#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100411.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_7100411
loop_
_publ_author_name
'Ellis, David'
'Lopez, Maria Elena'
'McIntosh, Ruaraidh'
'Rosair, Georgina M.'
'Welch, Alan J.'
_publ_section_title
;
Fourteen-vertex homo- and heterobimetallic metallacarboranes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500236b
_journal_year                    2005
_chemical_formula_moiety         'C38 H50 B10 Ni P2 Ru'
_chemical_formula_sum            'C38 H50 B10 Ni P2 Ru'
_chemical_formula_weight         836.60
_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                 92.338(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7337(9)
_cell_length_b                   17.0657(12)
_cell_length_c                   17.4612(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3791.3(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.466
_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               7100411
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
Ru1 Ru 0.75182(2) -0.001602(16) 0.034326(16) 0.02268(13) Uani 1 1 d . . .
C2 C 0.7407(3) 0.0866(2) -0.0620(2) 0.0346(10) Uani 1 1 d D . .
H2C H 0.729(3) 0.0606(19) -0.1238(13) 0.042 Uiso 1 1 d D . .
B3 B 0.8651(3) 0.0852(2) -0.0177(2) 0.0246(10) Uani 1 1 d D . .
H3C H 0.931(2) 0.0594(17) -0.0495(17) 0.029 Uiso 1 1 d D . .
B4 B 0.8753(3) 0.0809(2) 0.0834(2) 0.0262(10) Uani 1 1 d D . .
H4C H 0.9480(19) 0.0584(18) 0.1137(17) 0.031 Uiso 1 1 d D . .
B5 B 0.7633(3) 0.0783(2) 0.1376(2) 0.0253(10) Uani 1 1 d D . .
H5C H 0.777(3) 0.0526(18) 0.1939(13) 0.030 Uiso 1 1 d D . .
B6 B 0.6393(3) 0.0831(3) 0.0904(3) 0.0273(10) Uani 1 1 d D . .
H6C H 0.571(2) 0.0569(18) 0.1164(17) 0.033 Uiso 1 1 d D . .
B7 B 0.6315(3) 0.0861(2) -0.0097(2) 0.0220(9) Uani 1 1 d D . .
H7C H 0.5648(19) 0.0619(17) -0.0387(16) 0.026 Uiso 1 1 d D . .
B8 B 0.8082(3) 0.1746(2) -0.0540(2) 0.0251(10) Uani 1 1 d D . .
H8C H 0.845(2) 0.1988(18) -0.1061(14) 0.030 Uiso 1 1 d D . .
B9 B 0.8841(3) 0.1728(2) 0.0347(2) 0.0231(10) Uani 1 1 d D . .
H9C H 0.9643(17) 0.1980(18) 0.0388(18) 0.028 Uiso 1 1 d D . .
C10 C 0.8278(3) 0.1643(2) 0.1221(2) 0.0316(9) Uani 1 1 d D . .
H10C H 0.881(2) 0.1889(19) 0.1700(16) 0.038 Uiso 1 1 d D . .
B11 B 0.6983(3) 0.1696(3) 0.1274(2) 0.0261(10) Uani 1 1 d D . .
H11C H 0.671(2) 0.1929(18) 0.1799(13) 0.031 Uiso 1 1 d D . .
B12 B 0.6195(3) 0.1732(2) 0.0408(2) 0.0250(10) Uani 1 1 d D . .
H12C H 0.5408(17) 0.1968(18) 0.0417(18) 0.030 Uiso 1 1 d D . .
B13 B 0.6740(3) 0.1728(2) -0.0500(2) 0.0254(10) Uani 1 1 d D . .
H13C H 0.624(2) 0.1934(18) -0.0961(15) 0.030 Uiso 1 1 d D . .
Ni14 Ni 0.75079(3) 0.25167(3) 0.03613(2) 0.02341(15) Uani 1 1 d . . .
P1 P 0.63112(8) 0.34518(6) 0.03842(5) 0.0256(2) Uani 1 1 d . . .
P2 P 0.87221(7) 0.34368(6) 0.03139(5) 0.0246(2) Uani 1 1 d . . .
C10L C 0.7524(3) -0.1000(2) -0.0528(2) 0.0314(9) Uani 1 1 d . A .
C11 C 0.8470(3) -0.1012(2) -0.0061(2) 0.0303(9) Uani 1 1 d . . .
