#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:46:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178754 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100869.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_4100869
loop_
_publ_author_name
'Arthur J. Esswein'
'Adam S. Veige'
'Daniel G.Nocera'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C8 H18 Cl2 F12 N4 P6 Rh2'
_chemical_formula_weight         860.80
_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                90.00
_cell_angle_beta                 92.084(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6730(13)
_cell_length_b                   9.1275(12)
_cell_length_c                   29.259(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2581.6(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    2.215
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.99861(2) 0.67445(2) 0.148262(7) 0.01382(7) Uani 1 1 d . . .
Rh2 Rh 0.83129(2) 0.89573(2) 0.113122(7) 0.01468(7) Uani 1 1 d . . .
Cl1 Cl 1.15997(9) 0.49373(9) 0.18238(3) 0.02811(17) Uani 1 1 d . . .
Cl2 Cl 0.86575(8) 0.49396(8) 0.10738(2) 0.02094(15) Uani 1 1 d . . .
P1 P 0.84470(9) 0.63221(10) 0.20318(3) 0.02037(16) Uani 1 1 d . . .
P2 P 1.12486(8) 0.83228(9) 0.18653(3) 0.01799(16) Uani 1 1 d . . .
P3 P 1.11379(8) 0.69878(10) 0.08350(3) 0.02120(17) Uani 1 1 d . . .
P4 P 0.65591(8) 0.79530(10) 0.14899(3) 0.02096(16) Uani 1 1 d . . .
P5 P 0.97480(8) 1.06056(9) 0.14244(3) 0.01620(15) Uani 1 1 d . . .
P6 P 0.87002(8) 0.80977(9) 0.04306(3) 0.01881(16) Uani 1 1 d . . .
F1 F 0.8326(2) 0.4699(3) 0.21799(8) 0.0353(5) Uani 1 1 d . . .
F2 F 0.8720(2) 0.6957(3) 0.25196(7) 0.0393(6) Uani 1 1 d . . .
F3 F 1.1233(2) 0.8196(2) 0.23938(7) 0.0299(5) Uani 1 1 d . . .
F4 F 1.2828(2) 0.8147(2) 0.18221(9) 0.0337(5) Uani 1 1 d . . .
F5 F 1.2355(2) 0.8102(3) 0.08249(8) 0.0440(6) Uani 1 1 d . . .
F6 F 1.1974(3) 0.5618(3) 0.06983(8) 0.0416(6) Uani 1 1 d . . .
F7 F 0.5364(2) 0.7148(3) 0.12141(8) 0.0375(5) Uani 1 1 d . . .
F8 F 0.5565(2) 0.9055(3) 0.17308(8) 0.0373(5) Uani 1 1 d . . .
F9 F 0.9129(2) 1.1870(2) 0.17122(7) 0.0276(4) Uani 1 1 d . . .
F10 F 1.0553(2) 1.1647(2) 0.11020(7) 0.0281(4) Uani 1 1 d . . .
F11 F 0.8697(2) 0.9242(2) 0.00293(7) 0.0292(4) Uani 1 1 d . . .
F12 F 0.7730(2) 0.6985(2) 0.01616(7) 0.0305(5) Uani 1 1 d . . .
N1 N 0.6822(3) 0.6745(3) 0.19145(9) 0.0232(6) Uani 1 1 d . . .
N2 N 1.1053(3) 1.0083(3) 0.17788(9) 0.0193(5) Uani 1 1 d . . .
N3 N 1.0238(3) 0.7309(3) 0.03572(9) 0.0221(5) Uani 1 1 d . . .
N4 N 0.6287(3) 1.1470(3) 0.08631(10) 0.0252(6) Uani 1 1 d . . .
C1 C 0.5664(4) 0.6205(5) 0.21891(13) 0.0354(9) Uani 1 1 d . . .
H1A H 0.5940 0.5321 0.2345 0.053 Uiso 1 1 calc R . .
H1B H 0.4874 0.6010 0.1990 0.053 Uiso 1 1 calc R . .
