#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100715.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_7100715
loop_
_publ_author_name
'Seung Uk Son.'
'J. A. Reingold'
'G. B. Carpenter'
'D. A. Sweigart'
_publ_section_title
;
Organometallic crystal engineering of [(1,4- and
1,3-hydroquinone)Rh(P(OPh)3)2]BF4 by charge assisted hydrogen bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514543k
_journal_year                    2006
_chemical_formula_sum            'C42 H36 B F4 O8 P2 Rh'
_chemical_formula_weight         920.37
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   38.721(4)
_cell_length_b                   38.721(4)
_cell_length_c                   14.661(2)
_cell_measurement_temperature    100(2)
_cell_volume                     19037(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.445
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_database_code               7100715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
B1 B 0.7677(6) 0.9523(4) 0.9197(11) 0.088(5) Uani 1 1 d . . .
C1 C 0.8115(5) 0.1034(3) 0.1659(6) 0.151(12) Uani 1 1 d G . .
C2 C 0.8435(3) 0.1034(3) 0.1372(7) 0.086(5) Uani 1 1 d GD . .
H2 H 0.8689 0.1266 0.1435 0.103 Uiso 1 1 calc R . .
C3 C 0.8405(3) 0.0713(4) 0.0998(6) 0.113(7) Uani 1 1 d G . .
C4 C 0.8055(5) 0.0392(3) 0.0911(6) 0.178(14) Uani 1 1 d GD . .
H4 H 0.8033 0.0159 0.0639 0.213 Uiso 1 1 calc R . .
C5 C 0.7735(3) 0.0392(4) 0.1198(7) 0.173(14) Uani 1 1 d G . .
H5 H 0.7481 0.0160 0.1135 0.208 Uiso 1 1 calc R . .
C6 C 0.7765(4) 0.0713(5) 0.1572(7) 0.168(14) Uani 1 1 d G . .
H6 H 0.7533 0.0713 0.1781 0.202 Uiso 1 1 calc R . .
C7 C 0.8394(2) 0.1411(2) 0.3921(5) 0.0316(18) Uani 1 1 d . . .
C8 C 0.8348(3) 0.1739(2) 0.3910(5) 0.037(2) Uani 1 1 d . . .
H8 H 0.8092 0.1711 0.3992 0.044 Uiso 1 1 calc R . .
C9 C 0.8683(3) 0.2115(2) 0.3777(5) 0.043(2) Uani 1 1 d . . .
H9 H 0.8659 0.2347 0.3793 0.051 Uiso 1 1 calc R . .
C10 C 0.9043(3) 0.2147(3) 0.3624(5) 0.044(2) Uani 1 1 d . . .
H10 H 0.9269 0.2402 0.3515 0.052 Uiso 1 1 calc R . .
C11 C 0.9083(3) 0.1815(2) 0.3625(6) 0.039(2) Uani 1 1 d . . .
H11 H 0.9337 0.1841 0.3516 0.047 Uiso 1 1 calc R . .
C12 C 0.8757(2) 0.1441(3) 0.3785(5) 0.038(2) Uani 1 1 d . . .
H12 H 0.8785 0.1211 0.3799 0.046 Uiso 1 1 calc R . .
C13 C 0.7193(2) 0.0268(2) 0.3532(5) 0.0305(18) Uani 1 1 d . . .
C14 C 0.7081(3) 0.0541(3) 0.3334(6) 0.048(2) Uani 1 1 d . . .
H14 H 0.7214 0.0799 0.3600 0.058 Uiso 1 1 calc R . .
C15 C 0.6763(3) 0.0428(3) 0.2723(7) 0.059(3) Uani 1 1 d . . .
H15 H 0.6674 0.0610 0.2577 0.070 Uiso 1 1 calc R . .
C16 C 0.6581(3) 0.0057(4) 0.2340(7) 0.061(3) Uani 1 1 d . . .
H16 H 0.6373 -0.0013 0.1909 0.073 Uiso 1 1 calc R . .
C17 C 0.6693(3) -0.0212(3) 0.2566(7) 0.057(3) Uani 1 1 d . . .
H17 H 0.6561 -0.0471 0.2303 0.069 Uiso 1 1 calc R . .
C18 C 0.7000(3) -0.0110(3) 0.3178(6) 0.046(2) Uani 1 1 d . . .
H18 H 0.7077 -0.0298 0.3351 0.055 Uiso 1 1 calc R . .
C19 C 0.8128(2) 0.0527(2) 0.5551(5) 0.0292(17) Uani 1 1 d . . .
C20 C 0.8433(3) 0.0846(2) 0.6019(6) 0.040(2) Uani 1 1 d . . .
