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#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002060.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_2002060
loop_
_publ_author_name
'Blake, A. J.'
'Halcrow, M. A.'
'Schr\"oder, M.'
_publ_section_title
;
 [Rh([9]aneS~3~)(CO)(PPh~3~)]^+^.PF~6~^{-^}
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              85
_journal_page_last               87
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C25 H27 O1 P1 Rh1 S3,F6 P1'
_chemical_formula_sum            'C25 H27 F6 O P2 Rh S3'
_[local]_cod_chemical_formula_sum_orig 'C25 H27 F6 O1 P2 Rh1 S3'
_chemical_formula_weight         718.45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4367(8)
_cell_length_b                   12.7190(6)
_cell_length_c                   18.0229(8)
_cell_volume                     2850.9
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.968
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             1448
_[local]_cod_data_source_file    ha0111.cif
_[local]_cod_data_source_block   ha0111_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  'P nma'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rh .10867(7) .2500 .13271(4) .0445(5)
S(1) .2894(3) .2500 .16778(17) .0637(16)
C(2) .3541(3) .3442(7) .1054(4) .054(2)
C(12) .3326(6) .3778(4) .1320(5) .064(2)
C(3) .2758(6) .4322(4) .0872(5) .068(2)
C(13) .3057(2) .3853(8) .0500(4) .074(2)
S(4) .15987(18) .37829(17) .03763(13) .0654(12)
C(5) .2304(9) .30018(10) -.0323(5) .124(3)
C(15) .1678(10) .30013(10) -.04745(19) .046(2)
P -.0708(2) .2500 .10245(16) .0411(14)
C(21) -.2535(4) .3784(3) .1130(3) .070(2)
C(22) -.3128(4) .4624(3) .1414(3) .095(2)
C(23) -.2651(4) .5326(3) .1909(3) .108(2)
C(24) -.1582(4) .5188(3) .2121(3) .106(2)
C(25) -.0989(4) .4349(3) .1837(3) .073(2)
C(26) -.1465(4) .3646(3) .1342(3) .048(2)
C(31) -.0935(5) .3436(3) -.0364(3) .053(2)
C(32) -.0953(5) .3428(3) -.1138(3) .068(2)
C(33) -.0966(5) .2500 -.1520(3) .072(2)
C(34) -.0923(5) .2500 .0025(3) .041(2)
C .0719(9) .2500 .2309(6) .065(2)
O .0521(7) .2500 .2921(4) .092(2)
P(1) .0478(3) .2500 -.3979(2) .0773(18)
F(1) -.0533(19) .2500 -.4265(18) .373(3)
F(2) .1549(13) .2500 -.4343(14) .186(3)
F(3) -.0644(13) .2500 -.3638(11) .153(3)
F(4) .0916(18) .2500 -.3174(9) .171(3)
F(5) .0038(16) .1405(13) -.3933(14) .264(3)
F(6) .1302(14) .1607(13) -.4068(12) .219(3)
F(7) .0203(15) .18961(15) -.4668(8) .247(3)
F(8) .012(2) .1809(19) -.3279(16) .162(3)
F(9) .0991(18) .1744(19) -.3531(14) .129(3)
H(2A) .3774 .3047 .0548 .0800
H(2B) .4245 .3766 .1319 .0800
H(12A) .4183 .3862 .1395 .0800
H(12B) .2915 .4397 .1617 .0800
H(3A) .3153 .4900 .0528 .0800
H(3B) .2491 .4689 .1381 .0800
H(13A) .3434 .3210 .0207 .0800
H(13B) .3351 .4590 .0282 .0800
H(5A) .3097 .2805 -.0122 .0800
H(5B) .2373 .3451 -.0830 .0800
H(15A) .2081 .3450 -.0900 .0800
H(15B) .0876 .2804 -.0658 .0800
H(21) -.2904 .3240 .0747 .0800
H(22) -.3956 .4730 .1250 .0800
H(23) -.3110 .5976 .2129 .0800
H(24) -.1212 .5732 .2504 .0800
H(25) -.0160 .4242 .2000 .0800
H(31) -.0926 .4174 -.0068 .0800
H(32) -.0958 .4160 -.1441 .0800
H(33) -.0973 .2499 -.2122 .0800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Rh S(1) 2.335(3)
Rh S(4) 2.450(2)
Rh P 2.297(2)
Rh C 1.828(9)
C O 1.129(11)
P C(26) 1.828(5)
P C(34) 1.822(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S(1) Rh S(4) 86.51(8)
S(1) Rh P 178.03(9)
S(1) Rh C 88.8(3)
S(4) Rh S(4') 83.50(8)
S(4) Rh P 94.96(8)
S(4) Rh C 137.9(3)
P Rh C 89.2(3)
Rh C O 178.0(8)
Rh S(1) C(2) 104.9(3)
Rh S(1) C(12) 100.8(3)
C(2) S(1) C(12') 103.6(3)
C(12) S(1) C(2') 103.6(3)
Rh S(4) C(3) 96.5(2)
Rh S(4) C(13) 101.8(3)
Rh S(4) C(5) 104.2(3)
Rh S(4) C(15) 103.8(3)
C(3) S(4) C(5) 99.3(4)
C(13) S(4) C(15) 94.3(4)
Rh P C(26) 115.26(18)
Rh P C(34) 112.18(18)
C(26) P C(26') 105.8(2)
C(26) P C(34) 103.5(2)
P C(26) C(21) 120.4(3)
P C(26) C(25) 119.4(3)
P C(34) C(31) 120.1(3)
P C(34) C(31') 119.0(3)
_cod_database_code 2002060