#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011647.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_2011647
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e547
_journal_page_last  e548
_publ_section_title
;
Tetrakis(triphenylphosphine)silver(I) tetraphenylborate acetonitrile solvate
;
loop_
_publ_author_name
  'Ellis, Dianne D.'
  'Spek, Anthony L.'
_chemical_formula_moiety  'C72 H60 Ag P4, C24 H20 B, C2 H3 N'
_chemical_formula_sum  'C98 H83 Ag B N P4'
_chemical_formula_iupac  '[Ag (C18 H15 P)4] (C24 H20 B), C2 H3 N'
_chemical_formula_weight  1517.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b c a'
_symmetry_space_group_name_Hall  '-I 2b 2c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y+1/2, z'
  'x, -y, -z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1, z+1/2'
  'x+1/2, -y+1/2, -z+1'
  '-x+1/2, y+1, -z+1'
  '-x, -y, -z'
  'x, y-1/2, -z'
  '-x, y, z-1/2'
  'x, -y-1/2, z-1/2'
  '-x+1/2, -y+1/2, -z+1/2'
  'x+1/2, y, -z+1/2'
  '-x+1/2, y+1/2, z'
  'x+1/2, -y, z'
_cell_length_a  21.763(2)
_cell_length_b  22.955(2)
_cell_length_c  30.767(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  15370(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.311
_diffrn_ambient_temperature  150(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
  Ag1  .0000  .2500  .06285(2)  .01927(14) Uani d S 1 . . Ag
  P1  -.06671(6)  .31841(6)  .11337(5)  .0226(3) Uani d . 1 . . P
  P2  .06968(6)  .31386(6)  .01336(5)  .0194(3) Uani d . 1 . . P
  C1  -.1198(2)  .3690(2)  .08737(18)  .0206(12) Uani d . 1 . . C
  C2  -.1059(3)  .3932(3)  .0480(2)  .0369(16) Uani d . 1 . . C
  H2  -.0690  .3822  .0336  .044 Uiso calc R 1 . . H
  C3  -.1447(3)  .4339(2)  .0283(2)  .0400(17) Uani d . 1 . . C
  H3  -.1339  .4506  .0010  .048 Uiso calc R 1 . . H
  C4  -.1986(3)  .4499(3)  .0484(2)  .0401(17) Uani d . 1 . . C
  H4  -.2250  .4780  .0355  .048 Uiso calc R 1 . . H
  C5  -.2137(3)  .4247(2)  .0873(2)  .0303(15) Uani d . 1 . . C
  H5  -.2517  .4344  .1007  .036 Uiso calc R 1 . . H
  C6  -.1752(2)  .3858(2)  .1072(2)  .0307(14) Uani d . 1 . . C
  H61  -.1860  .3700  .1348  .037 Uiso calc R 1 . . H
  C7  -.0240(2)  .3658(2)  .1504(2)  .0274(13) Uani d . 1 . . C
  C8  -.0367(2)  .4246(2)  .15618(19)  .0270(13) Uani d . 1 . . C
  H8  -.0685  .4424  .1397  .032 Uiso calc R 1 . . H
  C9  -.0036(3)  .4575(2)  .1856(2)  .0349(13) Uani d . 1 . . C
  H9  -.0121  .4979  .1886  .042 Uiso calc R 1 . . H
  C10  .0416(3)  .4321(3)  .2104(2)  .0364(16) Uani d . 1 . . C
  H10  .0636  .4546  .2311  .044 Uiso calc R 1 . . H
  C11  .0547(3)  .3738(3)  .2051(2)  .0389(16) Uani d . 1 . . C
  H11  .0861  .3563  .2222  .047 Uiso calc R 1 . . H
