#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100864.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_4100864
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            'C27 H30 Cl2 F36 O12 P6 Rh2'
_chemical_formula_weight         1693.05
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.8123(8)
_cell_length_b                   23.8123(8)
_cell_length_c                   20.0571(13)
_cell_measurement_temperature    150(2)
_cell_volume                     11372.9(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.978
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_database_code               4100864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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 0.760873(8) 0.190276(8) 0.084381(10) 0.03012(5) Uani 1 1 d . . .
Cl1 Cl 0.70606(3) 0.20614(3) -0.01305(4) 0.04320(16) Uani 1 1 d . . .
P1 P 0.80640(3) 0.15795(3) 0.16931(4) 0.03257(13) Uani 1 1 d . . .
P2 P 0.67632(3) 0.18535(3) 0.13453(3) 0.03213(14) Uani 1 1 d . . .
P3 P 0.83247(3) 0.22639(3) 0.02372(4) 0.03460(15) Uani 1 1 d . . .
O1 O 0.77613(9) 0.10152(8) 0.19677(12) 0.0410(5) Uani 1 1 d . . .
O2 O 0.87110(8) 0.13774(8) 0.16210(12) 0.0418(5) Uani 1 1 d . . .
O3 O 0.67620(8) 0.17120(9) 0.21308(10) 0.0385(4) Uani 1 1 d . . .
O4 O 0.62919(9) 0.14348(10) 0.10535(11) 0.0433(5) Uani 1 1 d . . .
O5 O 0.89520(8) 0.22860(9) 0.05357(12) 0.0448(5) Uani 1 1 d . . .
O6 O 0.84340(10) 0.20658(9) -0.05205(12) 0.0489(6) Uani 1 1 d . . .
C1 C 0.81611(12) 0.20018(11) 0.24418(15) 0.0368(6) Uani 1 1 d . . .
H1A H 0.8470 0.1838 0.2710 0.044 Uiso 1 1 calc R . .
H1B H 0.7814 0.1985 0.2713 0.044 Uiso 1 1 calc R . .
C2 C 0.63546(15) 0.2500 0.1250 0.0370(8) Uani 1 2 d S . .
H2A H 0.6109 0.2459 0.0855 0.044 Uiso 0.50 1 calc PR . .
H2B H 0.6109 0.2541 0.1645 0.044 Uiso 0.50 1 calc PR . .
C3 C 0.79320(17) 0.07371(15) 0.2554(2) 0.0571(9) Uani 1 1 d . . .
H3A H 0.7778 0.0930 0.2951 0.069 Uiso 1 1 calc R . .
H3B H 0.8347 0.0735 0.2587 0.069 Uiso 1 1 calc R . .
C4 C 0.7713(2) 0.01492(16) 0.2517(3) 0.0836(16) Uani 1 1 d . . .
C5 C 0.88561(14) 0.10004(15) 0.1094(2) 0.0544(9) Uani 1 1 d . . .
H5A H 0.8987 0.1214 0.0700 0.065 Uiso 1 1 calc R . .
H5B H 0.8524 0.0776 0.0962 0.065 Uiso 1 1 calc R . .
C6 C 0.93141(16) 0.06207(17) 0.1341(3) 0.0735(14) Uani 1 1 d . . .
C7 C 0.62746(12) 0.17629(15) 0.25454(16) 0.0443(7) Uani 1 1 d . . .
H7A H 0.5940 0.1611 0.2314 0.053 Uiso 1 1 calc R . .
H7B H 0.6204 0.2162 0.2656 0.053 Uiso 1 1 calc R . .
C8 C 0.63910(17) 0.1435(2) 0.3163(2) 0.0629(10) Uani 1 1 d . . .
C9 C 0.64511(18) 0.09175(15) 0.0761(2) 0.0628(10) Uani 1 1 d . . .
H9A H 0.6818 0.0797 0.0944 0.075 Uiso 1 1 calc R . .
H9B H 0.6493 0.0966 0.0274 0.075 Uiso 1 1 calc R . .
C10 C 0.6029(3) 0.0487(2) 0.0897(3) 0.100(2) Uani 1 1 d . . .
C11 C 0.93985(13) 0.25828(17) 0.0214(2) 0.0613(11) Uani 1 1 d . . .
H11A H 0.9491 0.2927 0.0468 0.074 Uiso 1 1 calc R . .
H11B H 0.9282 0.2695 -0.0241 0.074 Uiso 1 1 calc R . .
C12 C 0.98954(16) 0.22109(19) 0.0178(3) 0.0758(15) Uani 1 1 d . . .
