#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011485
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1354
_journal_page_last  1355
_publ_section_title
;
Tris(2-methylphenyl)phosphonium tetrachloroborate
;
loop_
_publ_author_name
  'Burke, Jacquelyn M.'
  'Howard, Judith A. K.'
  'Marder, Todd B.'
  'Wilson, Claire'
_chemical_formula_moiety  'C21 H22 P + , B Cl4 -'
_chemical_formula_sum  'C21 H22 B Cl4 P'
_chemical_formula_weight  457.97
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.4160(3)
_cell_length_b  11.4361(3)
_cell_length_c  11.5642(3)
_cell_angle_alpha  118.2810(10)
_cell_angle_beta  90.1140(10)
_cell_angle_gamma  93.4440(10)
_cell_volume  1093.98(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.390
_diffrn_ambient_temperature  100(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  .12580(5)  .28906(5)  .13724(5)  .01455(10) Uani d . 1 . . P
  H1  .180(2)  .4099(18)  .1992(19)  .016(5) Uiso d . 1 . . H
  C1  .13986(19)  .23344(18)  -.03610(18)  .0163(4) Uani d . 1 . . C
  C2  .0186(2)  .17154(19)  -.11863(19)  .0203(4) Uani d . 1 . . C
  H2A  -.065(2)  .1594(19)  -.086(2)  .017(5) Uiso d . 1 . . H
  C3  .0264(2)  .1250(2)  -.2527(2)  .0267(5) Uani d . 1 . . C
  H3A  -.055(3)  .084(2)  -.310(2)  .035(6) Uiso d . 1 . . H
  C4  .1558(2)  .1388(2)  -.3047(2)  .0290(5) Uani d . 1 . . C
  H4A  .161(2)  .107(2)  -.395(2)  .026(6) Uiso d . 1 . . H
  C5  .2758(2)  .2001(2)  -.2237(2)  .0255(4) Uani d . 1 . . C
  H5A  .361(3)  .213(2)  -.262(2)  .033(6) Uiso d . 1 . . H
  C6  .2707(2)  .24948(19)  -.08780(19)  .0203(4) Uani d . 1 . . C
  C7  .4021(2)  .3179(2)  -.0006(2)  .0262(5) Uani d . 1 . . C
  H7C  .390(3)  .408(3)  .065(3)  .040(7) Uiso d . 1 . . H
  H7B  .481(3)  .319(2)  -.052(2)  .037(7) Uiso d . 1 . . H
  H7A  .434(3)  .273(2)  .051(2)  .043(7) Uiso d . 1 . . H
  C8  -.05727(18)  .28897(18)  .18104(17)  .0162(4) Uani d . 1 . . C
  C9  -.1087(2)  .1964(2)  .22114(18)  .0195(4) Uani d . 1 . . C
  H9A  -.048(2)  .1343(19)  .2270(19)  .015(5) Uiso d . 1 . . H
  C10  -.2489(2)  .1955(2)  .25757(19)  .0248(4) Uani d . 1 . . C
  H10A  -.283(2)  .130(2)  .2847(19)  .018(5) Uiso d . 1 . . H
  C11  -.3370(2)  .2864(2)  .2539(2)  .0274(5) Uani d . 1 . . C
  H11A  -.426(3)  .286(2)  .279(2)  .046(7) Uiso d . 1 . . H
  C12  -.2873(2)  .3775(2)  .21338(19)  .0240(4) Uani d . 1 . . C
  H12A  -.347(2)  .443(2)  .213(2)  .025(6) Uiso d . 1 . . H
  C13  -.14654(19)  .38127(18)  .17546(17)  .0177(4) Uani d . 1 . . C
  C14  -.0967(2)  .4789(2)  .1293(2)  .0215(4) Uani d . 1 . . C
  H14C  -.078(3)  .438(2)  .041(3)  .036(7) Uiso d . 1 . . H
  H14A  -.157(3)  .549(3)  .152(3)  .055(8) Uiso d . 1 . . H
  H14B  -.009(3)  .527(3)  .171(3)  .069(9) Uiso d . 1 . . H
  C15  .22398(18)  .18655(17)  .18314(18)  .0162(4) Uani d . 1 . . C
  C16  .2712(2)  .06804(19)  .0823(2)  .0197(4) Uani d . 1 . . C
  H16A  .252(2)  .0465(19)  .000(2)  .012(5) Uiso d . 1 . . H
  C17  .3474(2)  -.0151(2)  .1116(2)  .0238(4) Uani d . 1 . . C
  H17A  .375(2)  -.097(2)  .041(2)  .022(5) Uiso d . 1 . . H
  C18  .3773(2)  .0200(2)  .2422(2)  .0239(4) Uani d . 1 . . C
  H18A  .432(2)  -.039(2)  .264(2)  .030(6) Uiso d . 1 . . H
  C19  .3311(2)  .1373(2)  .3428(2)  .0218(4) Uani d . 1 . . C
  H19A  .353(2)  .161(2)  .429(2)  .025(6) Uiso d . 1 . . H
  C20  .25343(19)  .22353(18)  .31668(18)  .0172(4) Uani d . 1 . . C
  C21  .2057(2)  .3495(2)  .4286(2)  .0226(4) Uani d . 1 . . C
  H21C  .113(3)  .362(3)  .421(3)  .065(9) Uiso d . 1 . . H
