#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012835.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_2012835
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m365
_journal_page_last  m367
_publ_section_title
;
Bis(trimethylphosphine)silver(I) hexafluorophosphate
;
loop_
_publ_author_name
  'Alyea, Elmer C.'
  'Kannan, Shanmugaperumal'
  'Meehan, Paul R.'
_chemical_formula_moiety  'C6 H18 Ag P2 + , F6 P -'
_chemical_formula_sum  'C6 H18 Ag F6 P3'
_chemical_formula_iupac  '[Ag (C3 H9 P)2] P F6'
_chemical_formula_weight  404.98
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, z+1/2'
  'x, -y+1/2, z'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, -z-1/2'
  '-x, y-1/2, -z'
  'x-1/2, y, -z-1/2'
_cell_length_a  11.7912(12)
_cell_length_b  8.4725(7)
_cell_length_c  14.768(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1475.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.823
_diffrn_ambient_temperature  294.0(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
  Ag1 0.91326(3) 0.7500 0.38115(2) 0.05491(17) Uani d S 1 . . Ag
  P1 0.84665(10) 0.7500 0.53290(7) 0.0451(3) Uani d S 1 . . P
  P2 0.98427(9) 0.7500 0.23041(7) 0.0438(3) Uani d S 1 . . P
  C11 0.6948(4) 0.7500 0.5448(4) 0.0650(13) Uani d S 1 . . C
  H11A 0.6753 0.7500 0.6079 0.098 Uiso calc SR 1 . . H
  H11B 0.6641 0.6575 0.5164 0.098 Uiso calc PR 0.50 . . H
  H11C 0.6641 0.8425 0.5164 0.098 Uiso calc PR 0.50 . . H
  C12 0.8910(3) 0.5820(5) 0.5993(2) 0.0665(9) Uani d . 1 . . C
  H12A 0.9722 0.5734 0.5974 0.100 Uiso calc R 1 . . H
  H12B 0.8578 0.4877 0.5749 0.100 Uiso calc R 1 . . H
  H12C 0.8668 0.5955 0.6608 0.100 Uiso calc R 1 . . H
  C21 1.1381(4) 0.7500 0.2213(4) 0.0619(12) Uani d S 1 . . C
  H21A 1.1595 0.7500 0.1586 0.093 Uiso calc SR 1 . . H
  H21B 1.1680 0.6575 0.2503 0.093 Uiso calc PR 0.50 . . H
  H21C 1.1680 0.8425 0.2503 0.093 Uiso calc PR 0.50 . . H
  C22 0.9411(3) 0.9190(5) 0.1643(3) 0.0774(11) Uani d . 1 . . C
  H22A 0.9627 1.0141 0.1953 0.116 Uiso calc R 1 . . H
  H22B 0.8604 0.9173 0.1563 0.116 Uiso calc R 1 . . H
  H22C 0.9775 0.9156 0.1062 0.116 Uiso calc R 1 . . H
  P3 0.73940(12) 0.2500 0.38863(9) 0.0618(3) Uani d SD 1 . . P
  F1 0.8347(5) 0.2500 0.4604(4) 0.173(3) Uani d SD 1 . . F
  F2 0.6456(5) 0.2500 0.3162(3) 0.161(2) Uani d SD 1 . . F
  F3 0.6751(7) 0.3749(10) 0.4426(5) 0.147(4) Uani d PD 0.50 . . F
  F4 0.8003(7) 0.3803(11) 0.3375(7) 0.199(7) Uani d PD 0.50 . . F
  F5 0.6516(8) 0.2500 0.4632(6) 0.268(14) Uani d SPD 0.50 . . F
  F6 0.8288(8) 0.2500 0.3135(6) 0.201(8) Uani d SPD 0.50 . . F
  F7 0.7402(7) 0.4304(6) 0.3892(6) 0.182(7) Uani d PD 0.50 . . F
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 0.0575(2) 0.0660(3) 0.0412(2) 0.000 0.00881(13) 0.000
  P1 0.0579(6) 0.0394(5) 0.0379(5) 0.000 0.0034(4) 0.000
  P2 0.0423(5) 0.0493(6) 0.0398(5) 0.000 0.0028(4) 0.000
  C11 0.070(3) 0.063(3) 0.062(3) 0.000 0.014(2) 0.000
  C12 0.093(3) 0.0504(19) 0.0560(17) 0.0090(18) -0.0044(17) 0.0068(16)
  C21 0.045(2) 0.075(3) 0.066(3) 0.000 0.008(2) 0.000
  C22 0.074(2) 0.081(3) 0.077(2) 0.014(2) 0.0010(19) 0.027(2)
  P3 0.0742(8) 0.0502(7) 0.0609(7) 0.000 -0.0089(6) 0.000
  F1 0.185(5) 0.138(4) 0.195(6) 0.000 -0.118(5) 0.000
  F2 0.179(5) 0.181(6) 0.122(4) 0.000 -0.074(4) 0.000
  F3 0.184(9) 0.123(9) 0.133(6) 0.052(7) 0.012(6) -0.050(6)
  F4 0.185(10) 0.137(11) 0.275(15) -0.059(8) 0.054(10) 0.085(10)
  F5 0.34(3) 0.23(2) 0.23(2) 0.000 0.21(2) 0.000
  F6 0.213(17) 0.24(2) 0.147(12) 0.000 0.081(12) 0.000
  F7 0.248(15) 0.052(4) 0.247(16) 0.015(7) -0.095(12) 0.004(7)
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 P1 . 2.3746(12) y
  Ag1 P2 . 2.3784(12) y
  P1 C11 . 1.799(5) y
  P1 C12 3_565 1.806(4) ?
  P1 C12 . 1.806(4) y
  P2 C22 . 1.806(4) y
  P2 C22 3_565 1.806(4) ?
  P2 C21 . 1.819(4) y
  C11 H11A . 0.96 ?
  C11 H11B . 0.96 ?
  C11 H11C . 0.96 ?
  C12 H12A . 0.96 ?
  C12 H12B . 0.96 ?
  C12 H12C . 0.96 ?
  C21 H21A . 0.96 ?
  C21 H21B . 0.96 ?
  C21 H21C . 0.96 ?
  C22 H22A . 0.96 ?
  C22 H22B . 0.96 ?
  C22 H22C . 0.96 ?
  P3 F5 . 1.512(7) ?
  P3 F4 3 1.518(6) ?
  P3 F4 . 1.518(6) ?
  P3 F3 3 1.526(5) ?
  P3 F3 . 1.526(5) ?
  P3 F7 3 1.528(5) ?
  P3 F7 . 1.528(5) ?
  P3 F6 . 1.531(7) ?
  P3 F2 . 1.539(4) ?
  P3 F1 . 1.544(4) ?
_cod_database_code 2012835