#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060397.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_4060397
loop_
_publ_author_name
'Hodson, Bruce E.'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
  Synthesis of the 13-Vertex Rhodacarborane Anion [4-(1,2:5,6-η-cod)-
  closo-4,1,6-RhC₂B₁₀H₁₂]⁻ and its Reactions with Electrophiles
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049102e
_journal_year                    2005
_chemical_formula_sum            'C18 H36 B10 Rh2'
_chemical_formula_weight         566.39
_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                 105.456(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0539(17)
_cell_length_b                   29.096(7)
_cell_length_c                   11.478(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2270.6(10)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.657
_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               4060397
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
C1 C 0.4839(11) 0.1181(2) -0.1300(8) 0.0108(19) Uani 1 1 d . . .
H1 H 0.324(9) 0.1202(19) -0.148(6) 0.013 Uiso 1 1 d . . .
B2 B 0.5444(14) 0.1213(3) -0.2487(9) 0.017(2) Uani 1 1 d . . .
H2 H 0.421(9) 0.127(2) -0.337(7) 0.020 Uiso 1 1 d . . .
B3 B 0.6333(13) 0.1110(3) -0.0109(9) 0.014(2) Uani 1 1 d . . .
H3 H 0.568(9) 0.1038(19) 0.072(6) 0.017 Uiso 1 1 d . . .
Rh4 Rh 0.68372(9) 0.176994(19) -0.11387(6) 0.01049(16) Uani 1 1 d . . .
C41 C 0.8287(11) 0.2331(2) -0.0071(7) 0.0129(19) Uani 1 1 d . . .
H41A H 0.9581 0.2249 0.0499 0.015 Uiso 1 1 calc R . .
C42 C 0.6612(12) 0.2190(2) 0.0329(8) 0.020(2) Uani 1 1 d . . .
H42A H 0.6964 0.2028 0.1126 0.024 Uiso 1 1 calc R . .
C43 C 0.4671(11) 0.2441(2) 0.0066(8) 0.024(2) Uani 1 1 d . . .
H43A H 0.4824 0.2719 0.0581 0.029 Uiso 1 1 calc R . .
H43B H 0.3684 0.2240 0.0281 0.029 Uiso 1 1 calc R . .
C44 C 0.3910(12) 0.2584(2) -0.1261(8) 0.025(2) Uani 1 1 d . . .
H44A H 0.2455 0.2598 -0.1480 0.030 Uiso 1 1 calc R . .
H44B H 0.4409 0.2894 -0.1368 0.030 Uiso 1 1 calc R . .
C45 C 0.4551(11) 0.2250(2) -0.2096(8) 0.018(2) Uani 1 1 d . . .
H45A H 0.3445 0.2104 -0.2715 0.021 Uiso 1 1 calc R . .
C46 C 0.6276(11) 0.2314(2) -0.2469(8) 0.017(2) Uani 1 1 d . . .
H46A H 0.6159 0.2202 -0.3309 0.020 Uiso 1 1 calc R . .
C47 C 0.7729(11) 0.2706(2) -0.2094(7) 0.018(2) Uani 1 1 d . . .
H47A H 0.8921 0.2638 -0.2364 0.022 Uiso 1 1 calc R . .
H47B H 0.7135 0.2992 -0.2501 0.022 Uiso 1 1 calc R . .
C48 C 0.8309(12) 0.2781(2) -0.0752(8) 0.020(2) Uani 1 1 d . . .
H48A H 0.7387 0.3001 -0.0537 0.024 Uiso 1 1 calc R . .
H48B H 0.9645 0.2916 -0.0503 0.024 Uiso 1 1 calc R . .
B5 B 0.5997(13) 0.0646(3) -0.1332(8) 0.010(2) Uani 1 1 d . . .
H5 H 0.522(9) 0.0384(19) -0.142(6) 0.012 Uiso 1 1 d . . .
C6 C 0.7842(11) 0.1302(2) -0.2481(7) 0.0106(19) Uani 1 1 d . . .
H6 H 0.773(9) 0.1450(19) -0.330(6) 0.013 Uiso 1 1 d . . .
B7 B 0.8892(13) 0.1289(3) 0.0105(9) 0.013(2) Uani 1 1 d . . .
H7 H 0.968(9) 0.1437(19) 0.100(6) 0.015 Uiso 1 1 d . . .
B8 B 0.8142(13) 0.0704(3) -0.0019(10) 0.019(2) Uani 1 1 d . . .
H8 H 0.841(9) 0.0461(19) 0.094(6) 0.023 Uiso 1 1 d . . .
B9 B 0.7157(14) 0.0745(3) -0.2627(9) 0.016(2) Uani 1 1 d . . .
H9 H 0.667(10) 0.061(2) -0.333(6) 0.019 Uiso 1 1 d . . .
B10 B 0.9644(12) 0.1419(3) -0.1234(9) 0.009(2) Uani 1 1 d . . .
H10 H 1.070(9) 0.1643(18) -0.127(6) 0.010 Uiso 1 1 d . . .
B11 B 0.8475(12) 0.0471(3) -0.1331(9) 0.011(2) Uani 1 1 d . . .
H11 H 0.882(9) 0.0106(19) -0.134(6) 0.013 Uiso 1 1 d . . .