H20 H 0.8654 0.1051 0.5697 0.048 Uiso 1 1 calc R . .
C21 C 0.8412(3) 0.0863(3) 0.6948(6) 0.050(2) Uani 1 1 d . . .
H21 H 0.8621 0.1078 0.7275 0.060 Uiso 1 1 calc R . .
C22 C 0.8085(3) 0.0567(3) 0.7416(6) 0.048(2) Uani 1 1 d . . .
H22 H 0.8066 0.0585 0.8059 0.057 Uiso 1 1 calc R . .
C23 C 0.7788(3) 0.0248(2) 0.6947(6) 0.041(2) Uani 1 1 d . . .
H23 H 0.7570 0.0041 0.7271 0.049 Uiso 1 1 calc R . .
C24 C 0.7806(2) 0.0226(2) 0.6006(5) 0.0344(19) Uani 1 1 d . . .
H24 H 0.7600 0.0008 0.5681 0.041 Uiso 1 1 calc R . .
C25 C 0.9018(3) 0.0624(3) 0.3728(7) 0.049(2) Uani 1 1 d . . .
C26 C 0.9164(3) 0.0723(3) 0.4612(8) 0.064(3) Uani 1 1 d . . .
H26 H 0.9033 0.0551 0.5112 0.077 Uiso 1 1 calc R . .
C27 C 0.9519(4) 0.1096(4) 0.4728(11) 0.091(5) Uani 1 1 d . . .
H27 H 0.9630 0.1176 0.5321 0.110 Uiso 1 1 calc R . .
C28 C 0.9702(3) 0.1337(4) 0.4017(14) 0.097(6) Uani 1 1 d . . .
H28 H 0.9938 0.1585 0.4113 0.116 Uiso 1 1 calc R . .
C29 C 0.9549(3) 0.1228(3) 0.3153(11) 0.082(4) Uani 1 1 d . . .
H29 H 0.9683 0.1402 0.2657 0.098 Uiso 1 1 calc R . .
C30 C 0.9204(3) 0.0868(3) 0.2991(9) 0.063(3) Uani 1 1 d . . .
H30 H 0.9098 0.0793 0.2392 0.075 Uiso 1 1 calc R . .
C31 C 0.7658(2) -0.0534(2) 0.3232(5) 0.0343(19) Uani 1 1 d . . .
C32 C 0.7411(3) -0.0742(2) 0.3953(6) 0.042(2) Uani 1 1 d . . .
H32 H 0.7511 -0.0692 0.4559 0.050 Uiso 1 1 calc R . .
C33 C 0.7017(3) -0.1023(3) 0.3788(7) 0.054(3) Uani 1 1 d . . .
H33 H 0.6850 -0.1175 0.4279 0.064 Uiso 1 1 calc R . .
C34 C 0.6864(3) -0.1084(2) 0.2916(7) 0.052(2) Uani 1 1 d . . .
H34 H 0.6590 -0.1269 0.2810 0.062 Uiso 1 1 calc R . .
C35 C 0.7111(3) -0.0875(2) 0.2200(6) 0.045(2) Uani 1 1 d . . .
H35 H 0.7006 -0.0919 0.1598 0.053 Uiso 1 1 calc R . .
C36 C 0.7504(3) -0.0604(2) 0.2344(6) 0.041(2) Uani 1 1 d . . .
H36 H 0.7672 -0.0463 0.1844 0.049 Uiso 1 1 calc R . .
C37 C 0.8638(4) -0.0253(4) 0.2116(9) 0.110(5) Uani 1 1 d G . .
C38 C 0.9028(5) -0.0121(5) 0.2395(12) 0.287(19) Uani 1 1 d G . .
H38 H 0.9197 0.0150 0.2557 0.345 Uiso 1 1 calc R . .
C39 C 0.9170(5) -0.0387(7) 0.2437(14) 0.50(4) Uani 1 1 d G . .
H39 H 0.9436 -0.0297 0.2628 0.597 Uiso 1 1 calc R . .
C40 C 0.8923(6) -0.0784(5) 0.2200(15) 0.36(3) Uani 1 1 d G . .
H40 H 0.9020 -0.0966 0.2229 0.435 Uiso 1 1 calc R . .
C41 C 0.8534(5) -0.0916(3) 0.1921(17) 0.46(4) Uani 1 1 d G . .
H41 H 0.8365 -0.1188 0.1759 0.557 Uiso 1 1 calc R . .
C42 C 0.8391(4) -0.0651(4) 0.1879(14) 0.273(19) Uani 1 1 d G . .