H11 H 0.9126 -0.0992 -0.0300 0.036 Uiso 1 1 calc R . .
C12 C 0.8456(3) -0.1052(2) 0.0733(2) 0.0304(9) Uani 1 1 d . . .
H12 H 0.9102 -0.1058 0.1025 0.037 Uiso 1 1 calc R . .
C13 C 0.7502(3) -0.1083(2) 0.1114(2) 0.0336(10) Uani 1 1 d . . .
C14 C 0.6556(3) -0.1048(2) 0.0654(2) 0.0328(10) Uani 1 1 d . . .
H14 H 0.5901 -0.1050 0.0896 0.039 Uiso 1 1 calc R . .
C15 C 0.6563(3) -0.1010(2) -0.0142(2) 0.0338(10) Uani 1 1 d . . .
H15 H 0.5916 -0.0991 -0.0432 0.041 Uiso 1 1 calc R . .
C16 C 0.7493(4) -0.1149(3) 0.1977(2) 0.0496(12) Uani 1 1 d . . .
H16A H 0.7464 -0.1703 0.2123 0.074 Uiso 1 1 calc R . .
H16B H 0.6876 -0.0875 0.2163 0.074 Uiso 1 1 calc R . .
H16C H 0.8133 -0.0911 0.2204 0.074 Uiso 1 1 calc R . .
C17 C 0.7535(5) -0.1000(3) -0.1392(3) 0.0714(18) Uani 1 1 d D . .
H17A H 0.8030 -0.0559 -0.1486 0.086 Uiso 0.575(6) 1 calc PR A 1
H17B H 0.7064 -0.0550 -0.1536 0.086 Uiso 0.425(6) 1 calc PR A 2
C18 C 0.6674(6) -0.0784(4) -0.1844(4) 0.046(2) Uani 0.575(6) 1 d PD A 1
H18A H 0.6176 -0.1221 -0.1883 0.069 Uiso 0.575(6) 1 calc PR A 1
H18B H 0.6900 -0.0646 -0.2357 0.069 Uiso 0.575(6) 1 calc PR A 1
H18C H 0.6334 -0.0330 -0.1616 0.069 Uiso 0.575(6) 1 calc PR A 1
C19 C 0.8190(6) -0.1723(4) -0.1657(4) 0.055(3) Uani 0.575(6) 1 d PD A 1
H19A H 0.8206 -0.1727 -0.2218 0.082 Uiso 0.575(6) 1 calc PR A 1
H19B H 0.7863 -0.2208 -0.1481 0.082 Uiso 0.575(6) 1 calc PR A 1
H19C H 0.8909 -0.1687 -0.1438 0.082 Uiso 0.575(6) 1 calc PR A 1
C18A C 0.8333(7) -0.0893(6) -0.1817(5) 0.040(3) Uani 0.425(6) 1 d PD A 2
H18D H 0.8104 -0.0931 -0.2358 0.061 Uiso 0.425(6) 1 calc PR A 2
H18E H 0.8866 -0.1294 -0.1698 0.061 Uiso 0.425(6) 1 calc PR A 2
H18F H 0.8634 -0.0373 -0.1715 0.061 Uiso 0.425(6) 1 calc PR A 2
C19A C 0.6789(8) -0.1796(5) -0.1651(6) 0.054(3) Uani 0.425(6) 1 d PD A 2
H19D H 0.6099 -0.1754 -0.1426 0.081 Uiso 0.425(6) 1 calc PR A 2
H19E H 0.7140 -0.2274 -0.1465 0.081 Uiso 0.425(6) 1 calc PR A 2
H19F H 0.6700 -0.1816 -0.2211 0.081 Uiso 0.425(6) 1 calc PR A 2
C101 C 0.6972(3) 0.4362(2) 0.0112(2) 0.0284(9) Uani 1 1 d . . .
H11Z H 0.7041 0.4381 -0.0451 0.034 Uiso 1 1 calc R . .
H10D H 0.6558 0.4822 0.0268 0.034 Uiso 1 1 calc R . .
C102 C 0.8072(3) 0.4374(2) 0.0522(2) 0.0288(9) Uani 1 1 d . . .
H10A H 0.8005 0.4436 0.1082 0.035 Uiso 1 1 calc R . .
H10B H 0.8491 0.4817 0.0333 0.035 Uiso 1 1 calc R . .
