#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100553.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_4100553
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 H41 F3 P3 Rh'
_chemical_formula_weight         870.63
_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                 95.7850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4782(9)
_cell_length_b                   20.1446(14)
_cell_length_c                   16.0477(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4013.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.441
_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               4100553
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 0.574805(10) 0.272854(6) 0.215513(9) 0.02262(5) Uani 1 1 d . . .
P1 P 0.41471(4) 0.23434(2) 0.20605(3) 0.02500(10) Uani 1 1 d . . .
P2 P 0.64128(4) 0.17535(2) 0.16386(3) 0.02364(10) Uani 1 1 d . . .
P3 P 0.52849(3) 0.37970(2) 0.25696(3) 0.02251(10) Uani 1 1 d . . .
F1 F 0.39642(8) 0.16446(5) 0.15819(7) 0.0336(2) Uani 1 1 d . . .
F2 F 0.72850(8) 0.31413(5) 0.22987(8) 0.0356(3) Uani 1 1 d . . .
C1 C 0.35974(14) 0.20962(9) 0.30159(12) 0.0268(4) Uani 1 1 d . . .
C2 C 0.27445(16) 0.16478(10) 0.29908(13) 0.0377(5) Uani 1 1 d . . .
H2A H 0.2411 0.1506 0.2477 0.045 Uiso 1 1 calc R . .
C3 C 0.23923(18) 0.14129(12) 0.37262(15) 0.0462(6) Uani 1 1 d . . .
H3A H 0.1821 0.1115 0.3705 0.055 Uiso 1 1 calc R . .
C4 C 0.28851(17) 0.16182(11) 0.44917(14) 0.0410(5) Uani 1 1 d . . .
H4A H 0.2650 0.1455 0.4984 0.049 Uiso 1 1 calc R . .
C5 C 0.37268(16) 0.20660(10) 0.45268(13) 0.0348(4) Uani 1 1 d . . .
H5A H 0.4051 0.2211 0.5042 0.042 Uiso 1 1 calc R . .
C6 C 0.40881(15) 0.22995(9) 0.37914(12) 0.0298(4) Uani 1 1 d . . .
H6A H 0.4664 0.2595 0.3817 0.036 Uiso 1 1 calc R . .
C7 C 0.30708(15) 0.27860(9) 0.14404(12) 0.0302(4) Uani 1 1 d . . .
C8 C 0.20886(15) 0.29365(10) 0.17240(15) 0.0386(5) Uani 1 1 d . . .
H8A H 0.1966 0.2841 0.2273 0.046 Uiso 1 1 calc R . .
C9 C 0.12821(18) 0.32328(11) 0.11821(18) 0.0540(7) Uani 1 1 d . . .
H9A H 0.0620 0.3334 0.1369 0.065 Uiso 1 1 calc R . .
C10 C 0.1469(2) 0.33729(12) 0.03765(17) 0.0594(8) Uani 1 1 d . . .
H10A H 0.0929 0.3569 0.0017 0.071 Uiso 1 1 calc R . .
C11 C 0.2443(2) 0.32289(12) 0.00902(16) 0.0575(7) Uani 1 1 d . . .
H11A H 0.2557 0.3324 -0.0461 0.069 Uiso 1 1 calc R . .
C12 C 0.32529(18) 0.29434(11) 0.06203(14) 0.0428(5) Uani 1 1 d . . .
H12A H 0.3919 0.2856 0.0431 0.051 Uiso 1 1 calc R . .
C13 C 0.78644(14) 0.17213(8) 0.15436(11) 0.0259(4) Uani 1 1 d . . .
C14 C 0.85756(16) 0.18890(10) 0.22348(13) 0.0376(5) Uani 1 1 d . . .
H14A H 0.8313 0.2047 0.2719 0.045 Uiso 1 1 calc R . .
C15 C 0.96744(17) 0.18211(11) 0.22028(15) 0.0471(6) Uani 1 1 d . . .
H15A H 1.0143 0.1928 0.2671 0.056 Uiso 1 1 calc R . .
C16 C 1.00839(16) 0.15993(10) 0.14909(14) 0.0408(5) Uani 1 1 d . . .
H16A H 1.0824 0.1561 0.1475 0.049 Uiso 1 1 calc R . .
C17 C 0.93965(15) 0.14350(10) 0.08056(13) 0.0367(5) Uani 1 1 d . . .
