#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100550.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_4100550
loop_
_publ_author_name
'Barybin, Mikhail V.'
'Chisholm, Malcolm H.'
'Dalal, Naresh S.'
'Holovics, Thomas C.'
'Patmore Nathan J.'
'Robinson, Randall E.'
'Zipse David J.'
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C48 H40 F2 P3 Rh'
_chemical_formula_weight         850.62
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 99.343(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.865(4)
_cell_length_b                   10.424(3)
_cell_length_c                   29.519(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3906.1(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.446
_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/c'
_cod_database_code               4100550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.202015(14) 0.260184(16) 0.369374(6) 0.02937(6) Uani 1 1 d . . .
F1 F 0.35593(11) 0.20068(13) 0.46284(4) 0.0388(3) Uani 1 1 d . . .
F2 F 0.06025(11) 0.30775(14) 0.33159(4) 0.0414(3) Uani 1 1 d . . .
P1 P 0.35344(5) 0.22239(6) 0.40849(2) 0.03183(14) Uani 1 1 d . . .
P2 P 0.11670(5) 0.16833(5) 0.423596(19) 0.02839(13) Uani 1 1 d . . .
P3 P 0.25670(5) 0.34103(6) 0.30382(2) 0.03483(15) Uani 1 1 d . . .
C1 C 0.45218(19) 0.3487(2) 0.41481(8) 0.0338(5) Uani 1 1 d . . .
C2 C 0.5536(2) 0.3345(2) 0.40609(8) 0.0383(6) Uani 1 1 d . . .
H2A H 0.5739 0.2571 0.3946 0.046 Uiso 1 1 calc R . .
C3 C 0.6260(2) 0.4345(2) 0.41424(9) 0.0435(6) Uani 1 1 d . . .
H3A H 0.6938 0.4240 0.4077 0.052 Uiso 1 1 calc R . .
C4 C 0.5973(2) 0.5489(2) 0.43192(9) 0.0432(6) Uani 1 1 d . . .
H4A H 0.6464 0.6147 0.4384 0.052 Uiso 1 1 calc R . .
C5 C 0.4963(2) 0.5656(3) 0.44002(11) 0.0531(7) Uani 1 1 d . . .
H5A H 0.4764 0.6433 0.4515 0.064 Uiso 1 1 calc R . .
C6 C 0.4243(2) 0.4678(2) 0.43117(10) 0.0500(7) Uani 1 1 d . . .
H6A H 0.3555 0.4811 0.4361 0.060 Uiso 1 1 calc R . .
C7 C 0.42516(19) 0.0789(2) 0.39722(8) 0.0349(5) Uani 1 1 d . . .
C8 C 0.5039(2) 0.0249(2) 0.43002(9) 0.0419(6) Uani 1 1 d . . .
H8A H 0.5223 0.0650 0.4583 0.050 Uiso 1 1 calc R . .
C9 C 0.5544(2) -0.0859(3) 0.42111(10) 0.0512(7) Uani 1 1 d . . .
H9A H 0.6057 -0.1212 0.4435 0.061 Uiso 1 1 calc R . .
C10 C 0.5289(2) -0.1446(3) 0.37895(10) 0.0541(7) Uani 1 1 d . . .
H10A H 0.5639 -0.2190 0.3727 0.065 Uiso 1 1 calc R . .
C11 C 0.4522(2) -0.0940(3) 0.34607(9) 0.0536(7) Uani 1 1 d . . .
H11A H 0.4358 -0.1338 0.3176 0.064 Uiso 1 1 calc R . .
C12 C 0.3990(2) 0.0163(2) 0.35527(8) 0.0430(6) Uani 1 1 d . . .
H12A H 0.3455 0.0487 0.3333 0.052 Uiso 1 1 calc R . .
C13 C -0.02118(18) 0.1282(2) 0.40207(7) 0.0290(5) Uani 1 1 d . . .
C14 C -0.0885(2) 0.2279(2) 0.38539(8) 0.0352(5) Uani 1 1 d . . .
H14A H -0.0626 0.3112 0.3854 0.042 Uiso 1 1 calc R . .
C15 C -0.1932(2) 0.2046(3) 0.36877(8) 0.0431(6) Uani 1 1 d . . .
H15A H -0.2377 0.2720 0.3579 0.052 Uiso 1 1 calc R . .