C111 C 0.5222(3) 0.3416(2) -0.0340(2) 0.0255(9) Uani 1 1 d . . .
C112 C 0.5459(3) 0.3390(2) -0.1114(2) 0.0309(9) Uani 1 1 d . . .
H112 H 0.6172 0.3383 -0.1253 0.037 Uiso 1 1 calc R . .
C113 C 0.4664(3) 0.3375(2) -0.1685(2) 0.0344(10) Uani 1 1 d . . .
H113 H 0.4839 0.3364 -0.2209 0.041 Uiso 1 1 calc R . .
C114 C 0.3624(3) 0.3375(2) -0.1493(2) 0.0361(10) Uani 1 1 d . . .
H114 H 0.3079 0.3363 -0.1881 0.043 Uiso 1 1 calc R . .
C115 C 0.3384(3) 0.3392(2) -0.0718(2) 0.0397(11) Uani 1 1 d . . .
H115 H 0.2670 0.3391 -0.0580 0.048 Uiso 1 1 calc R . .
C116 C 0.4160(3) 0.3412(2) -0.0160(2) 0.0345(10) Uani 1 1 d . . .
H116 H 0.3978 0.3422 0.0363 0.041 Uiso 1 1 calc R . .
C121 C 0.5623(3) 0.3708(2) 0.1262(2) 0.0299(9) Uani 1 1 d . . .
C122 C 0.5526(4) 0.4467(3) 0.1507(2) 0.0516(13) Uani 1 1 d . . .
H122 H 0.5847 0.4880 0.1236 0.062 Uiso 1 1 calc R . .
C123 C 0.4954(4) 0.4635(3) 0.2159(3) 0.0622(15) Uani 1 1 d . . .
H123 H 0.4905 0.5162 0.2329 0.075 Uiso 1 1 calc R . .
C124 C 0.4468(3) 0.4056(3) 0.2552(2) 0.0425(11) Uani 1 1 d . . .
H124 H 0.4072 0.4177 0.2987 0.051 Uiso 1 1 calc R . .
C125 C 0.4562(3) 0.3310(3) 0.2312(2) 0.0427(11) Uani 1 1 d . . .
H125 H 0.4226 0.2903 0.2581 0.051 Uiso 1 1 calc R . .
C126 C 0.5141(3) 0.3122(3) 0.1677(2) 0.0419(11) Uani 1 1 d . . .
H126 H 0.5208 0.2590 0.1526 0.050 Uiso 1 1 calc R . .
C211 C 0.9818(3) 0.3457(2) 0.1034(2) 0.0271(9) Uani 1 1 d . . .
C212 C 0.9571(3) 0.3335(2) 0.1797(2) 0.0330(10) Uani 1 1 d . . .
H212 H 0.8869 0.3210 0.1918 0.040 Uiso 1 1 calc R . .
C213 C 1.0342(3) 0.3394(2) 0.2381(2) 0.0387(10) Uani 1 1 d . . .
H213 H 1.0162 0.3315 0.2898 0.046 Uiso 1 1 calc R . .
C214 C 1.1375(4) 0.3568(2) 0.2213(2) 0.0435(11) Uani 1 1 d . . .
H214 H 1.1904 0.3599 0.2611 0.052 Uiso 1 1 calc R . .
C215 C 1.1618(3) 0.3694(2) 0.1462(3) 0.0422(11) Uani 1 1 d . . .
H215 H 1.2321 0.3820 0.1346 0.051 Uiso 1 1 calc R . .
C216 C 1.0853(3) 0.3642(2) 0.0868(2) 0.0329(10) Uani 1 1 d . . .
H216 H 1.1036 0.3731 0.0353 0.039 Uiso 1 1 calc R . .
C221 C 0.9384(3) 0.3615(2) -0.0590(2) 0.0261(9) Uani 1 1 d . . .
C222 C 0.9243(3) 0.4303(2) -0.0993(2) 0.0420(11) Uani 1 1 d . . .
H222 H 0.8762 0.4685 -0.0821 0.050 Uiso 1 1 calc R . .
C223 C 0.9802(4) 0.4447(3) -0.1654(3) 0.0546(13) Uani 1 1 d . . .
H223 H 0.9697 0.4925 -0.1924 0.066 Uiso 1 1 calc R . .
C224 C 1.0493(3) 0.3908(2) -0.1913(2) 0.0420(11) Uani 1 1 d . . .
