#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101589.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_8101589
loop_
_publ_author_name
'Alejandro, Felix'
'Guadalupe, Ana R.'
'Huang, Songping D.'
_publ_section_title
;
Crystal structure of 2,2'-bipyridine-(η⁴-cycloocta-1,5-diene)
rhodium(I) hexafluorophosphate, (C₁₈H₂₀N₂)RhPF₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              463
_journal_page_last               464
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C18 H20 F6 N2 P Rh'
_chemical_formula_weight         512.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.262(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0375(7)
_cell_length_b                   11.5621(9)
_cell_length_c                   17.714(1)
_cell_measurement_temperature    296(1)
_cell_volume                     1831.7(2)
_diffrn_ambient_temperature      273.2
_exptl_crystal_density_diffrn    1.857
_refine_ls_R_factor_obs          0.0349
_refine_ls_wR_factor_obs         0.0373
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101589
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Rh 0.25589(4) 0.30721(3) 0.41591(2) 0.0297(1) 1.000 . Uani d ?
P 0.0731(2) 0.1875(1) 0.66301(8) 0.0416(4) 1.000 . Uani d ?
F(1) -0.0374(5) 0.2810(3) 0.6224(3) 0.099(2) 1.000 . Uani d ?
F(2) 0.0639(6) 0.1211(4) 0.5856(2) 0.116(2) 1.000 . Uani d ?
F(3) -0.0667(5) 0.1135(4) 0.6799(3) 0.112(2) 1.000 . Uani d ?
F(4) 0.1778(4) 0.0904(3) 0.7047(2) 0.076(1) 1.000 . Uani d ?
F(5) 0.0755(6) 0.2483(4) 0.7418(2) 0.112(2) 1.000 . Uani d ?
F(6) 0.2096(5) 0.2555(6) 0.6480(3) 0.157(3) 1.000 . Uani d ?
N(1) 0.4509(4) 0.2065(3) 0.4339(2) 0.032(1) 1.000 . Uani d ?
N(2) 0.3645(4) 0.3768(3) 0.5180(2) 0.032(1) 1.000 . Uani d ?
C(1) 0.4907(6) 0.1220(5) 0.3886(3) 0.043(2) 1.000 . Uani d ?
C(2) 0.6105(6) 0.0493(5) 0.4099(3) 0.043(2) 1.000 . Uani d ?
C(3) 0.6936(6) 0.0641(5) 0.4807(3) 0.046(2) 1.000 . Uani d ?
C(4) 0.6581(6) 0.1524(5) 0.5270(3) 0.040(2) 1.000 . Uani d ?
C(5) 0.5363(5) 0.2239(4) 0.5022(3) 0.030(1) 1.000 . Uani d ?
C(6) 0.4915(5) 0.3229(4) 0.5479(3) 0.031(1) 1.000 . Uani d ?
C(7) 0.5741(6) 0.3589(5) 0.6152(3) 0.041(2) 1.000 . Uani d ?
C(8) 0.5266(6) 0.4513(5) 0.6540(3) 0.047(2) 1.000 . Uani d ?
C(9) 0.3965(6) 0.5064(5) 0.6245(3) 0.044(2) 1.000 . Uani d ?
C(10) 0.3195(6) 0.4667(5) 0.5572(3) 0.043(2) 1.000 . Uani d ?
C(11) 0.1310(6) 0.1848(5) 0.3416(3) 0.044(2) 1.000 . Uani d ?
C(12) 0.1901(6) 0.2680(5) 0.2984(3) 0.040(2) 1.000 . Uani d ?
C(13) 0.0981(7) 0.3642(6) 0.2564(3) 0.062(2) 1.000 . Uani d ?
C(14) 0.0523(8) 0.4581(5) 0.3040(3) 0.065(2) 1.000 . Uani d ?
C(15) 0.0957(6) 0.4427(5) 0.3896(3) 0.040(2) 1.000 . Uani d ?
C(16) 0.0371(6) 0.3599(5) 0.4326(3) 0.041(2) 1.000 . Uani d ?
C(17) -0.0772(7) 0.2727(6) 0.4001(5) 0.081(3) 1.000 . Uani d ?
C(18) -0.0302(7) 0.1798(6) 0.3562(5) 0.083(3) 1.000 . Uani d ?
