#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101192.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_4101192
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057347s
_journal_year                    2006
_chemical_formula_sum            'C12 H28 Cl O22 Rh3'
_chemical_formula_weight         868.52
_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                 90.00(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.427(16)
_cell_length_b                   14.797(15)
_cell_length_c                   14.995(13)
_cell_measurement_temperature    90(2)
_cell_volume                     2535(5)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.275
_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               4101192
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 0.658965(14) 0.087105(11) 0.232240(10) 0.00849(4) Uani 1 1 d . . .
Rh2 Rh 0.685139(14) 0.243927(10) 0.073428(10) 0.00860(4) Uani 1 1 d . . .
Rh3 Rh 0.909668(14) 0.110962(11) 0.121275(11) 0.00902(4) Uani 1 1 d . . .
O123 O 0.74759(14) 0.14241(12) 0.13707(12) 0.0215(4) Uani 1 1 d . . .
O1 O 0.56676(16) 0.02579(11) 0.33681(11) 0.0131(3) Uani 1 1 d . . .
H1 H 0.498(3) 0.020(2) 0.333(2) 0.031(9) Uiso 1 1 d . . .
H2 H 0.591(3) -0.022(2) 0.348(2) 0.029(9) Uiso 1 1 d . . .
O2 O 0.61586(16) 0.35259(11) -0.00021(11) 0.0138(3) Uani 1 1 d . . .
H3 H 0.544(3) 0.345(2) -0.017(2) 0.028(8) Uiso 1 1 d . . .
H4 H 0.647(3) 0.362(2) -0.044(2) 0.037(10) Uiso 1 1 d . . .
O3 O 1.08234(15) 0.07094(12) 0.09941(13) 0.0157(3) Uani 1 1 d . . .
H5 H 1.097(3) 0.065(2) 0.053(2) 0.034(10) Uiso 1 1 d . . .
H6 H 1.127(3) 0.104(2) 0.122(2) 0.035(10) Uiso 1 1 d . . .
C1 C 0.57735(18) 0.27790(14) 0.25260(13) 0.0102(4) Uani 1 1 d . . .
C2 C 0.5176(2) 0.34419(15) 0.31300(16) 0.0143(4) Uani 1 1 d . . .
H2A H 0.446(3) 0.3570(19) 0.2883(19) 0.022(7) Uiso 1 1 d . . .
H2B H 0.562(3) 0.399(2) 0.3164(19) 0.025(8) Uiso 1 1 d . . .
H2C H 0.510(2) 0.3213(18) 0.3671(19) 0.016(7) Uiso 1 1 d . . .
C3 C 0.49088(19) 0.10661(14) 0.08216(14) 0.0112(4) Uani 1 1 d . . .
C4 C 0.3842(2) 0.07265(16) 0.03340(16) 0.0145(4) Uani 1 1 d . . .
H4A H 0.354(3) 0.022(2) 0.0612(19) 0.027(8) Uiso 1 1 d . . .
H4B H 0.407(3) 0.058(2) -0.027(2) 0.028(8) Uiso 1 1 d . . .
H4C H 0.332(2) 0.1187(19) 0.0328(18) 0.020(7) Uiso 1 1 d . . .
O4 O 0.57116(13) 0.19597(10) 0.27471(10) 0.0129(3) Uani 1 1 d . . .
C5 C 0.80111(19) -0.06558(14) 0.15035(14) 0.0120(4) Uani 1 1 d . . .
O5 O 0.62800(13) 0.30972(10) 0.18335(10) 0.0125(3) Uani 1 1 d . . .
C6 C 0.8112(2) -0.16628(15) 0.14331(17) 0.0162(5) Uani 1 1 d . . .
H6A H 0.866(3) -0.184(2) 0.097(2) 0.044(9) Uiso 1 1 d . . .
H6B H 0.738(3) -0.192(2) 0.129(2) 0.032(8) Uiso 1 1 d . . .
H6C H 0.833(3) -0.189(2) 0.196(2) 0.030(8) Uiso 1 1 d . . .
O6 O 0.52813(13) 0.05821(10) 0.14646(10) 0.0123(3) Uani 1 1 d . . .
C7 C 0.8875(2) 0.10513(14) 0.32180(14) 0.0115(4) Uani 1 1 d . . .
O7 O 0.53215(13) 0.17993(10) 0.05308(10) 0.0120(3) Uani 1 1 d . . .
C8 C 0.9571(2) 0.11613(16) 0.40633(15) 0.0158(5) Uani 1 1 d . . .
H8A H 0.953(3) 0.180(2) 0.422(2) 0.037(9) Uiso 1 1 d . . .
H8B H 1.038(3) 0.0968(19) 0.3996(19) 0.026(8) Uiso 1 1 d . . .
H8C H 0.928(3) 0.0843(19) 0.450(2) 0.025(8) Uiso 1 1 d . . .
O8 O 0.73017(13) -0.03592(10) 0.20841(10) 0.0121(3) Uani 1 1 d . . .
C9 C 0.92512(19) 0.30978(14) 0.12321(13) 0.0114(4) Uani 1 1 d . . .
O9 O 0.86612(14) -0.01902(10) 0.09856(10) 0.0131(3) Uani 1 1 d . . .
C10 C 0.9980(2) 0.39242(16) 0.14093(16) 0.0142(4) Uani 1 1 d . . .
H10A H 1.053(3) 0.3806(19) 0.179(2) 0.024(8) Uiso 1 1 d . . .
H10B H 0.951(2) 0.4376(18) 0.1602(17) 0.013(6) Uiso 1 1 d . . .
