data_2200425
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o688
_journal_page_last  o689
_publ_section_title
;
Tetra-n-butylammonium phenyltrifluoroborate
;
loop_
_publ_author_name
  'Quach, Tan D.'
  'Batey, Robert A.'
  'Lough, Alan J.'
_chemical_formula_moiety  'C16 H36 N 1+, C6 H5 B F3 1-'
_chemical_formula_sum  'C22 H41 B F3 N'
_chemical_formula_iupac  'C16 H36 N 1+, C6 H5 B F3 1-'
_chemical_formula_weight  387.37
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  13.5626(6)
_cell_length_b  17.1534(7)
_cell_length_c  20.3567(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4735.9(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  1.087
_diffrn_ambient_temperature  150.0(10)
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
  F1  .59931(8)  .57296(6)  .92620(5)  .0474(3) Uani d . 1 . . F
  F2  .75843(9)  .59224(6)  .95963(5)  .0508(3) Uani d . 1 . . F
  F3  .65065(8)  .69422(6)  .95535(5)  .0415(3) Uani d . 1 . . F
  C1  .71260(14)  .64185(10)  .84841(9)  .0343(5) Uani d . 1 . . C
  C2  .64272(17)  .64701(12)  .79801(10)  .0477(6) Uani d . 1 . . C
  H2A  .5755  .6374  .8083  .057 Uiso calc R 1 . . H
  C3  .6668(2)  .66524(14)  .73437(11)  .0594(7) Uani d . 1 . . C
  H3A  .6169  .6673  .7017  .071 Uiso calc R 1 . . H
  C4  .7628(2)  .68042(13)  .71811(11)  .0582(7) Uani d . 1 . . C
  H4A  .7794  .6948  .6744  .070 Uiso calc R 1 . . H
  C5  .83502(18)  .67485(13)  .76501(12)  .0558(6) Uani d . 1 . . C
  H5A  .9019  .6845  .7538  .067 Uiso calc R 1 . . H
  C6  .80956(16)  .65481(11)  .82970(10)  .0445(5) Uani d . 1 . . C
  H6A  .8603  .6500  .8616  .053 Uiso calc R 1 . . H
  B1  .68074(17)  .62465(13)  .92269(11)  .0370(5) Uani d . 1 . . B
  N1  .65083(11)  .35374(8)  .95923(7)  .0317(4) Uani d . 1 . . N
  C7  .55031(14)  .39006(11)  .94591(9)  .0352(5) Uani d . 1 . . C
  H7A  .5171  .3986  .9886  .042 Uiso calc R 1 . . H
  H7B  .5609  .4419  .9257  .042 Uiso calc R 1 . . H
  C8  .48082(15)  .34400(12)  .90189(11)  .0488(6) Uani d . 1 . . C
  H8A  .4598  .2958  .9247  .059 Uiso calc R 1 . . H
  H8B  .5156  .3288  .8611  .059 Uiso calc R 1 . . H
  C9  .39061(15)  .39282(14)  .88469(11)  .0522(6) Uani d . 1 . . C
  H9A  .3419  .3591  .8623  .063 Uiso calc R 1 . . H
  H9B  .3601  .4117  .9259  .063 Uiso calc R 1 . . H
  C10  .41242(19)  .46196(15)  .84130(12)  .0707(7) Uani d . 1 . . C
  H10A  .3506  .4881  .8297  .106 Uiso calc R 1 . . H
  H10B  .4455  .4442  .8012  .106 Uiso calc R 1 . . H
  H10C  .4553  .4985  .8648  .106 Uiso calc R 1 . . H
  C11  .64050(15)  .27316(10)  .98920(9)  .0362(5) Uani d . 1 . . C
  H11A  .6035  .2400  .9580  .043 Uiso calc R 1 . . H
  H11B  .7072  .2504  .9938  .043 Uiso calc R 1 . . H
  C12  .58977(14)  .26878(11) 1.05540(9)  .0376(5) Uani d . 1 . . C
