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#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001853
loop_
_publ_author_name
'Staples, R. J.'
'King, C.'
'Khan, M. N. I.'
'Winpenny, R. E. P.'
'Fackler, Jnr, J. P.'
_publ_section_title
;
 Structures of bis(triphenylphosphine)gold(I) hexafluorophosphate,
 [Au(PPh~3~)~2~]PF~6~ (1), and bis(triphenylphosphine)gold(I) nitrate,
 [Au(PPh~3~)~2~]NO~3~ (2)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              472
_journal_page_last               475
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C36 H30 Au1 P2,F6 P1'
_chemical_formula_sum            'C36 H30 Au F6 P3'
_[local]_cod_chemical_formula_sum_orig 'C36 H30 Au1 F6 P3'
_chemical_formula_weight         866.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9270(10)
_cell_length_b                   20.086(5)
_cell_length_c                   17.500(5)
_cell_volume                     3465.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.428
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_F_000             1696
_[local]_cod_data_source_file    br1000.cif
_[local]_cod_data_source_block   br1000_structure_1_of_2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .07060(10) .72140(10) .52160(10) .0550(10)
P(1) -.0642(3) .79150(10) .4403(2) .0500(10)
P(2) .2035(3) .64770(10) .59860(10) .0520(10)
C(11) -.2845(7) .8718(3) .4646(4) .072(5)
C(12) -.4077(7) .8841(3) .4929(4) .077(5)
C(13) -.4692(7) .8343(3) .5322(4) .076(5)
C(14) -.4074(7) .7721(3) .5431(4) .089(6)
C(15) -.2842(7) .7597(3) .5148(4) .070(5)
C(16) -.2227(7) .8096(3) .4756(4) .048(3)
C(21) .1140(7) .8934(3) .4818(3) .070(4)
C(22) .1789(7) .9539(3) .4718(3) .093(6)
C(23) .1462(7) .9905(3) .4044(3) .102(6)
C(24) .0486(7) .9667(3) .3471(3) .094(6)
C(25) -.0163(7) .9063(3) .3571(3) .071(5)
C(26) .0164(7) .8696(3) .4244(3) .051(4)
C(31) .0004(6) .7301(4) .3088(4) .076(5)
C(32) -.0273(6) .6969(4) .2387(4) .093(6)
C(33) -.1613(6) .6871(4) .2067(4) .111(7)
C(34) -.2676(6) .7106(4) .2449(4) .147(9)
C(35) -.2398(6) .7437(4) .3150(4) .113(7)
C(36) -.1058(6) .7535(4) .3470(4) .056(4)
C(41) .3040(7) .7453(3) .7003(4) .066(4)
C(42) .3616(7) .7695(3) .7714(4) .086(5)
C(43) .3785(7) .7272(3) .8351(4) .083(5)
C(44) .3378(7) .6608(3) .8277(4) .082(5)
C(45) .2802(7) .6367(3) .7565(4) .067(4)
C(46) .2632(7) .6789(3) .6928(4) .053(4)
C(51) .3507(8) .6231(4) .4781(4) .079(5)
C(52) .4661(8) .6038(4) .4453(4) .108(7)
C(53) .5844(8) .5870(4) .4924(4) .121(8)
C(54) .5874(8) .5895(4) .5723(4) .124(8)
C(55) .4719(8) .6088(4) .6050(4) .078(5)
C(56) .3536(8) .6256(4) .5580(4) .059(4)
C(61) -.0236(7) .5726(4) .6204(6) .166(10)
C(62) -.0918(7) .5140(4) .6346(6) .200(11)
C(63) -.0217(7) .4537(4) .6415(6) .127(8)
C(64) .1167(7) .4520(4) .6340(6) .153(10)
C(65) .1849(7) .5106(4) .6198(6) .133(8)
C(66) .1147(7) .5709(4) .6129(6) .060(4)
P(3) .4048(3) .9695(2) .7035(2) .087(2)
F(1) .3374(10) .9487(4) .7728(4) .212(7)
F(2) .5114(18) 1.0069(12) .7555(6) .24(2)
F(3) .492(2) .9076(7) .7115(11) .177(17)
F(4) .2980(18) .9321(12) .6518(6) .34(3)
F(5) .318(2) 1.0314(7) .6956(11) .20(2)
F(6) .4719(10) .9903(4) .6341(5) .212(7)
F(2a) .397(3) .8987(4) .6743(10) .20(2)
F(3a) .2673(7) .9838(15) .6600(8) .21(2)
F(4a) .413(3) 1.0404(4) .7328(10) .20(2)
F(5a) .5422(7) .9552(15) .7472(9) .26(3)
H(11) -.2421 .9061 .4376 ?
H(12) -.4502 .9269 .4854 ?
H(13) -.5540 .8427 .5517 ?
H(14) -.4497 .7377 .5702 ?
H(15) -.2416 .7169 .5224 ?
H(21) .1365 .8682 .5281 ?
H(22) .2460 .9702 .5112 ?
H(23) .1908 1.0321 .3976 ?
H(24) .0261 .9919 .3008 ?
H(25) -.0835 .8899 .3177 ?
H(31) .0927 .7368 .3308 ?
H(32) .0459 .6808 .2124 ?
