#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011677.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_2011677
loop_
_publ_author_name
'Bould, Jonathan'
'Brownless, Annette'
'Kilner, Colin'
'Londesborough, Michael'
'\<St\'ibr, Bohumil'
'Kennedy, John D.'
'Thornton-Pett, Mark'
_publ_section_title
;
[\m-6,9-Cl-8-(OMe)-6,9-(\h^5^-(C~5~Me~5~)~2~-arachno-6,9,5-
Rh~2~SB~7~H~7~]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              52
_journal_page_last               54
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh2 (B7 H7 S)(C10 H15 )2 (CH3 O)Cl]'
_chemical_formula_moiety         'C21 H40 B7 Cl O Rh2 S'
_chemical_formula_sum            'C21 H40 B7 Cl O Rh2 S'
_chemical_formula_weight         657.53
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1926(2)
_cell_length_b                   18.1926(2)
_cell_length_c                   8.44420(10)
_cell_measurement_temperature    150(2)
_cell_volume                     2794.78(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.563
_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               2011677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rh6 .988741(18) .308783(19) .33706(4) .02450(11) Uani d . 1 . . Rh
C61 1.1008(2) .3155(3) .2876(6) .0337(10) Uani d . 1 . . C
C62 1.0809(2) .3755(3) .3830(6) .0328(10) Uani d . 1 . . C
C63 1.0564(3) .3474(3) .5338(6) .0328(10) Uani d . 1 . . C
C64 1.0601(3) .2717(3) .5297(6) .0354(11) Uani d . 1 . . C
C65 1.0879(3) .2505(3) .3777(6) .0349(11) Uani d . 1 . . C
C66 1.1352(3) .3185(4) .1283(6) .0440(13) Uani d . 1 . . C
H66A 1.1173 .3619 .0714 .066 Uiso calc R 1 . . H
H66B 1.1223 .2741 .0688 .066 Uiso calc R 1 . . H
H66C 1.1888 .3214 .1395 .066 Uiso calc R 1 . . H
C67 1.0909(3) .4497(3) .3438(8) .0465(13) Uani d . 1 . . C
H67A 1.1429 .4627 .3558 .070 Uiso calc R 1 . . H
H67B 1.0612 .4804 .4144 .070 Uiso calc R 1 . . H
H67C 1.0757 .4579 .2339 .070 Uiso calc R 1 . . H
C68 1.0333(3) .3908(3) .6716(7) .0454(13) Uani d . 1 . . C
H68A .9954 .3638 .7303 .068 Uiso calc R 1 . . H
H68B 1.0133 .4380 .6359 .068 Uiso calc R 1 . . H
H68C 1.0757 .3995 .7407 .068 Uiso calc R 1 . . H
C69 1.0384(3) .2214(3) .6603(7) .0451(13) Uani d . 1 . . C
H69A 1.0812 .2114 .7275 .068 Uiso calc R 1 . . H
H69B 1.0201 .1752 .6157 .068 Uiso calc R 1 . . H
H69C .9997 .2445 .7239 .068 Uiso calc R 1 . . H
C70 1.1035(3) .1778(3) .3257(8) .0482(13) Uani d . 1 . . C
H70A 1.1004 .1756 .2100 .072 Uiso calc R 1 . . H
H70B 1.0678 .1437 .3720 .072 Uiso calc R 1 . . H
H70C 1.1532 .1639 .3595 .072 Uiso calc R 1 . . H
Rh9 .785635(17) .344798(18) .28884(4) .02386(11) Uani d . 1 . . Rh
C91 .7176(3) .4090(3) .4566(7) .0363(11) Uani d . 1 . . C
C92 .6971(3) .3361(3) .4660(6) .0359(11) Uani d . 1 . . C
C93 .6731(3) .3157(3) .3151(7) .0413(12) Uani d . 1 . . C
C94 .6806(3) .3760(3) .2111(7) .0427(12) Uani d . 1 . . C
C95 .7052(3) .4348(3) .3021(8) .0435(13) Uani d . 1 . . C
C96 .7443(3) .4500(4) .5952(10) .068(2) Uani d . 1 . . C
H96A .7023 .4675 .6573 .101 Uiso calc R 1 . . H
H96B .7736 .4921 .5598 .101 Uiso calc R 1 . . H
H96C .7748 .4178 .6610 .101 Uiso calc R 1 . . H
C97 .7013(4) .2899(4) .6122(8) .066(2) Uani d . 1 . . C
H97A .6901 .2387 .5855 .099 Uiso calc R 1 . . H
H97B .6655 .3079 .6900 .099 Uiso calc R 1 . . H
H97C .7509 .2930 .6570 .099 Uiso calc R 1 . . H
C98 .6414(3) .2468(4) .2653(11) .077(3) Uani d . 1 . . C
H98A .6578 .2075 .3363 .115 Uiso calc R 1 . . H
H98B .6571 .2358 .1569 .115 Uiso calc R 1 . . H