H17A H 0.9668 0.1285 0.0320 0.044 Uiso 1 1 calc R . .
C18 C 0.82902(15) 0.14919(10) 0.08338(12) 0.0337(4) Uani 1 1 d . . .
H18A H 0.7827 0.1374 0.0367 0.040 Uiso 1 1 calc R . .
C19 C 0.58369(14) 0.16198(9) 0.05587(11) 0.0268(4) Uani 1 1 d . . .
C20 C 0.59717(18) 0.21356(10) 0.00029(13) 0.0400(5) Uani 1 1 d . . .
H20A H 0.6372 0.2507 0.0185 0.048 Uiso 1 1 calc R . .
C21 C 0.5519(2) 0.21020(12) -0.08142(14) 0.0525(6) Uani 1 1 d . . .
H21A H 0.5621 0.2448 -0.1181 0.063 Uiso 1 1 calc R . .
C22 C 0.49148(18) 0.15586(13) -0.10919(14) 0.0492(6) Uani 1 1 d . . .
H22A H 0.4598 0.1541 -0.1641 0.059 Uiso 1 1 calc R . .
C23 C 0.47832(16) 0.10432(12) -0.05527(13) 0.0419(5) Uani 1 1 d . . .
H23A H 0.4384 0.0673 -0.0741 0.050 Uiso 1 1 calc R . .
C24 C 0.52407(14) 0.10686(10) 0.02715(12) 0.0315(4) Uani 1 1 d . . .
H24A H 0.5148 0.0716 0.0632 0.038 Uiso 1 1 calc R . .
C25 C 0.62410(14) 0.09822(8) 0.22122(11) 0.0264(4) Uani 1 1 d . . .
C26 C 0.66203(15) 0.03747(9) 0.19448(13) 0.0315(4) Uani 1 1 d . . .
H26A H 0.6940 0.0350 0.1447 0.038 Uiso 1 1 calc R . .
C27 C 0.65210(16) -0.01918(9) 0.24194(13) 0.0372(5) Uani 1 1 d . . .
H27A H 0.6777 -0.0595 0.2238 0.045 Uiso 1 1 calc R . .
C28 C 0.60449(17) -0.01633(10) 0.31594(14) 0.0412(5) Uani 1 1 d . . .
H28A H 0.5971 -0.0547 0.3471 0.049 Uiso 1 1 calc R . .
C29 C 0.56795(17) 0.04380(11) 0.34352(13) 0.0407(5) Uani 1 1 d . . .
H29A H 0.5362 0.0460 0.3935 0.049 Uiso 1 1 calc R . .
C30 C 0.57864(15) 0.10099(9) 0.29650(12) 0.0319(4) Uani 1 1 d . . .
H30A H 0.5551 0.1415 0.3157 0.038 Uiso 1 1 calc R . .
C31 C 0.39187(13) 0.41036(8) 0.26653(11) 0.0249(4) Uani 1 1 d . . .
C32 C 0.34165(14) 0.39625(9) 0.33832(12) 0.0301(4) Uani 1 1 d . . .
H32A H 0.3780 0.3715 0.3812 0.036 Uiso 1 1 calc R . .
C33 C 0.23793(15) 0.41876(11) 0.34658(13) 0.0376(5) Uani 1 1 d . . .
H33A H 0.2055 0.4091 0.3949 0.045 Uiso 1 1 calc R . .
C34 C 0.18282(16) 0.45546(11) 0.28328(14) 0.0428(5) Uani 1 1 d . . .
H34A H 0.1136 0.4708 0.2889 0.051 Uiso 1 1 calc R . .
C35 C 0.23133(16) 0.46912(11) 0.21171(15) 0.0440(5) Uani 1 1 d . . .
H35A H 0.1942 0.4935 0.1688 0.053 Uiso 1 1 calc R . .
C36 C 0.33515(15) 0.44687(10) 0.20293(13) 0.0341(4) Uani 1 1 d . . .
H36A H 0.3668 0.4564 0.1543 0.041 Uiso 1 1 calc R . .
C37 C 0.59667(13) 0.40020(8) 0.36009(11) 0.0230(3) Uani 1 1 d . . .
C38 C 0.58070(15) 0.45981(9) 0.40084(12) 0.0287(4) Uani 1 1 d . . .