C16 C -0.2320(2) 0.0811(3) 0.36831(8) 0.0462(7) Uani 1 1 d . . .
H16A H -0.3025 0.0649 0.3569 0.055 Uiso 1 1 calc R . .
C17 C -0.1662(2) -0.0175(3) 0.38464(8) 0.0483(7) Uani 1 1 d . . .
H17A H -0.1927 -0.1005 0.3848 0.058 Uiso 1 1 calc R . .
C18 C -0.0613(2) 0.0049(2) 0.40080(8) 0.0384(6) Uani 1 1 d . . .
H18A H -0.0171 -0.0634 0.4110 0.046 Uiso 1 1 calc R . .
C19 C 0.10169(18) 0.2667(2) 0.47333(7) 0.0301(5) Uani 1 1 d . . .
C20 C 0.15418(19) 0.3834(2) 0.47975(8) 0.0379(6) Uani 1 1 d . . .
H20A H 0.1981 0.4089 0.4593 0.045 Uiso 1 1 calc R . .
C21 C 0.1420(2) 0.4619(3) 0.51597(9) 0.0475(7) Uani 1 1 d . . .
H21A H 0.1772 0.5400 0.5197 0.057 Uiso 1 1 calc R . .
C22 C 0.0779(2) 0.4252(3) 0.54661(9) 0.0491(7) Uani 1 1 d . . .
H22A H 0.0713 0.4775 0.5715 0.059 Uiso 1 1 calc R . .
C23 C 0.0232(2) 0.3102(3) 0.54058(8) 0.0481(7) Uani 1 1 d . . .
H23A H -0.0210 0.2859 0.5611 0.058 Uiso 1 1 calc R . .
C24 C 0.0346(2) 0.2319(2) 0.50393(8) 0.0384(6) Uani 1 1 d . . .
H24A H -0.0028 0.1553 0.4996 0.046 Uiso 1 1 calc R . .
C25 C 0.17489(18) 0.0167(2) 0.44720(7) 0.0302(5) Uani 1 1 d . . .
C26 C 0.19567(19) -0.0127(2) 0.49355(8) 0.0343(5) Uani 1 1 d . . .
H26A H 0.1755 0.0440 0.5148 0.041 Uiso 1 1 calc R . .
C27 C 0.2461(2) -0.1258(2) 0.50838(8) 0.0402(6) Uani 1 1 d . . .
H27A H 0.2591 -0.1445 0.5396 0.048 Uiso 1 1 calc R . .
C28 C 0.2774(2) -0.2109(2) 0.47773(9) 0.0403(6) Uani 1 1 d . . .
H28A H 0.3117 -0.2865 0.4881 0.048 Uiso 1 1 calc R . .
C29 C 0.2577(2) -0.1834(2) 0.43132(9) 0.0430(6) Uani 1 1 d . . .
H29A H 0.2787 -0.2405 0.4103 0.052 Uiso 1 1 calc R . .
C30 C 0.2064(2) -0.0703(2) 0.41602(8) 0.0382(6) Uani 1 1 d . . .
H30A H 0.1929 -0.0524 0.3848 0.046 Uiso 1 1 calc R . .
C31 C 0.1970(2) 0.4995(2) 0.29242(8) 0.0409(6) Uani 1 1 d . . .
C32 C 0.1762(3) 0.5706(3) 0.33046(10) 0.0586(8) Uani 1 1 d . . .
H32A H 0.1923 0.5350 0.3597 0.070 Uiso 1 1 calc R . .
C33 C 0.1322(3) 0.6930(3) 0.32549(11) 0.0660(9) Uani 1 1 d . . .
H33A H 0.1176 0.7381 0.3509 0.079 Uiso 1 1 calc R . .
C34 C 0.1106(3) 0.7458(3) 0.28223(13) 0.0687(10) Uani 1 1 d . . .
H34A H 0.0838 0.8287 0.2785 0.082 Uiso 1 1 calc R . .
C35 C 0.1283(3) 0.6768(3) 0.24447(12) 0.0719(10) Uani 1 1 d . . .
H35A H 0.1123 0.7133 0.2154 0.086 Uiso 1 1 calc R . .
C36 C 0.1698(2) 0.5527(3) 0.24909(9) 0.0590(8) Uani 1 1 d . . .