  C12  .0229(3)  .3409(2)  .17552(19)  .0326(15) Uani d . 1 . . C
  H12  .0328  .3008  .1720  .039 Uiso calc R 1 . . H
  C13  -.1176(2)  .2789(2)  .15006(19)  .0266(13) Uani d . 1 . . C
  C14  -.1216(3)  .2895(2)  .19466(19)  .0326(14) Uani d . 1 . . C
  H14  -.0970  .3190  .2075  .039 Uiso calc R 1 . . H
  C15  -.1615(3)  .2572(3)  .2202(2)  .0420(17) Uani d . 1 . . C
  H15  -.1638  .2643  .2505  .050 Uiso calc R 1 . . H
  C16  -.1975(3)  .2149(3)  .2018(2)  .0439(19) Uani d . 1 . . C
  H16  -.2244  .1926  .2195  .053 Uiso calc R 1 . . H
  C17  -.1950(3)  .2045(3)  .1581(2)  .0404(17) Uani d . 1 . . C
  H17  -.2207  .1756  .1455  .049 Uiso calc R 1 . . H
  C18  -.1549(2)  .2363(2)  .1321(2)  .0310(16) Uani d . 1 . . C
  H18  -.1531  .2287  .1018  .037 Uiso calc R 1 . . H
  C19  .1205(2)  .2777(2)  -.02543(19)  .0209(12) Uani d . 1 . . C
  C20  .1535(3)  .2288(2)  -.0117(2)  .0303(15) Uani d . 1 . . C
  H201  .1499  .2154  .0174  .036 Uiso calc R 1 . . H
  C21  .1912(3)  .2002(3)  -.0406(2)  .0379(16) Uani d . 1 . . C
  H21  .2132  .1667  -.0313  .045 Uiso calc R 1 . . H
  C22  .1979(3)  .2191(3)  -.0830(2)  .0382(16) Uani d . 1 . . C
  H22  .2243  .1993  -.1026  .046 Uiso calc R 1 . . H
  C23  .1655(3)  .2674(3)  -.0961(2)  .0435(18) Uani d . 1 . . C
  H23  .1696  .2809  -.1252  .052 Uiso calc R 1 . . H
  C24  .1271(2)  .2964(2)  -.06802(19)  .0311(13) Uani d . 1 . . C
  H24  .1050  .3296  -.0779  .037 Uiso calc R 1 . . H
  C25  .0291(2)  .3661(2)  -.02123(18)  .0237(12) Uani d . 1 . . C
  C26  -.0191(2)  .3454(2)  -.0467(2)  .0280(14) Uani d . 1 . . C
  H26  -.0300  .3054  -.0453  .034 Uiso calc R 1 . . H
  C27  -.0507(3)  .3819(3)  -.0734(2)  .0433(17) Uani d . 1 . . C
  H27  -.0837  .3671  -.0904  .052 Uiso calc R 1 . . H
  C28  -.0353(3)  .4398(3)  -.0762(2)  .0477(19) Uani d . 1 . . C
  H28  -.0576  .4651  -.0948  .057 Uiso calc R 1 . . H
  C29  .0132(3)  .4609(3)  -.0515(2)  .047(2) Uani d . 1 . . C
  H29  .0246  .5008  -.0536  .056 Uiso calc R 1 . . H
  C30  .0448(3)  .4242(2)  -.0240(2)  .0347(15) Uani d . 1 . . C
  H30  .0776  .4390  -.0069  .042 Uiso calc R 1 . . H
  C31  .1218(2)  .3606(2)  .04394(18)  .0232(12) Uani d . 1 . . C
  C32  .1839(2)  .3644(2)  .0365(2)  .0352(15) Uani d . 1 . . C
  H32  .2018  .3425  .0136  .042 Uiso calc R 1 . . H
  C33  .2207(3)  .3994(3)  .0618(2)  .0503(19) Uani d . 1 . . C
  H33  .2637  .4011  .0564  .060 Uiso calc R 1 . . H
  C34  .1954(3)  .4320(3)  .0949(2)  .0437(18) Uani d . 1 . . C
  H34  .2208  .4565  .1120  .052 Uiso calc R 1 . . H
  C35  .1332(3)  .4290(2)  .1032(2)  .0342(15) Uani d . 1 . . C
  H35  .1157  .4515  .1259  .041 Uiso calc R 1 . . H
  C36  .0967(3)  .3931(2)  .07824(18)  .0241(13) Uani d . 1 . . C