H1C H 0.5430 0.6936 0.2409 0.053 Uiso 1 1 calc R . .
C2 C 1.2044(4) 1.1147(4) 0.19971(12) 0.0241(6) Uani 1 1 d . . .
H2A H 1.2251 1.0857 0.2307 0.036 Uiso 1 1 calc R . .
H2B H 1.1638 1.2107 0.1993 0.036 Uiso 1 1 calc R . .
H2C H 1.2881 1.1163 0.1831 0.036 Uiso 1 1 calc R . .
C3 C 1.0755(5) 0.6942(5) -0.01027(12) 0.0354(9) Uani 1 1 d . . .
H3A H 1.1335 0.7721 -0.0205 0.053 Uiso 1 1 calc R . .
H3B H 0.9985 0.6819 -0.0315 0.053 Uiso 1 1 calc R . .
H3C H 1.1279 0.6050 -0.0084 0.053 Uiso 1 1 calc R . .
C4 C 0.7060(3) 1.0546(4) 0.09424(11) 0.0223(6) Uani 1 1 d . . .
C5 C 0.5120(3) 1.2506(4) 0.08503(12) 0.0261(7) Uani 1 1 d . . .
C6 C 0.3823(4) 1.1585(5) 0.07705(16) 0.0380(9) Uani 1 1 d . . .
H6A H 0.3890 1.1046 0.0490 0.057 Uiso 1 1 calc R . .
H6B H 0.3028 1.2214 0.0750 0.057 Uiso 1 1 calc R . .
H6C H 0.3732 1.0914 0.1020 0.057 Uiso 1 1 calc R . .
C7 C 0.5130(4) 1.3275(5) 0.13123(16) 0.0387(9) Uani 1 1 d . . .
H7A H 0.5078 1.2558 0.1551 0.058 Uiso 1 1 calc R . .
H7B H 0.4350 1.3922 0.1323 0.058 Uiso 1 1 calc R . .
H7C H 0.5969 1.3828 0.1354 0.058 Uiso 1 1 calc R . .
C8 C 0.5322(4) 1.3585(5) 0.04627(16) 0.0394(9) Uani 1 1 d . . .
H8A H 0.6164 1.4123 0.0519 0.059 Uiso 1 1 calc R . .
H8B H 0.4556 1.4254 0.0445 0.059 Uiso 1 1 calc R . .
H8C H 0.5374 1.3061 0.0179 0.059 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.1727(8) . ?
Rh1 P3 2.2438(8) . ?
Rh1 P1 2.2630(8) . ?
Rh1 Cl2 2.3843(8) . ?
Rh1 Cl1 2.4578(8) . ?
Rh1 Rh2 2.7632(4) . ?
Rh2 C4 1.956(3) . ?
Rh2 P5 2.2000(8) . ?
Rh2 P4 2.2246(8) . ?
Rh2 P6 2.2394(8) . ?
P1 F1 1.549(2) . ?
P1 F2 1.554(2) . ?
P1 N1 1.643(3) . ?
P2 F4 1.546(2) . ?
P2 F3 1.551(2) . ?
P2 N2 1.636(3) . ?
P3 F6 1.549(2) . ?
P3 F5 1.557(2) . ?
P3 N3 1.646(3) . ?
P4 F7 1.568(2) . ?
P4 F8 1.576(2) . ?
P4 N1 1.674(3) . ?
P5 F9 1.561(2) . ?
P5 F10 1.566(2) . ?
P5 N2 1.674(3) . ?
P6 F11 1.571(2) . ?
P6 F12 1.574(2) . ?
P6 N3 1.673(3) . ?
N1 C1 1.486(4) . ?
N2 C2 1.492(4) . ?
N3 C3 1.491(4) . ?
N4 C4 1.145(4) . ?
N4 C5 1.472(4) . ?
C5 C8 1.521(5) . ?
C5 C6 1.521(5) . ?
C5 C7 1.523(6) . ?