H(33) -.1804 .6643 .1585 ?
H(34) -.3598 .7039 .2229 ?
H(35) -.3130 .7599 .3413 ?
H(41) .2923 .7743 .6564 ?
H(42) .3896 .8151 .7765 ?
H(43) .4182 .7439 .8841 ?
H(44) .3495 .6318 .8715 ?
H(45) .2521 .5910 .7514 ?
H(51) .2692 .6347 .4457 ?
H(52) .4641 .6021 .3904 ?
H(53) .6639 .5737 .4699 ?
H(54) .6688 .5780 .6047 ?
H(55) .4739 .6106 .6600 ?
H(61) -.0719 .6141 .6156 ?
H(62) -.1870 .5152 .6398 ?
H(63) -.0686 .4134 .6513 ?
H(64) .1649 .4105 .6387 ?
H(65) .2801 .5095 .6146 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au P(1) 2.314(2)
P(1) C(16) 1.793(7)
P(1) C(36) 1.807(8)
P(2) C(56) 1.780(9)
P(3) F(1) 1.512(9)
P(3) F(3) 1.511(17)
P(3) F(5) 1.511(18)
P(3) F(2a) 1.511(11)
P(3) F(4a) 1.511(11)
Au P(2) 2.309(2)
P(1) C(26) 1.797(7)
P(2) C(46) 1.799(7)
P(2) C(66) 1.808(9)
P(3) F(2) 1.511(17)
P(3) F(4) 1.511(18)
P(3) F(6) 1.512(10)
P(3) F(3a) 1.511(11)
P(3) F(5a) 1.511(11)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Au P(2) 177.40(10)
Au P(1) C(26) 113.0(2)
Au P(1) C(36) 110.7(3)
C(26) P(1) C(36) 106.8(3)
Au P(2) C(56) 112.0(3)
Au P(2) C(66) 111.9(3)
C(56) P(2) C(66) 106.7(4)
P(1) C(16) C(15) 118.5(2)
P(1) C(26) C(25) 121.8(2)
P(1) C(36) C(35) 121.9(2)
P(2) C(46) C(45) 121.1(2)
P(2) C(56) C(55) 120.7(2)
P(2) C(66) C(65) 120.4(3)
F(1) P(3) F(3) 90.0(9)
F(1) P(3) F(4) 89.9(7)
F(3) P(3) F(4) 90.0(11)
F(2) P(3) F(5) 90.0(11)
F(4) P(3) F(5) 90.0(11)
F(2) P(3) F(6) 90.2(7)
F(4) P(3) F(6) 90.0(6)
Au P(1) C(16) 112.3(2)
C(16) P(1) C(26) 107.5(3)
C(16) P(1) C(36) 106.2(3)
Au P(2) C(46) 114.5(2)
C(46) P(2) C(56) 104.6(3)
C(46) P(2) C(66) 106.5(4)
P(1) C(16) C(11) 121.5(2)
P(1) C(26) C(21) 118.2(2)
P(1) C(36) C(31) 118.0(2)
P(2) C(46) C(41) 118.7(2)
P(2) C(56) C(51) 119.3(2)
P(2) C(66) C(61) 119.6(3)
F(1) P(3) F(2) 90.0(7)
F(2) P(3) F(3) 90.0(11)
F(2) P(3) F(4) 180.0(16)
F(1) P(3) F(5) 90.0(9)
F(3) P(3) F(5) 180.0(15)
F(1) P(3) F(6) 180.0(10)
F(3) P(3) F(6) 90.0(9)
F(5) P(3) F(6) 90.0(9)
F(1) P(3) F(2a) 89.9(9)
F(3) P(3) F(2a) 42.5(12)
F(5) P(3) F(2a) 137.5(12)
F(1) P(3) F(3a) 89.9(7)
F(3) P(3) F(3a) 132.5(13)
F(5) P(3) F(3a) 47.5(13)
F(2a) P(3) F(3a) 90.0(15)
F(2) P(3) F(4a) 47.5(13)
F(4) P(3) F(4a) 132.5(13)
F(6) P(3) F(4a) 90.1(9)
F(3a) P(3) F(4a) 90.0(15)
F(2) P(3) F(5a) 42.5(14)
F(4) P(3) F(5a) 137.5(14)
F(6) P(3) F(5a) 90.2(7)
F(3a) P(3) F(5a) 180.0(18)
F(2) P(3) F(2a) 132.5(13)
F(4) P(3) F(2a) 47.5(13)
F(6) P(3) F(2a) 90.0(9)
F(2) P(3) F(3a) 137.5(14)
F(4) P(3) F(3a) 42.5(14)
F(6) P(3) F(3a) 89.9(7)
F(1) P(3) F(4a) 90.0(9)
F(3) P(3) F(4a) 137.5(12)
F(5) P(3) F(4a) 42.5(12)
F(2a) P(3) F(4a) 180.0(19)
F(1) P(3) F(5a) 90.0(7)
F(3) P(3) F(5a) 47.5(13)
F(5) P(3) F(5a) 132.5(13)
F(2a) P(3) F(5a) 90.0(15)
F(4a) P(3) F(5a) 90.0(15)
_cod_database_code 2001853