H(1) 0.4371 0.1322 0.3326 0.052 1.000 . Uiso c ?
H(2) 0.6362 -0.0256 0.3737 0.052 1.000 . Uiso c ?
H(3) 0.7928 0.0154 0.5047 0.052 1.000 . Uiso c ?
H(4) 0.7160 0.1659 0.5836 0.052 1.000 . Uiso c ?
H(5) 0.6695 0.3107 0.6318 0.052 1.000 . Uiso c ?
H(6) 0.5802 0.4735 0.7026 0.052 1.000 . Uiso c ?
H(7) 0.3611 0.5779 0.6486 0.052 1.000 . Uiso c ?
H(8) 0.2232 0.5102 0.5331 0.052 1.000 . Uiso c ?
H(9) 0.1811 0.0990 0.3477 0.052 1.000 . Uiso c ?
H(10) 0.2938 0.2505 0.2776 0.052 1.000 . Uiso c ?
H(11) 0.1552 0.3973 0.2209 0.075 1.000 . Uiso c ?
H(12) 0.0098 0.3305 0.2296 0.075 1.000 . Uiso c ?
H(13) 0.0968 0.5279 0.2897 0.078 1.000 . Uiso c ?
H(14) -0.0535 0.4650 0.2938 0.078 1.000 . Uiso c ?
H(15) 0.1491 0.5174 0.4239 0.052 1.000 . Uiso c ?
H(16) 0.0459 0.3578 0.4890 0.052 1.000 . Uiso c ?
H(17) -0.1188 0.2398 0.4411 0.098 1.000 . Uiso c ?
H(18) -0.1526 0.3134 0.3674 0.098 1.000 . Uiso c ?
H(19) -0.0427 0.1100 0.3832 0.099 1.000 . Uiso c ?
H(20) -0.0926 0.1785 0.3086 0.099 1.000 . Uiso c ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N(1) 2.098(4) . . yes
Rh N(2) 2.091(4) . . yes
Rh C(11) 2.140(5) . . yes
Rh C(12) 2.130(5) . . yes
Rh C(15) 2.138(5) . . yes
Rh C(16) 2.130(5) . . yes
P F(1) 1.573(4) . . yes
P F(2) 1.564(4) . . yes
P F(3) 1.589(4) . . yes
P F(4) 1.582(4) . . yes
P F(5) 1.561(4) . . yes
P F(6) 1.518(4) . . yes
N(1) C(1) 1.345(6) . . yes
N(1) C(5) 1.354(6) . . yes
N(2) C(6) 1.345(6) . . yes
N(2) C(10) 1.345(6) . . yes
C(1) C(2) 1.380(7) . . yes
C(1) H(1) 1.05 . . no
C(2) C(3) 1.375(7) . . yes
C(2) H(2) 1.12 . . no
C(3) C(4) 1.377(7) . . yes
C(3) H(3) 1.09 . . no
C(4) C(5) 1.396(7) . . yes
C(4) H(4) 1.07 . . no
C(5) C(6) 1.491(6) . . yes
C(6) C(7) 1.377(6) . . yes
C(7) C(8) 1.372(7) . . yes
C(7) H(5) 1.03 . . no
C(8) C(9) 1.372(7) . . yes
C(8) H(6) 0.96 . . no
C(9) C(10) 1.370(7) . . yes
C(9) H(7) 1.00 . . no
C(10) H(8) 1.04 . . no
C(11) C(12) 1.383(7) . . yes
C(11) C(18) 1.518(8) . . yes
C(11) H(9) 1.09 . . no
C(12) C(13) 1.519(8) . . yes
C(12) H(10) 1.07 . . no
C(13) C(14) 1.470(8) . . yes
C(13) H(11) 0.95 . . no
C(13) H(12) 0.95 . . no
C(14) C(15) 1.521(7) . . yes
C(14) H(13) 0.95 . . no
C(14) H(14) 0.95 . . no
C(15) C(16) 1.376(7) . . yes
C(15) H(15) 1.12 . . no
C(16) C(17) 1.498(8) . . yes
C(16) H(16) 0.99 . . no
C(17) C(18) 1.426(9) . . yes
C(17) H(17) 0.94 . . no
C(17) H(18) 0.95 . . no
C(18) H(19) 0.95 . . no
C(18) H(20) 0.95 . . no