H10C H 1.035(2) 0.4129(18) 0.0861(19) 0.022(7) Uiso 1 1 d . . .
O10 O 0.77785(13) 0.11463(10) 0.32834(10) 0.0123(3) Uani 1 1 d . . .
C11 C 0.82909(19) 0.15477(14) -0.06532(14) 0.0122(4) Uani 1 1 d . . .
O11 O 0.94490(14) 0.08710(10) 0.25138(10) 0.0129(3) Uani 1 1 d . . .
C12 C 0.8521(2) 0.13812(19) -0.16349(15) 0.0186(5) Uani 1 1 d . . .
H12A H 0.798(4) 0.105(3) -0.187(3) 0.056(12) Uiso 1 1 d . . .
H12B H 0.926(3) 0.109(2) -0.170(2) 0.047(10) Uiso 1 1 d . . .
H12C H 0.849(3) 0.193(3) -0.192(2) 0.051(10) Uiso 1 1 d . . .
O12 O 0.82704(13) 0.32326(10) 0.08661(10) 0.0130(3) Uani 1 1 d . . .
O13 O 0.96996(14) 0.23505(10) 0.14557(10) 0.0134(3) Uani 1 1 d . . .
O14 O 0.73424(13) 0.19318(10) -0.04595(10) 0.0132(3) Uani 1 1 d . . .
O15 O 0.90852(14) 0.12937(11) -0.01212(10) 0.0143(3) Uani 1 1 d . . .
Cl21 Cl 0.29674(5) 0.34843(3) 0.03023(3) 0.01490(11) Uani 1 1 d . . .
O21 O 0.24409(15) 0.43528(11) 0.01235(11) 0.0212(4) Uani 1 1 d . . .
O22 O 0.20819(16) 0.28066(12) 0.03778(12) 0.0247(4) Uani 1 1 d . . .
O23 O 0.36239(17) 0.35329(12) 0.11338(11) 0.0243(4) Uani 1 1 d . . .
O24 O 0.37619(14) 0.32671(11) -0.04240(11) 0.0186(3) Uani 1 1 d . . .
O31 O 0.2449(2) 0.1390(2) 0.21024(16) 0.0353(5) Uani 1 1 d . . .
H31A H 0.279(3) 0.180(3) 0.206(2) 0.031(11) Uiso 1 1 d . . .
H31B H 0.278(4) 0.105(3) 0.244(3) 0.073(16) Uiso 1 1 d . . .
O41 O 0.33074(16) 0.00193(13) 0.33691(12) 0.0194(4) Uani 1 1 d . . .
H41A H 0.327(3) -0.051(2) 0.3368(19) 0.024(8) Uiso 1 1 d . . .
H41B H 0.306(3) 0.017(2) 0.385(2) 0.037(10) 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 O123 1.932(3) . ?
Rh1 O4 2.002(2) . ?
Rh1 O6 2.018(3) . ?
Rh1 O10 2.022(3) . ?
Rh1 O8 2.026(2) . ?
Rh1 O1 2.096(3) . ?
Rh2 O123 1.917(2) . ?
Rh2 O12 2.012(3) . ?
Rh2 O7 2.012(3) . ?
Rh2 O14 2.021(2) . ?
Rh2 O5 2.023(2) . ?
Rh2 O2 2.105(2) . ?
Rh3 O123 1.924(3) . ?
Rh3 O13 1.995(2) . ?
Rh3 O9 2.016(2) . ?
Rh3 O15 2.019(2) . ?
Rh3 O11 2.023(2) . ?
Rh3 O3 2.086(3) . ?
O1 H1 0.79(4) . ?
O1 H2 0.77(3) . ?
O2 H3 0.87(3) . ?
O2 H4 0.76(3) . ?
O3 H5 0.72(4) . ?
O3 H6 0.78(4) . ?
C1 O4 1.259(3) . ?
C1 O5 1.279(3) . ?
C1 C2 1.500(3) . ?
C2 H2A 0.92(3) . ?
C2 H2B 0.96(3) . ?
C2 H2C 0.88(3) . ?
C3 O7 1.261(3) . ?
C3 O6 1.274(3) . ?
C3 C4 1.507(4) . ?
C4 H4A 0.92(3) . ?
C4 H4B 0.97(3) . ?
C4 H4C 0.91(3) . ?
C5 O8 1.268(3) . ?
C5 O9 1.277(3) . ?
C5 C6 1.498(3) . ?
C6 H6A 0.97(3) . ?
C6 H6B 0.94(3) . ?
C6 H6C 0.89(3) . ?
C7 O10 1.264(3) . ?
C7 O11 1.272(3) . ?
C7 C8 1.505(4) . ?
C8 H8A 0.98(3) . ?
C8 H8B 0.97(3) . ?
C8 H8C 0.87(3) . ?
C9 O12 1.264(3) . ?
C9 O13 1.264(3) . ?
C9 C10 1.503(3) . ?
C10 H10A 0.87(3) . ?
C10 H10B 0.90(3) . ?
C10 H10C 0.97(3) . ?
C11 O14 1.258(3) . ?
C11 O15 1.265(3) . ?
C11 C12 1.516(3) . ?
C12 H12A 0.87(4) . ?
C12 H12B 0.96(4) . ?
C12 H12C 0.92(4) . ?
Cl21 O22 1.429(2) . ?
Cl21 O21 1.444(2) . ?
Cl21 O24 1.454(2) . ?
Cl21 O23 1.457(3) . ?
O31 H31A 0.73(4) . ?
O31 H31B 0.82(5) . ?
O41 H41A 0.78(3) . ?
O41 H41B 0.80(4) . ?