H224 H 1.0878 0.4011 -0.2357 0.050 Uiso 1 1 calc R . .
C225 C 1.0627(3) 0.3210(2) -0.1522(2) 0.0301(9) Uani 1 1 d . . .
H225 H 1.1098 0.2827 -0.1702 0.036 Uiso 1 1 calc R . .
C226 C 1.0081(3) 0.3065(2) -0.0871(2) 0.0291(9) Uani 1 1 d . . .
H226 H 1.0182 0.2581 -0.0609 0.035 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
Ru1 C11 2.220(3) . ?
Ru1 C12 2.224(4) . ?
Ru1 C14 2.225(4) . ?
Ru1 C15 2.234(4) . ?
Ru1 B4 2.253(4) . ?
Ru1 B7 2.254(4) . ?
Ru1 C2 2.257(4) . ?
Ru1 B5 2.261(4) . ?
Ru1 C13 2.265(4) . ?
Ru1 C10L 2.267(4) . ?
Ru1 B3 2.281(4) . ?
Ru1 B6 2.283(4) . ?
C2 B7 1.695(5) . ?
C2 B13 1.717(6) . ?
C2 B8 1.733(6) . ?
C2 B3 1.733(6) . ?
C2 H2C 1.170(18) . ?
B3 B4 1.765(6) . ?
B3 B9 1.766(6) . ?
B3 B8 1.795(6) . ?
B3 H3C 1.115(18) . ?
B4 C10 1.698(6) . ?
B4 B5 1.745(6) . ?
B4 B9 1.791(6) . ?
B4 H4C 1.115(18) . ?
B5 C10 1.708(6) . ?
B5 B6 1.752(6) . ?
B5 B11 1.769(6) . ?
B5 H5C 1.086(18) . ?
B6 B7 1.746(6) . ?
B6 B11 1.768(6) . ?
B6 B12 1.777(6) . ?
B6 H6C 1.090(18) . ?
B7 B13 1.735(6) . ?
B7 B12 1.738(6) . ?
B7 H7C 1.056(18) . ?
B8 B13 1.713(6) . ?
B8 B9 1.793(6) . ?
B8 Ni14 2.198(4) . ?
B8 H8C 1.118(18) . ?
B9 C10 1.719(5) . ?
B9 Ni14 2.167(4) . ?
B9 H9C 1.107(18) . ?
C10 B11 1.657(5) . ?
C10 Ni14 2.306(4) . ?
C10 H10C 1.133(18) . ?
B11 B12 1.781(6) . ?
B11 Ni14 2.244(4) . ?
B11 H11C 1.071(18) . ?
B12 B13 1.757(6) . ?
B12 Ni14 2.147(4) . ?
B12 H12C 1.080(18) . ?
B13 Ni14 2.215(4) . ?
B13 H13C 1.063(18) . ?
Ni14 P2 2.2075(10) . ?
Ni14 P1 2.2080(10) . ?
P1 C101 1.838(4) . ?
P1 C111 1.839(4) . ?
P1 C121 1.850(4) . ?
P2 C211 1.841(4) . ?
P2 C102 1.843(4) . ?
P2 C221 1.844(4) . ?
C10L C15 1.421(5) . ?
C10L C11 1.426(5) . ?
C10L C17 1.509(6) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(5) . ?
C13 C16 1.511(6) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18A 1.296(9) . ?
C17 C18 1.375(8) . ?
C17 C19 1.570(7) . ?
C17 C19A 1.708(10) . ?
C17 H17A 1.0000 . ?
C17 H17B 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C101 C102 1.548(5) . ?
C101 H11Z 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C111 C112 1.398(5) . ?
C111 C116 1.402(5) . ?
C112 C113 1.391(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.399(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.360(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.371(5) . ?
C121 C126 1.393(5) . ?
C122 C123 1.405(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.367(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.348(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C211 C212 1.397(5) . ?
C211 C216 1.398(5) . ?
C212 C213 1.390(5) . ?
C212 H212 0.9500 . ?
C213 C214 1.391(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.377(6) . ?
C214 H214 0.9500 . ?
C215 C216 1.397(6) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.378(5) . ?
C221 C226 1.395(5) . ?
C222 C223 1.402(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.364(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.379(5) . ?
C224 H224 0.9500 . ?
C225 C226 1.378(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