  H36  .0540  .3904  .0843  .029 Uiso calc R 1 . . H
  B1  .2161(4)  .0000  .2500  .0234(19) Uani d S 1 . . B
  C37  .1712(2)  -.0363(2)  .21717(18)  .0234(13) Uani d . 1 . . C
  C38  .1227(2)  -.0703(2)  .23330(19)  .0279(13) Uani d . 1 . . C
  H38  .1165  -.0720  .2638  .033 Uiso calc R 1 . . H
  C39  .0830(3)  -.1019(3)  .2061(2)  .0353(15) Uani d . 1 . . C
  H39  .0511  -.1247  .2185  .042 Uiso calc R 1 . . H
  C40  .0897(3)  -.1004(3)  .1622(2)  .0361(16) Uani d . 1 . . C
  H40  .0639  -.1230  .1439  .043 Uiso calc R 1 . . H
  C41  .1348(3)  -.0652(3)  .1447(2)  .0429(17) Uani d . 1 . . C
  H41  .1386  -.0615  .1141  .051 Uiso calc R 1 . . H
  C42  .1748(3)  -.0352(3)  .17210(18)  .0309(14) Uani d . 1 . . C
  H42  .2064  -.0126  .1592  .037 Uiso calc R 1 . . H
  C43  .2614(2)  .0445(2)  .22240(17)  .0221(12) Uani d . 1 . . C
  C44  .3144(3)  .0240(2)  .20171(16)  .0247(13) Uani d . 1 . . C
  H44  .3229  -.0165  .2029  .030 Uiso calc R 1 . . H
  C45  .3549(2)  .0594(3)  .17965(19)  .0328(14) Uani d . 1 . . C
  H45  .3908  .0432  .1669  .039 Uiso calc R 1 . . H
  C46  .3434(3)  .1188(2)  .17599(19)  .0336(15) Uani d . 1 . . C
  H46  .3710  .1436  .1607  .040 Uiso calc R 1 . . H
  C47  .2914(3)  .1406(2)  .19496(18)  .0313(14) Uani d . 1 . . C
  H47  .2825  .1810  .1926  .038 Uiso calc R 1 . . H
  C48  .2511(3)  .1044(2)  .21769(18)  .0268(12) Uani d . 1 . . C
  H48  .2154  .1210  .2304  .032 Uiso calc R 1 . . H
  N200  .0000  .2500  .3637(5)  .172(8) Uani d S 1 . . N
  C100  .0000  .2500  .3285(5)  .079(4) Uani d S 1 . . C
  C300  .0000  .2500  .2850(6)  .264(16) Uani d S 1 . . C
  H301  .0076  .2896  .2744  .396 Uiso calc PR  .50 . . H
  H302  -.0400  .2365  .2744  .396 Uiso calc PR  .50 . . H
  H303  .0324  .2239  .2744  .396 Uiso calc PR  .50 . . 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
  Ag1  .0199(2)  .0211(2)  .0168(3)  -.0021(4)  .000  .000
  P1  .0234(7)  .0224(7)  .0221(8)  .0009(6)  .0045(6)  -.0016(6)
  P2  .0178(7)  .0194(7)  .0212(8)  -.0016(6)  .0019(6)  .0015(6)
  C1  .021(3)  .017(3)  .024(3)  .000(2)  -.003(2)  -.007(2)
  C2  .034(4)  .039(4)  .037(4)  .006(3)  .002(3)  .001(3)
  C3  .064(5)  .030(3)  .026(4)  .005(3)  -.006(3)  .004(3)
  C4  .037(4)  .035(4)  .048(4)  .010(3)  -.015(3)  -.005(3)
  C5  .021(3)  .029(3)  .041(4)  .004(3)  -.006(3)  -.010(3)
  C6  .025(3)  .034(3)  .034(4)  -.005(3)  .003(3)  -.005(3)
  C7  .025(3)  .028(3)  .030(4)  .000(2)  .007(3)  -.008(3)
  C8  .024(3)  .030(3)  .027(3)  .000(3)  .003(3)  .000(3)
  C9  .036(3)  .025(2)  .044(3)  -.002(3)  .006(4)  -.010(3)
  C10  .025(3)  .048(4)  .036(4)  -.002(3)  -.002(3)  -.010(3)
  C11  .029(3)  .046(4)  .041(4)  .008(3)  -.006(3)  -.003(3)