H42 H 0.8125 -0.0741 0.1688 0.327 Uiso 1 1 calc R . .
F1 F 0.7577(2) 0.9433(2) 1.0091(4) 0.084(2) Uani 1 1 d . . .
F2 F 0.7837(2) 0.99277(18) 0.9044(4) 0.0805(19) Uani 1 1 d . . .
F3 F 0.7357(3) 0.9311(2) 0.8660(5) 0.127(3) Uani 1 1 d . . .
F4 F 0.7968(3) 0.9427(2) 0.8941(7) 0.128(3) Uani 1 1 d . . .
O1 O 0.8009(8) 0.1271(6) 0.1993(12) 0.313(14) Uani 1 1 d . . .
H1 H 0.7761 0.1149 0.2062 0.470 Uiso 1 1 calc R . .
O2 O 0.8735(6) 0.0710(8) 0.0641(11) 0.44(2) Uani 1 1 d D . .
H2A H 0.8940 0.0932 0.0737 0.655 Uiso 1 1 calc R . .
O3 O 0.80471(14) 0.10471(14) 0.4082(3) 0.0306(12) Uani 1 1 d . . .
O4 O 0.75189(14) 0.03718(15) 0.4155(3) 0.0306(12) Uani 1 1 d . . .
O5 O 0.81763(15) 0.05000(15) 0.4617(3) 0.0309(13) Uani 1 1 d . . .
O6 O 0.86754(16) 0.02566(16) 0.3646(4) 0.0424(14) Uani 1 1 d . . .
O7 O 0.80470(17) -0.02662(16) 0.3457(4) 0.0417(14) Uani 1 1 d . . .
O8 O 0.8480(2) -0.00116(18) 0.2054(4) 0.0549(18) Uani 1 1 d . . .
P1 P 0.79720(6) 0.06109(6) 0.38185(13) 0.0287(5) Uani 1 1 d . . .
P2 P 0.83329(7) 0.01328(7) 0.29101(15) 0.0380(5) Uani 1 1 d . . .
Rh1 Rh 0.811977(19) 0.052601(19) 0.24398(4) 0.0323(2) 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
B1 F3 1.346(18) . ?
B1 F1 1.362(16) . ?
B1 F2 1.384(14) . ?
B1 F4 1.401(18) . ?
C1 O1 1.28(3) . ?
C1 C2 1.309(5) . ?
C1 C6 1.309(5) . ?
C1 Rh1 2.283(8) . ?
C2 C3 1.309(5) . ?
C2 Rh1 2.325(8) . ?
C3 C4 1.309(5) . ?
C3 O2 1.387(14) . ?
C3 Rh1 2.326(8) . ?
C4 C5 1.309(5) . ?
C4 Rh1 2.286(8) . ?
C5 C6 1.309(5) . ?
C5 Rh1 2.243(8) . ?
C6 Rh1 2.242(9) . ?
C7 C8 1.367(11) . ?
C7 C12 1.366(11) . ?
C7 O3 1.399(9) . ?
C8 C9 1.397(11) . ?
C9 C10 1.353(12) . ?
C10 C11 1.372(12) . ?
C11 C12 1.383(11) . ?
C13 C14 1.356(11) . ?
C13 C18 1.370(11) . ?
C13 O4 1.444(8) . ?
C14 C15 1.405(12) . ?
C15 C16 1.366(14) . ?
C16 C17 1.356(14) . ?
C17 C18 1.379(13) . ?
C19 C24 1.382(10) . ?
C19 C20 1.390(11) . ?
C19 O5 1.394(8) . ?
C20 C21 1.368(12) . ?
C21 C22 1.392(12) . ?
C22 C23 1.379(12) . ?
C23 C24 1.385(11) . ?
C25 C30 1.377(14) . ?
C25 O6 1.383(10) . ?
C25 C26 1.389(14) . ?
C26 C27 1.422(16) . ?
C27 C28 1.340(19) . ?
C28 C29 1.372(19) . ?
C29 C30 1.386(14) . ?
C31 O7 1.377(9) . ?
C31 C32 1.382(11) . ?
C31 C36 1.401(11) . ?
C32 C33 1.381(12) . ?
C33 C34 1.378(13) . ?
C34 C35 1.377(12) . ?
C35 C36 1.366(12) . ?
C37 O8 1.352(9) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
O3 P1 1.611(5) . ?
O4 P1 1.598(5) . ?
O5 P1 1.587(5) . ?
O6 P2 1.587(6) . ?
O7 P2 1.595(6) . ?
O8 P2 1.592(6) . ?
P1 Rh1 2.170(2) . ?
P2 Rh1 2.175(2) . ?