H98C .5877 .2504 .2689 .115 Uiso calc R 1 . . H
C99 .6553(4) .3819(7) .0430(8) .095(4) Uani d . 1 . . C
H99A .6949 .4025 -.0220 .143 Uiso calc R 1 . . H
H99B .6122 .4141 .0376 .143 Uiso calc R 1 . . H
H99C .6422 .3330 .0034 .143 Uiso calc R 1 . . H
C100 .7135(4) .5096(4) .2467(13) .086(3) Uani d . 1 . . C
H10A .7389 .5095 .1442 .129 Uiso calc R 1 . . H
H10B .7424 .5377 .3236 .129 Uiso calc R 1 . . H
H10C .6650 .5322 .2346 .129 Uiso calc R 1 . . H
B1 .8735(4) .2217(4) .0659(7) .0405(14) Uani d . 1 . . B
H1 .8666 .1717 -.0101 .049 Uiso calc R 1 . . H
B2 .9609(3) .2638(4) .0977(7) .0373(12) Uani d . 1 . . B
H2 1.0112 .2402 .0408 .045 Uiso calc R 1 . . H
B3 .8963(3) .3048(4) -.0186(6) .0379(13) Uani d . 1 . . B
H3 .9042 .3089 -.1498 .045 Uiso calc R 1 . . H
B4 .8104(3) .2900(4) .0689(7) .0359(13) Uani d . 1 . . B
H4 .7604 .2836 -.0072 .043 Uiso calc R 1 . . H
S5 .91537(7) .21050(6) .27978(17) .0352(3) Uani d . 1 . . S
B7 .9507(3) .3580(3) .1056(6) .0298(11) Uani d . 1 . . B
H7 .9839 .3973 .0588 .036 Uiso d . 1 . . H
H78 .9077 .3872 .1794 .036 Uiso d . 1 . . H
B8 .8529(3) .3768(3) .0843(6) .0279(10) Uani d . 1 . . B
B10 .8186(3) .2385(3) .2407(7) .0368(12) Uani d . 1 . . B
H10 .7743 .1987 .2705 .044 Uiso d . 1 . . H
Cl69 .88523(6) .35823(6) .46435(13) .0277(2) Uani d . 1 . . Cl
O81 .82880(19) .4375(2) .0078(4) .0381(8) Uani d . 1 . . O
C81 .8741(3) .4740(3) -.0995(7) .0412(12) Uani d . 1 . . C
H81A .9116 .5018 -.0415 .062 Uiso calc R 1 . . H
H81B .8445 .5079 -.1634 .062 Uiso calc R 1 . . H
H81C .8980 .4381 -.1689 .062 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh6 .02247(17) .02950(19) .02152(16) .00049(13) .00129(12) -.00361(13)
C61 .025(2) .049(3) .027(2) -.0015(19) -.0004(19) -.005(2)
C62 .0153(19) .046(3) .038(3) .0017(18) -.0023(17) -.005(2)
C63 .024(2) .049(3) .025(2) -.002(2) -.0031(18) -.007(2)
C64 .025(2) .055(3) .027(2) .007(2) .0005(18) .002(2)
C65 .027(2) .049(3) .029(2) .011(2) -.0020(18) -.005(2)
C66 .028(2) .072(4) .031(3) .004(2) .010(2) .004(2)
C67 .037(3) .042(3) .060(3) -.010(2) .002(3) -.004(3)
C68 .030(2) .069(4) .037(3) -.005(2) .000(2) -.024(3)
C69 .037(3) .062(3) .036(3) .010(2) .002(2) .015(3)
C70 .046(3) .045(3) .053(3) .020(2) .005(3) -.004(3)
Rh9 .02126(17) .02690(18) .02341(16) -.00525(12) .00095(12) -.00162(13)
C91 .022(2) .038(3) .048(3) .0045(19) .005(2) -.014(2)
C92 .030(2) .042(3) .035(2) -.001(2) .011(2) .000(2)
C93 .023(2) .047(3) .054(3) -.008(2) .005(2) -.016(3)
C94 .020(2) .074(4) .034(3) .001(2) .002(2) .000(3)
C95 .026(2) .042(3) .062(4) .004(2) .010(2) .010(3)
C96 .039(3) .080(5) .084(5) .000(3) -.004(3) -.053(4)
C97 .066(4) .074(5) .058(4) .014(4) .033(3) .028(3)
C98 .031(3) .075(5) .123(7) -.025(3) .024(4) -.053(5)
C99 .036(3) .217(12) .033(3) .032(5) -.008(3) -.007(5)
C100 .045(3) .052(4) .160(9) .021(3) .026(5) .050(5)
B1 .040(3) .042(3) .039(3) -.001(3) -.003(3) -.018(3)
B2 .033(3) .054(4) .025(2) .000(2) -.002(2) -.011(2)
B3 .029(3) .065(4) .020(2) .004(3) .002(2) -.011(2)
B4 .030(3) .048(3) .029(3) -.005(2) -.002(2) -.019(2)
S5 .0370(6) .0256(5) .0430(6) -.0017(4) -.0017(5) -.0044(5)
B7 .029(2) .040(3) .021(2) -.002(2) .0028(19) .001(2)
B8 .026(2) .035(3) .023(2) -.001(2) .0005(19) .003(2)
B10 .042(3) .030(3) .039(3) -.006(2) -.003(2) -.008(2)
Cl69 .0216(5) .0358(6) .0256(5) -.0003(4) .0007(4) -.0063(4)
O81 .0296(17) .048(2) .0371(19) .0013(15) .0040(14) .0162(16)
C81 .037(3) .053(3) .034(2) -.010(2) -.001(2) .014(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh6 C61 . 2.085(4) ?