  C12  .038(3)  .029(3)  .031(4)  .007(3)  -.007(3)  -.007(3)
  C13  .023(3)  .031(3)  .026(3)  .008(3)  .003(3)  .007(3)
  C14  .036(3)  .028(3)  .033(4)  .003(2)  .007(3)  .002(3)
  C15  .049(4)  .048(5)  .029(3)  .020(4)  .018(3)  .010(3)
  C16  .044(4)  .035(4)  .053(5)  .006(3)  .019(3)  .023(3)
  C17  .025(3)  .029(3)  .068(5)  .005(3)  .002(3)  -.001(3)
  C18  .031(3)  .035(4)  .027(4)  .000(3)  .004(3)  .004(3)
  C19  .011(3)  .015(2)  .037(4)  -.003(2)  .004(2)  -.001(2)
  C20  .028(3)  .025(3)  .038(4)  .004(2)  .007(3)  .007(3)
  C21  .033(3)  .035(3)  .047(4)  .010(3)  -.001(3)  -.010(3)
  C22  .032(4)  .043(4)  .040(4)  .001(3)  .011(3)  -.011(3)
  C23  .044(4)  .055(5)  .033(4)  .007(3)  .013(3)  .003(3)
  C24  .032(3)  .031(3)  .030(4)  .005(3)  .005(3)  .002(3)
  C25  .019(3)  .028(3)  .024(3)  .004(2)  .002(2)  -.003(3)
  C26  .021(3)  .029(3)  .034(4)  -.006(2)  .001(2)  .003(3)
  C27  .039(4)  .060(4)  .031(4)  .001(3)  -.007(3)  .006(3)
  C28  .066(5)  .040(4)  .037(4)  .020(4)  -.010(4)  .012(3)
  C29  .077(7)  .024(3)  .039(4)  .006(3)  -.009(3)  .005(3)
  C30  .044(4)  .030(3)  .030(4)  -.002(3)  -.006(3)  -.001(3)
  C31  .023(3)  .023(3)  .024(3)  .000(2)  .002(2)  .001(2)
  C32  .022(3)  .038(3)  .046(4)  -.005(3)  .007(3)  -.015(3)
  C33  .024(3)  .055(4)  .072(6)  -.008(3)  .008(4)  -.024(4)
  C34  .045(4)  .034(4)  .052(5)  -.014(3)  -.015(4)  -.016(3)
  C35  .039(4)  .034(3)  .030(4)  .004(3)  .000(3)  -.010(3)
  C36  .026(3)  .021(3)  .025(3)  .001(3)  .002(2)  -.001(2)
  B1  .029(5)  .019(4)  .022(5)  .000  .000  -.004(4)
  C37  .027(3)  .022(3)  .021(3)  .006(2)  .001(2)  -.002(2)
  C38  .033(3)  .030(3)  .020(3)  -.004(3)  .000(3)  .002(2)
  C39  .028(3)  .038(4)  .041(4)  -.004(3)  -.001(3)  -.001(3)
  C40  .035(4)  .038(4)  .035(4)  -.006(3)  -.002(3)  -.011(3)
  C41  .046(4)  .060(5)  .023(4)  -.005(4)  -.003(3)  -.010(3)
  C42  .027(3)  .038(3)  .028(3)  -.006(3)  .007(3)  -.007(3)
  C43  .023(3)  .025(3)  .018(3)  .002(2)  -.005(2)  -.006(2)
  C44  .033(3)  .023(3)  .018(3)  .000(2)  .003(2)  .004(2)
  C45  .028(3)  .044(3)  .027(4)  -.001(3)  .008(3)  -.005(3)
  C46  .034(3)  .037(3)  .030(4)  -.014(3)  .011(3)  .003(3)
  C47  .047(3)  .026(3)  .020(3)  -.002(3)  -.001(3)  .005(2)
  C48  .025(3)  .032(3)  .024(3)  -.001(2)  .002(3)  -.005(3)
  N200  .28(2)  .175(14)  .065(11)  .120(16)  .000  .000
  C100  .118(10)  .060(7)  .060(9)  .039(9)  .000  .000
  C300  .59(5)  .119(14)  .088(17)  .17(2)  .000  .000
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
  Ag1 P2 2 2.6013(13) ?
  Ag1 P2 . 2.6014(13) y
  Ag1 P1 2 2.6435(14) ?
  Ag1 P1 . 2.6436(14) y
  P1 C1 . 1.822(5) ?