C13 C 0.82385(14) 0.15542(13) -0.07935(18) 0.0466(7) Uani 1 1 d . . .
H13A H 0.7970 0.1632 -0.1159 0.056 Uiso 1 1 calc R . .
H13B H 0.8040 0.1336 -0.0446 0.056 Uiso 1 1 calc R . .
C14 C 0.87240(19) 0.12203(15) -0.1056(2) 0.0613(11) Uani 1 1 d . . .
F1 F 0.71697(13) 0.01203(12) 0.2492(2) 0.1035(12) Uani 1 1 d . . .
F2 F 0.7884(2) -0.01354(16) 0.3053(3) 0.165(2) Uani 1 1 d . . .
F3 F 0.78998(19) -0.01187(12) 0.2001(3) 0.1407(19) Uani 1 1 d . . .
F4 F 0.91441(14) 0.03047(13) 0.1841(2) 0.1157(14) Uani 1 1 d . . .
F5 F 0.94683(13) 0.02770(13) 0.0846(2) 0.1087(12) Uani 1 1 d . . .
F6 F 0.97519(10) 0.09016(14) 0.15469(19) 0.0953(11) Uani 1 1 d . . .
F7 F 0.59929(12) 0.15315(14) 0.36175(12) 0.0824(8) Uani 1 1 d . . .
F8 F 0.64155(17) 0.08887(14) 0.30650(17) 0.1012(11) Uani 1 1 d . . .
F9 F 0.68764(11) 0.15854(16) 0.34452(12) 0.0899(9) Uani 1 1 d . . .
F10 F 0.5934(4) 0.0416(2) 0.1494(3) 0.212(4) Uani 1 1 d . . .
F11 F 0.6186(2) 0.00047(12) 0.0611(2) 0.1183(13) Uani 1 1 d . . .
F12 F 0.5553(2) 0.0641(2) 0.0629(4) 0.211(3) Uani 1 1 d . . .
F13 F 1.00365(14) 0.2022(2) 0.0768(3) 0.150(2) Uani 1 1 d . . .
F14 F 0.98311(15) 0.17561(17) -0.0149(3) 0.153(2) Uani 1 1 d . . .
F15 F 1.03406(10) 0.24786(15) -0.0045(2) 0.1138(13) Uani 1 1 d . . .
F16 F 0.90737(12) 0.15267(12) -0.14170(16) 0.0862(10) Uani 1 1 d . . .
F17 F 0.90117(12) 0.09719(12) -0.05754(16) 0.0847(9) Uani 1 1 d . . .
F18 F 0.85346(15) 0.08118(10) -0.14562(14) 0.0866(9) Uani 1 1 d . . .
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 P1 2.1608(7) . ?
Rh1 P2 2.2538(6) . ?
Rh1 P3 2.2641(7) . ?
Rh1 Cl1 2.3801(8) . ?
P1 O2 1.621(2) . ?
P1 O1 1.621(2) . ?
P1 C1 1.822(3) . ?
P2 O3 1.611(2) . ?
P2 O4 1.611(2) . ?
P2 C2 1.831(2) . ?
P3 O5 1.610(2) . ?
P3 O6 1.612(2) . ?
P3 C1 1.827(3) 14_454 ?
O1 C3 1.410(4) . ?
O2 C5 1.429(4) . ?
O3 C7 1.433(3) . ?
O4 C9 1.416(4) . ?
O5 C11 1.431(4) . ?
O6 C13 1.415(4) . ?
C1 P3 1.827(3) 14_454 ?
C2 P2 1.831(2) 14_454 ?
C3 C4 1.496(5) . ?
C4 F3 1.295(7) . ?
C4 F1 1.296(6) . ?
C4 F2 1.335(7) . ?
C5 C6 1.501(5) . ?
C6 F6 1.305(6) . ?
C6 F4 1.317(5) . ?
C6 F5 1.338(6) . ?
C7 C8 1.489(5) . ?
C8 F8 1.317(6) . ?
C8 F7 1.336(4) . ?
C8 F9 1.336(5) . ?
C9 C10 1.461(7) . ?
C10 F10 1.229(8) . ?
C10 F12 1.307(9) . ?
C10 F11 1.338(7) . ?
C11 C12 1.480(5) . ?
C12 F14 1.275(7) . ?
C12 F13 1.311(7) . ?
C12 F15 1.316(4) . ?
C13 C14 1.498(4) . ?
C14 F17 1.322(5) . ?
C14 F16 1.323(4) . ?
C14 F18 1.340(6) . ?