Rh6 C62 . 2.105(5) ?
Rh6 C65 . 2.120(5) ?
Rh6 C63 . 2.184(5) ?
Rh6 C64 . 2.188(5) ?
Rh6 B2 . 2.238(5) y
Rh6 B7 . 2.259(5) y
Rh6 S5 . 2.2831(12) y
Rh6 Cl69 . 2.3475(11) y
C61 C62 . 1.405(7) ?
C61 C65 . 1.425(8) ?
C61 C66 . 1.485(7) ?
C62 C67 . 1.402(7) ?
C62 C63 . 1.443(7) ?
C63 C64 . 1.380(7) ?
C63 C68 . 1.467(7) ?
C64 C65 . 1.433(7) ?
C64 C69 . 1.486(7) ?
C65 C70 . 1.423(7) ?
C66 H66A . .9800 ?
C66 H66B . .9800 ?
C66 H66C . .9800 ?
C67 H67A . .9800 ?
C67 H67B . .9800 ?
C67 H67C . .9800 ?
C68 H68A . .9800 ?
C68 H68B . .9800 ?
C68 H68C . .9800 ?
C69 H69A . .9800 ?
C69 H69B . .9800 ?
C69 H69C . .9800 ?
C70 H70A . .9800 ?
C70 H70B . .9800 ?
C70 H70C . .9800 ?
Rh9 B10 . 2.066(6) y
Rh9 C94 . 2.099(5) ?
Rh9 C93 . 2.126(5) ?
Rh9 B4 . 2.156(5) y
Rh9 B8 . 2.195(5) y
Rh9 C95 . 2.199(5) ?
Rh9 C92 . 2.203(5) ?
Rh9 C91 . 2.214(5) ?
Rh9 Cl69 . 2.3536(11) y
C91 C92 . 1.379(7) ?
C91 C95 . 1.405(9) ?
C91 C96 . 1.471(8) ?
C92 C93 . 1.398(8) ?
C92 C97 . 1.495(8) ?
C93 C94 . 1.412(8) ?
C93 C98 . 1.441(8) ?
C94 C95 . 1.391(9) ?
C94 C99 . 1.495(8) ?
C95 C100 . 1.447(8) ?
C96 H96A . .9800 ?
C96 H96B . .9800 ?
C96 H96C . .9800 ?
C97 H97A . .9800 ?
C97 H97B . .9800 ?
C97 H97C . .9800 ?
C98 H98A . .9800 ?
C98 H98B . .9800 ?
C98 H98C . .9800 ?
C99 H99A . .9800 ?
C99 H99B . .9800 ?
C99 H99C . .9800 ?
C100 H10A . .9800 ?
C100 H10B . .9800 ?
C100 H10C . .9800 ?
B1 B4 . 1.691(9) y
B1 B3 . 1.723(10) y
B1 B2 . 1.786(9) y
B1 B10 . 1.808(9) y
B1 S5 . 1.971(6) y
B1 H1 . 1.12 ?
B2 B3 . 1.702(8) y
B2 B7 . 1.725(8) y
B2 S5 . 1.998(7) y
B2 H2 . 1.12 ?
B3 B7 . 1.736(8) y
B3 B4 . 1.750(8) y
B3 B8 . 1.760(8) y
B3 H3 . 1.12 ?
B4 B10 . 1.733(9) y
B4 B8 . 1.764(8) y
B4 H4 . 1.12 ?
S5 B10 . 1.863(6) y
B7 B8 . 1.820(7) y
B7 H7 . 1.02 ?
B7 H78 . 1.13 ?
B8 O81 . 1.351(6) y
B8 H78 . 1.29 ?
B10 H10 . 1.11 ?
O81 C81 . 1.394(6) ?
C81 H81A . .98 ?
C81 H81B . .98 ?
C81 H81C . .98 ?