  P1 C13 . 1.823(6) ?
  P1 C7 . 1.829(6) ?
  P2 C31 . 1.822(5) ?
  P2 C19 . 1.827(5) ?
  P2 C25 . 1.830(6) ?
  C1 C2 . 1.368(8) ?
  C1 C6 . 1.405(7) ?
  C2 C3 . 1.398(8) ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.376(9) ?
  C3 H3 .  .9500 ?
  C4 C5 . 1.367(9) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.372(8) ?
  C5 H5 .  .9500 ?
  C6 H61 .  .9500 ?
  C7 C8 . 1.388(7) ?
  C7 C12 . 1.404(7) ?
  C8 C9 . 1.380(8) ?
  C8 H8 .  .9500 ?
  C9 C10 . 1.376(9) ?
  C9 H9 .  .9500 ?
  C10 C11 . 1.377(8) ?
  C10 H10 .  .9500 ?
  C11 C12 . 1.372(8) ?
  C11 H11 .  .9500 ?
  C12 H12 .  .9500 ?
  C13 C18 . 1.385(7) ?
  C13 C14 . 1.397(8) ?
  C14 C15 . 1.385(8) ?
  C14 H14 .  .9500 ?
  C15 C16 . 1.370(9) ?
  C15 H15 .  .9500 ?
  C16 C17 . 1.367(9) ?
  C16 H16 .  .9500 ?
  C17 C18 . 1.390(8) ?
  C17 H17 .  .9500 ?
  C18 H18 .  .9500 ?
  C19 C24 . 1.387(8) ?
  C19 C20 . 1.397(7) ?
  C20 C21 . 1.379(8) ?
  C20 H201 .  .9500 ?
  C21 C22 . 1.381(9) ?
  C21 H21 .  .9500 ?
  C22 C23 . 1.374(8) ?
  C22 H22 .  .9500 ?
  C23 C24 . 1.374(8) ?
  C23 H23 .  .9500 ?
  C24 H24 .  .9500 ?
  C25 C30 . 1.378(7) ?
  C25 C26 . 1.393(7) ?
  C26 C27 . 1.360(8) ?
  C26 H26 .  .9500 ?
  C27 C28 . 1.373(9) ?
  C27 H27 .  .9500 ?
  C28 C29 . 1.387(9) ?
  C28 H28 .  .9500 ?
  C29 C30 . 1.380(8) ?
  C29 H29 .  .9500 ?
  C30 H30 .  .9500 ?
  C31 C32 . 1.374(7) ?
  C31 C36 . 1.403(8) ?
  C32 C33 . 1.374(8) ?
  C32 H32 .  .9500 ?
  C33 C34 . 1.378(9) ?
  C33 H33 .  .9500 ?
  C34 C35 . 1.378(9) ?
  C34 H34 .  .9500 ?
  C35 C36 . 1.377(8) ?
  C35 H35 .  .9500 ?
  C36 H36 .  .9500 ?
  B1 C37 . 1.633(7) ?
  B1 C37 3 1.633(7) ?
  B1 C43 3 1.656(7) ?
  B1 C43 . 1.656(7) ?
  C37 C42 . 1.389(8) ?
  C37 C38 . 1.404(7) ?
  C38 C39 . 1.405(8) ?
  C38 H38 .  .9500 ?
  C39 C40 . 1.359(8) ?
  C39 H39 .  .9500 ?
  C40 C41 . 1.380(8) ?
  C40 H40 .  .9500 ?
  C41 C42 . 1.393(8) ?
  C41 H41 .  .9500 ?
  C42 H42 .  .9500 ?
  C43 C44 . 1.398(7) ?
  C43 C48 . 1.400(7) ?
  C44 C45 . 1.378(7) ?
  C44 H44 .  .9500 ?
  C45 C46 . 1.390(8) ?
  C45 H45 .  .9500 ?
  C46 C47 . 1.369(8) ?
  C46 H46 .  .9500 ?
  C47 C48 . 1.396(7) ?
  C47 H47 .  .9500 ?
  C48 H48 .  .9500 ?
  N200 C100 . 1.083(17) ?
  C100 C300 . 1.34(2) ?
  C300 H301 .  .9800 ?
  C300 H302 .  .9800 ?
  C300 H303 .  .9800 ?