  H12A  .5254  .2959 1.0532  .045 Uiso calc R 1 . . H
  H12B  .6307  .2952 1.0889  .045 Uiso calc R 1 . . H
  C13  .57400(17)  .18434(12) 1.07489(11)  .0522(6) Uani d . 1 . . C
  H13A  .5366  .1578 1.0396  .063 Uiso calc R 1 . . H
  H13B  .6390  .1584 1.0785  .063 Uiso calc R 1 . . H
  C14  .51968(19)  .17450(13) 1.13854(11)  .0595(7) Uani d . 1 . . C
  H14A  .5085  .1189 1.1468  .089 Uiso calc R 1 . . H
  H14B  .4562  .2016 1.1360  .089 Uiso calc R 1 . . H
  H14C  .5589  .1966 1.1744  .089 Uiso calc R 1 . . H
  C15  .70366(14)  .40930(10) 1.00524(9)  .0330(4) Uani d . 1 . . C
  H15A  .6640  .4143 1.0458  .040 Uiso calc R 1 . . H
  H15B  .7058  .4613  .9842  .040 Uiso calc R 1 . . H
  C16  .80804(14)  .38684(12) 1.02447(9)  .0387(5) Uani d . 1 . . C
  H16A  .8502  .3848  .9848  .046 Uiso calc R 1 . . H
  H16B  .8079  .3345 1.0450  .046 Uiso calc R 1 . . H
  C17  .84916(16)  .44636(12) 1.07262(10)  .0473(5) Uani d . 1 . . C
  H17A  .8059  .4486 1.1117  .057 Uiso calc R 1 . . H
  H17B  .8486  .4985 1.0517  .057 Uiso calc R 1 . . H
  C18  .95382(17)  .42737(15) 1.09446(12)  .0637(7) Uani d . 1 . . C
  H18A  .9754  .4656 1.1272  .095 Uiso calc R 1 . . H
  H18B  .9981  .4292 1.0564  .095 Uiso calc R 1 . . H
  H18C  .9554  .3751 1.1138  .095 Uiso calc R 1 . . H
  C19  .70862(15)  .34332(10)  .89591(9)  .0349(5) Uani d . 1 . . C
  H19A  .7698  .3144  .9064  .042 Uiso calc R 1 . . H
  H19B  .6691  .3101  .8661  .042 Uiso calc R 1 . . H
  C20  .73718(15)  .41645(11)  .85871(9)  .0383(5) Uani d . 1 . . C
  H20A  .7891  .4449  .8831  .046 Uiso calc R 1 . . H
  H20B  .6792  .4511  .8543  .046 Uiso calc R 1 . . H
  C21  .77516(15)  .39356(11)  .79091(9)  .0407(5) Uani d . 1 . . C
  H21A  .8233  .3505  .7956  .049 Uiso calc R 1 . . H
  H21B  .7194  .3741  .7642  .049 Uiso calc R 1 . . H
  C22  .82409(17)  .46097(12)  .75513(10)  .0477(6) Uani d . 1 . . C
  H22A  .8425  .4444  .7107  .072 Uiso calc R 1 . . H
  H22B  .8833  .4771  .7792  .072 Uiso calc R 1 . . H
  H22C  .7780  .5049  .7525  .072 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
  F1  .0499(7)  .0383(6)  .0540(7)  -.0113(6)  .0078(6)  -.0029(5)
  F2  .0560(8)  .0495(7)  .0470(7)  .0081(6)  -.0111(6)  .0052(5)
  F3  .0443(7)  .0352(6)  .0450(6)  -.0030(5)  .0054(5)  -.0075(5)
  C1  .0343(12)  .0256(10)  .0430(11)  .0018(9)  -.0019(9)  -.0051(8)
  C2  .0443(13)  .0527(13)  .0460(12)  .0073(11)  -.0022(11)  .0017(10)
  C3  .0674(18)  .0640(16)  .0468(14)  .0106(13)  -.0039(13)  .0071(11)
  C4  .082(2)  .0487(14)  .0439(13)  -.0030(13)  .0106(14)  -.0008(11)
  C5  .0507(15)  .0514(14)  .0654(16)  -.0117(11)  .0222(13)  -.0180(12)
  C6  .0390(13)  .0423(12)  .0522(13)  -.0021(10)  .0016(11)  -.0150(10)