H38A H 0.5338 0.4913 0.3753 0.034 Uiso 1 1 calc R . .
C39 C 0.63436(15) 0.47287(9) 0.47978(12) 0.0335(4) Uani 1 1 d . . .
H39A H 0.6236 0.5131 0.5061 0.040 Uiso 1 1 calc R . .
C40 C 0.70344(15) 0.42614(10) 0.51882(12) 0.0349(4) Uani 1 1 d . . .
H40A H 0.7399 0.4351 0.5710 0.042 Uiso 1 1 calc R . .
C41 C 0.71802(15) 0.36639(10) 0.48006(13) 0.0358(4) Uani 1 1 d . . .
H41A H 0.7630 0.3345 0.5069 0.043 Uiso 1 1 calc R . .
C42 C 0.66596(14) 0.35339(9) 0.40109(12) 0.0301(4) Uani 1 1 d . . .
H42A H 0.6773 0.3131 0.3752 0.036 Uiso 1 1 calc R . .
C43 C 0.57498(13) 0.43876(9) 0.18158(12) 0.0266(4) Uani 1 1 d . . .
C44 C 0.58671(17) 0.50638(10) 0.19677(13) 0.0402(5) Uani 1 1 d . . .
H44A H 0.5737 0.5235 0.2486 0.048 Uiso 1 1 calc R . .
C45 C 0.6176(2) 0.54828(11) 0.13553(14) 0.0490(6) Uani 1 1 d . . .
H45A H 0.6266 0.5933 0.1469 0.059 Uiso 1 1 calc R . .
C46 C 0.63506(18) 0.52430(11) 0.05822(14) 0.0461(5) Uani 1 1 d . . .
H46A H 0.6559 0.5528 0.0172 0.055 Uiso 1 1 calc R . .
C47 C 0.6214(2) 0.45759(11) 0.04181(14) 0.0506(6) Uani 1 1 d . . .
H47A H 0.6317 0.4410 -0.0109 0.061 Uiso 1 1 calc R . .
C48 C 0.59251(18) 0.41514(10) 0.10351(13) 0.0406(5) Uani 1 1 d . . .
H48A H 0.5848 0.3700 0.0921 0.049 Uiso 1 1 calc R . .
F3 F 0.86438(12) 0.33208(7) 0.14306(10) 0.0656(4) Uani 1 1 d . . .
H2 H 0.780(3) 0.3210(17) 0.191(2) 0.107(12) Uiso 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 F2 2.0818(11) . ?
Rh1 P1 2.1342(5) . ?
Rh1 P2 2.3178(5) . ?
Rh1 P3 2.3423(5) . ?
P1 F1 1.6088(11) . ?
P1 C1 1.8115(19) . ?
P1 C7 1.8220(19) . ?
P2 C19 1.8279(18) . ?
P2 C25 1.8296(18) . ?
P2 C13 1.8341(18) . ?
P3 C37 1.8302(17) . ?
P3 C43 1.8322(19) . ?
P3 C31 1.8342(17) . ?
C1 C6 1.392(3) . ?
C1 C2 1.393(2) . ?
C2 C3 1.384(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.387(3) . ?
C7 C8 1.383(3) . ?
C7 C12 1.394(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.366(4) . ?
C10 C11 1.373(4) . ?
C11 C12 1.379(3) . ?
C13 C18 1.384(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.373(3) . ?
C16 C17 1.365(3) . ?
C17 C18 1.391(3) . ?
C19 C24 1.389(2) . ?
C19 C20 1.391(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.377(3) . ?
C22 C23 1.372(3) . ?
C23 C24 1.388(3) . ?
C25 C30 1.387(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.383(3) . ?
C29 C30 1.391(3) . ?
C31 C36 1.392(2) . ?
C31 C32 1.395(3) . ?
C32 C33 1.390(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.391(3) . ?
C37 C38 1.391(2) . ?
C37 C42 1.398(2) . ?
C38 C39 1.397(3) . ?
C39 C40 1.383(3) . ?
C40 C41 1.375(3) . ?
C41 C42 1.390(3) . ?
C43 C48 1.378(3) . ?
C43 C44 1.389(3) . ?
C44 C45 1.379(3) . ?
C45 C46 1.369(3) . ?
C46 C47 1.377(3) . ?
C47 C48 1.383(3) . ?