H36A H 0.1791 0.5061 0.2232 0.071 Uiso 1 1 calc R . .
C37 C 0.2105(2) 0.2394(2) 0.25393(8) 0.0375(6) Uani 1 1 d . . .
C38 C 0.1394(2) 0.1403(2) 0.25808(8) 0.0431(6) Uani 1 1 d . . .
H38A H 0.1160 0.1279 0.2859 0.052 Uiso 1 1 calc R . .
C39 C 0.1033(2) 0.0602(3) 0.22135(9) 0.0502(7) Uani 1 1 d . . .
H39A H 0.0558 -0.0052 0.2246 0.060 Uiso 1 1 calc R . .
C40 C 0.1381(2) 0.0779(3) 0.17999(9) 0.0517(7) Uani 1 1 d . . .
H40A H 0.1141 0.0244 0.1553 0.062 Uiso 1 1 calc R . .
C41 C 0.2077(2) 0.1738(3) 0.17535(8) 0.0499(7) Uani 1 1 d . . .
H41A H 0.2306 0.1855 0.1473 0.060 Uiso 1 1 calc R . .
C42 C 0.2447(2) 0.2543(2) 0.21197(8) 0.0444(6) Uani 1 1 d . . .
H42A H 0.2928 0.3187 0.2084 0.053 Uiso 1 1 calc R . .
C43 C 0.3937(2) 0.3703(3) 0.29720(8) 0.0409(6) Uani 1 1 d . . .
C44 C 0.4374(2) 0.4922(3) 0.30333(9) 0.0492(7) Uani 1 1 d . . .
H44A H 0.3965 0.5603 0.3107 0.059 Uiso 1 1 calc R . .
C45 C 0.5418(2) 0.5132(3) 0.29858(10) 0.0587(8) Uani 1 1 d . . .
H45A H 0.5705 0.5950 0.3030 0.070 Uiso 1 1 calc R . .
C46 C 0.6018(2) 0.4144(3) 0.28754(9) 0.0568(8) Uani 1 1 d . . .
H46A H 0.6712 0.4296 0.2839 0.068 Uiso 1 1 calc R . .
C47 C 0.5614(2) 0.2913(3) 0.28163(9) 0.0564(8) Uani 1 1 d . . .
H47A H 0.6033 0.2240 0.2745 0.068 Uiso 1 1 calc R . .
C48 C 0.4566(2) 0.2701(3) 0.28659(8) 0.0458(7) Uani 1 1 d . . .
H48A H 0.4286 0.1878 0.2827 0.055 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 F2 2.0385(14) . ?
Rh1 P1 2.1338(8) . ?
Rh1 P2 2.2921(7) . ?
Rh1 P3 2.3221(8) . ?
F1 P1 1.6155(14) . ?
P1 C7 1.816(3) . ?
P1 C1 1.818(2) . ?
P2 C19 1.826(2) . ?
P2 C13 1.833(2) . ?
P2 C25 1.837(2) . ?
P3 C31 1.829(3) . ?
P3 C43 1.830(3) . ?
P3 C37 1.834(2) . ?
C1 C2 1.378(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.375(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.373(4) . ?
C7 C12 1.392(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.371(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.372(4) . ?
C11 C12 1.387(4) . ?
C13 C18 1.383(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.379(4) . ?
C16 C17 1.368(4) . ?
C17 C18 1.376(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.395(3) . ?
C20 C21 1.375(3) . ?
C21 C22 1.373(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.382(3) . ?
C25 C26 1.385(3) . ?
C25 C30 1.398(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.373(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.390(3) . ?
C31 C36 1.386(3) . ?
C31 C32 1.407(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.377(4) . ?
C34 C35 1.376(5) . ?
C35 C36 1.398(4) . ?
C37 C42 1.389(3) . ?
C37 C38 1.397(3) . ?
C38 C39 1.388(3) . ?
C39 C40 1.379(4) . ?
C40 C41 1.364(4) . ?
C41 C42 1.390(4) . ?
C43 C48 1.388(4) . ?
C43 C44 1.389(4) . ?
C44 C45 1.389(4) . ?
C45 C46 1.359(4) . ?
C46 C47 1.384(4) . ?
C47 C48 1.398(4) . ?