B12 B 0.9585(13) 0.0892(3) -0.2061(10) 0.018(2) Uani 1 1 d . . .
H12 H 1.053(9) 0.0831(19) -0.276(6) 0.021 Uiso 1 1 d . . .
B13 B 1.0214(13) 0.0877(3) -0.0459(9) 0.014(2) Uani 1 1 d . . .
H13 H 1.167(9) 0.079(2) -0.003(6) 0.017 Uiso 1 1 d . . .
Rh2 Rh 0.72923(9) 0.07691(2) 0.18139(6) 0.01127(17) Uani 1 1 d . . .
C21 C 0.8460(11) 0.0250(2) 0.3121(7) 0.0158(14) Uani 1 1 d U . .
H21A H 0.8813 -0.0040 0.2758 0.019 Uiso 1 1 calc R . .
C22 C 0.9852(10) 0.0595(2) 0.3221(7) 0.0146(19) Uani 1 1 d U . .
H22A H 1.1012 0.0506 0.2927 0.018 Uiso 1 1 calc R . .
C23 C 1.0273(11) 0.0970(2) 0.4166(8) 0.021(2) Uani 1 1 d U . .
H23A H 1.1036 0.1218 0.3912 0.026 Uiso 1 1 calc R . .
H23B H 1.1076 0.0843 0.4942 0.026 Uiso 1 1 calc R . .
C24 C 0.8350(11) 0.1167(2) 0.4341(7) 0.0150(14) Uani 1 1 d U . .
H24A H 0.7938 0.0979 0.4949 0.018 Uiso 1 1 calc R . .
H24B H 0.8602 0.1483 0.4669 0.018 Uiso 1 1 calc R . .
C25 C 0.6688(11) 0.1182(2) 0.3202(7) 0.0158(14) Uani 1 1 d U . .
H25A H 0.6210 0.1499 0.2937 0.019 Uiso 1 1 calc R . .
C26 C 0.5259(11) 0.0842(2) 0.2868(7) 0.0136(19) Uani 1 1 d U . .
H26A H 0.3935 0.0957 0.2409 0.016 Uiso 1 1 calc R . .
C27 C 0.5211(11) 0.0409(2) 0.3582(7) 0.016(2) Uani 1 1 d U . .
H27A H 0.4249 0.0193 0.3079 0.019 Uiso 1 1 calc R . .
H27B H 0.4751 0.0486 0.4302 0.019 Uiso 1 1 calc R . .
C28 C 0.7229(11) 0.0168(2) 0.3999(7) 0.0150(14) Uani 1 1 d U . .
H28A H 0.7943 0.0285 0.4807 0.018 Uiso 1 1 calc R . .
H28B H 0.7027 -0.0167 0.4071 0.018 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
C1 B3 1.502(12) . ?
C1 B2 1.535(11) . ?
C1 B5 1.765(10) . ?
C1 Rh4 2.194(7) . ?
B2 C6 1.709(11) . ?
B2 B9 1.856(13) . ?
B2 B5 2.087(13) . ?
B2 Rh4 2.276(10) . ?
B3 B8 1.722(12) . ?
B3 B7 1.832(12) . ?
B3 B5 1.917(12) . ?
B3 Rh4 2.331(9) . ?
B3 Rh2 2.349(10) . ?
Rh4 C42 2.122(7) . ?
Rh4 C41 2.131(7) . ?
Rh4 C46 2.162(7) . ?
Rh4 C45 2.194(7) . ?
Rh4 B7 2.234(9) . ?
Rh4 B10 2.256(8) . ?
Rh4 C6 2.305(7) . ?
C41 C42 1.437(9) . ?
C41 C48 1.526(9) . ?
C42 C43 1.509(10) . ?
C43 C44 1.531(11) . ?
C44 C45 1.516(9) . ?
C45 C46 1.406(9) . ?
C46 C47 1.517(10) . ?
C47 C48 1.501(10) . ?
B5 B11 1.820(11) . ?
B5 B8 1.837(13) . ?
B5 B9 1.900(12) . ?
C6 B10 1.676(12) . ?
C6 B9 1.686(12) . ?
C6 B12 1.688(11) . ?
B7 B13 1.747(11) . ?
B7 B8 1.777(12) . ?
B7 B10 1.795(12) . ?
B8 B11 1.724(12) . ?
B8 B13 1.743(11) . ?
B8 Rh2 2.343(10) . ?
B9 B12 1.716(12) . ?
B9 B11 1.725(14) . ?
B10 B12 1.798(12) . ?
B10 B13 1.804(12) . ?
B11 B12 1.780(12) . ?
B11 B13 1.801(13) . ?
B12 B13 1.774(14) . ?
Rh2 C26 2.119(6) . ?
Rh2 C25 2.128(7) . ?
Rh2 C21 2.135(7) . ?
Rh2 C22 2.138(8) . ?
C21 C22 1.388(9) . ?
C21 C28 1.514(8) . ?
C22 C23 1.510(9) . ?
C23 C24 1.535(9) . ?
C24 C25 1.507(11) . ?
C25 C26 1.393(9) . ?
C26 C27 1.507(8) . ?
C27 C28 1.544(9) . ?