  H21A  .219(3)  .352(3)  .505(3)  .053(8) Uiso d . 1 . . H
  H21B  .261(4)  .421(3)  .437(3)  .072(10) Uiso d . 1 . . H
  B1  .2995(2)  .7055(2)  .3632(2)  .0177(4) Uani d . 1 . . B
  Cl1  .43203(5)  .59574(5)  .37333(5)  .02568(12) Uani d . 1 . . Cl
  Cl2  .27768(5)  .66849(5)  .18846(4)  .02309(11) Uani d . 1 . . Cl
  Cl3  .36421(5)  .88104(4)  .46513(5)  .02352(11) Uani d . 1 . . Cl
  Cl4  .12567(5)  .67182(5)  .42017(5)  .02366(11) Uani d . 1 . . Cl
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  .0106(2)  .0171(2)  .0166(2)  .00171(17)  .00080(17)  .00841(19)
  C1  .0146(9)  .0182(9)  .0189(9)  .0044(7)  .0042(7)  .0107(7)
  C2  .0175(10)  .0215(10)  .0215(10)  .0041(8)  .0012(8)  .0095(8)
  C3  .0252(11)  .0325(11)  .0206(10)  .0083(9)  -.0009(8)  .0103(9)
  C4  .0353(12)  .0341(12)  .0187(10)  .0144(10)  .0075(9)  .0122(9)
  C5  .0251(11)  .0308(11)  .0265(10)  .0136(9)  .0122(9)  .0170(9)
  C6  .0179(9)  .0214(9)  .0252(10)  .0076(7)  .0068(8)  .0133(8)
  C7  .0148(10)  .0301(12)  .0333(12)  .0012(8)  .0070(8)  .0148(10)
  C8  .0128(8)  .0194(9)  .0139(8)  .0015(7)  .0022(7)  .0057(7)
  C9  .0176(9)  .0240(10)  .0171(9)  -.0014(8)  -.0002(7)  .0103(8)
  C10  .0210(10)  .0348(12)  .0193(10)  -.0084(9)  -.0001(8)  .0145(9)
  C11  .0134(9)  .0406(13)  .0210(10)  -.0018(9)  .0032(8)  .0093(9)
  C12  .0150(9)  .0283(11)  .0216(10)  .0037(8)  -.0008(7)  .0059(8)
  C13  .0154(9)  .0188(9)  .0140(8)  .0018(7)  -.0014(7)  .0038(7)
  C14  .0210(10)  .0195(10)  .0248(11)  .0028(8)  -.0024(8)  .0112(9)
  C15  .0103(8)  .0185(9)  .0212(9)  -.0007(7)  -.0011(7)  .0108(8)
  C16  .0159(9)  .0222(10)  .0212(10)  .0012(7)  -.0002(7)  .0104(8)
  C17  .0213(10)  .0210(10)  .0296(11)  .0054(8)  .0017(8)  .0121(9)
  C18  .0178(10)  .0261(10)  .0347(12)  .0019(8)  -.0018(8)  .0200(9)
  C19  .0161(9)  .0286(10)  .0244(10)  -.0031(8)  -.0037(8)  .0161(9)
  C20  .0114(8)  .0202(9)  .0205(9)  -.0032(7)  .0004(7)  .0106(8)
  C21  .0204(10)  .0275(11)  .0207(10)  .0005(9)  .0004(8)  .0122(9)
  B1  .0147(10)  .0197(10)  .0175(10)  -.0007(8)  .0000(8)  .0081(8)
  Cl1  .0195(2)  .0253(2)  .0324(3)  .00640(19)  .00046(19)  .0133(2)
  Cl2  .0198(2)  .0307(3)  .0175(2)  -.00005(19)  .00204(17)  .01050(19)
  Cl3  .0264(3)  .0183(2)  .0234(2)  -.00297(19)  -.00277(19)  .00841(19)
  Cl4  .0145(2)  .0335(3)  .0216(2)  -.00216(19)  .00285(17)  .0124(2)
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
  P1 C15 . 1.7968(18) Y
  P1 C8 . 1.7977(18) Y
  P1 C1 . 1.8009(18) Y
  P1 H1 . 1.289(19) Y
  C1 C2 . 1.405(3) ?
  C1 C6 . 1.411(3) ?
  C2 C3 . 1.384(3) ?
  C2 H2A .  .90(2) ?
  C3 C4 . 1.393(3) ?
  C3 H3A .  .96(2) ?
  C4 C5 . 1.387(3) ?
  C4 H4A .  .93(2) ?
  C5 C6 . 1.397(3) ?
  C5 H5A .  .95(2) ?
  C6 C7 . 1.513(3) ?
  C7 H7C .  .96(2) ?
  C7 H7B .  .95(3) ?
  C7 H7A . 1.00(2) ?
  C8 C9 . 1.405(3) ?
  C8 C13 . 1.413(3) ?
  C9 C10 . 1.388(3) ?
  C9 H9A .  .96(2) ?
  C10 C11 . 1.384(3) ?
  C10 H10A .  .98(2) ?
  C11 C12 . 1.389(3) ?
  C11 H11A .  .89(3) ?
  C12 C13 . 1.402(3) ?
  C12 H12A .  .97(2) ?
  C13 C14 . 1.502(3) ?
  C14 H14C .  .92(2) ?
  C14 H14A .  .94(3) ?
  C14 H14B .  .95(3) ?
  C15 C16 . 1.404(3) ?
  C15 C20 . 1.416(2) ?
  C16 C17 . 1.385(3) ?
  C16 H16A .  .88(2) ?
  C17 C18 . 1.389(3) ?
  C17 H17A .  .95(2) ?
  C18 C19 . 1.391(3) ?
  C18 H18A . 1.00(2) ?
  C19 C20 . 1.402(3) ?
  C19 H19A .  .92(2) ?
  C20 C21 . 1.505(3) ?
  C21 H21C .  .90(3) ?
  C21 H21A .  .88(3) ?
  C21 H21B .  .91(3) ?
  B1 Cl3 . 1.843(2) ?
  B1 Cl4 . 1.853(2) ?
  B1 Cl1 . 1.864(2) ?
  B1 Cl2 . 1.865(2) ?