
 C11 F11B . . 1.226(7) ?
 C11 F11C . . 1.40(2) ?
 C11 F11D . . 1.640(10)
 ?
 C11 F11E . . 1.15(4) ?
 C11 F11F . . 1.080(8) ?