  B1  .0363(13)  .0321(12)  .0426(12)  -.0013(11)  -.0024(11)  -.0022(10)
  N1  .0345(9)  .0292(8)  .0313(8)  .0017(7)  .0005(7)  -.0029(6)
  C7  .0327(11)  .0350(11)  .0378(10)  .0042(9)  -.0021(9)  -.0003(9)
  C8  .0441(13)  .0467(12)  .0556(13)  -.0024(11)  -.0109(11)  -.0066(10)
  C9  .0360(13)  .0683(15)  .0523(13)  -.0014(11)  -.0098(11)  -.0015(12)
  C10  .0569(16)  .0831(18)  .0722(17)  .0013(14)  -.0238(14)  .0140(14)
  C11  .0404(12)  .0291(10)  .0390(11)  .0015(9)  .0004(9)  .0000(9)
  C12  .0380(12)  .0371(11)  .0378(11)  .0023(9)  .0005(9)  .0028(9)
  C13  .0563(15)  .0444(13)  .0559(13)  -.0035(11)  .0094(12)  .0061(10)
  C14  .0649(17)  .0516(14)  .0619(15)  -.0007(12)  .0111(13)  .0165(11)
  C15  .0364(11)  .0303(10)  .0324(10)  .0007(9)  -.0008(9)  -.0016(8)
  C16  .0379(12)  .0408(11)  .0375(10)  .0043(10)  -.0023(9)  -.0031(9)
  C17  .0470(14)  .0493(13)  .0456(12)  .0036(11)  -.0089(10)  -.0074(10)
  C18  .0480(15)  .0769(17)  .0661(15)  .0044(13)  -.0167(13)  -.0165(13)
  C19  .0382(11)  .0329(10)  .0337(10)  .0030(9)  .0031(9)  -.0047(8)
  C20  .0455(13)  .0355(11)  .0338(10)  .0020(10)  .0020(9)  -.0018(8)
  C21  .0488(14)  .0401(11)  .0331(10)  .0067(10)  .0001(9)  -.0011(9)
  C22  .0531(14)  .0530(13)  .0370(11)  .0048(11)  .0067(10)  .0030(10)
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
  F1 B1 . 1.418(2) ?
  F2 B1 . 1.409(3) ?
  F3 B1 . 1.426(2) ?
  C1 C6 . 1.387(3) ?
  C1 C2 . 1.400(3) ?
  C1 B1 . 1.600(3) y
  C2 C3 . 1.372(3) ?
  C2 H2A .  .950 ?
  C3 C4 . 1.368(3) ?
  C3 H3A .  .950 ?
  C4 C5 . 1.371(3) ?
  C4 H4A .  .950 ?
  C5 C6 . 1.404(3) ?
  C5 H5A .  .950 ?
  C6 H6A .  .950 ?
  N1 C15 . 1.516(2) ?
  N1 C11 . 1.517(2) ?
  N1 C19 . 1.519(2) ?
  N1 C7 . 1.523(2) ?
  C7 C8 . 1.522(3) ?
  C7 H7A .  .990 ?
  C7 H7B .  .990 ?
  C8 C9 . 1.523(3) ?
  C8 H8A .  .990 ?
  C8 H8B .  .990 ?
  C9 C10 . 1.508(3) ?
  C9 H9A .  .990 ?
  C9 H9B .  .990 ?
  C10 H10A .  .980 ?
  C10 H10B .  .980 ?
  C10 H10C .  .980 ?
  C11 C12 . 1.515(2) ?
  C11 H11A .  .990 ?
  C11 H11B .  .990 ?
  C12 C13 . 1.517(3) ?
  C12 H12A .  .990 ?
  C12 H12B .  .990 ?
  C13 C14 . 1.500(3) ?
  C13 H13A .  .990 ?
  C13 H13B .  .990 ?
  C14 H14A .  .980 ?
  C14 H14B .  .980 ?
  C14 H14C .  .980 ?
  C15 C16 . 1.518(3) ?
  C15 H15A .  .990 ?
  C15 H15B .  .990 ?
  C16 C17 . 1.521(3) ?
  C16 H16A .  .990 ?
  C16 H16B .  .990 ?
  C17 C18 . 1.523(3) ?
  C17 H17A .  .990 ?
  C17 H17B .  .990 ?
  C18 H18A .  .980 ?
  C18 H18B .  .980 ?
  C18 H18C .  .980 ?
  C19 C20 . 1.516(3) ?
  C19 H19A .  .990 ?
  C19 H19B .  .990 ?
  C20 C21 . 1.525(3) ?
  C20 H20A .  .990 ?
  C20 H20B .  .990 ?
  C21 C22 . 1.519(3) ?
  C21 H21A .  .990 ?
  C21 H21B .  .990 ?
  C22 H22A .  .980 ?
  C22 H22B .  .980 ?
  C22 H22C .  .980 ?