#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100796.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_7100796
loop_
_publ_author_name
'A.L. Balch'
'James C. Fettinger'
'Marilyn M. Olmstead'
'David Pham'
'Jay Stork'
'Ngon Tran'
_publ_section_title
;
Variation in Crystallization Conditions Allows the
Isolation of Trimeric as Well as Dimeric and Monomeric Forms of [(Alkyl
Isocyanide)4RhI]+.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513700d
_journal_year                    2006
_chemical_formula_sum            'C48 H91 Cl3 N12 O4.5 Rh3'
_chemical_formula_weight         1323.41
_chemical_name_common            '[Rh3(CN-iPr)12]Cl3.4.5H2O'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5193(6)
_cell_length_b                   22.7979(6)
_cell_length_c                   14.0456(4)
_cell_measurement_temperature    180(2)
_cell_volume                     6890.7(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.276
_cod_original_formula_sum        'C48 H91 Cl3 N12 O4.50 Rh3'
_cod_database_code               7100796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
Rh1 Rh 0.63433(2) 0.216057(19) 0.0000 0.04140(13) Uani 1 2 d S . .
Rh2 Rh 0.77773(2) 0.229645(17) 0.0000 0.03953(13) Uani 1 2 d S . .
Rh3 Rh 0.91382(2) 0.270602(19) 0.0000 0.04322(13) Uani 1 2 d S . .
N1 N 0.6418(3) 0.0807(2) 0.0000 0.0632(14) Uani 1 2 d SU . .
N2 N 0.6308(2) 0.21112(19) 0.2207(3) 0.0713(12) Uani 1 1 d U . .
N3 N 0.5965(2) 0.3478(2) 0.0000 0.0595(14) Uani 1 2 d SU . .
N4 N 0.80153(18) 0.13892(16) 0.1615(3) 0.0614(10) Uani 1 1 d U . .
N5 N 0.75410(18) 0.32154(19) 0.1594(3) 0.0736(12) Uani 1 1 d U . .
N6 N 0.9763(3) 0.1479(3) 0.0000 0.0798(19) Uani 1 2 d SU . .
N7 N 0.9183(2) 0.2730(2) 0.2205(3) 0.0779(13) Uani 1 1 d U . .
N8 N 0.8823(3) 0.4035(2) 0.0000 0.0720(17) Uani 1 2 d SU . .
C1 C 0.6415(3) 0.1310(3) 0.0000 0.0489(14) Uani 1 2 d SU . .
C2 C 0.6360(4) 0.0171(3) 0.0000 0.093(3) Uani 1 2 d SU . .
H2 H 0.6784 -0.0007 0.0000 0.112 Uiso 1 2 calc SR . .
C3 C 0.6027(4) -0.0007(3) 0.0899(6) 0.132(3) Uani 1 1 d U . .
H3A H 0.6254 0.0144 0.1452 0.198 Uiso 1 1 calc R . .
H3B H 0.6005 -0.0436 0.0934 0.198 Uiso 1 1 calc R . .
H3C H 0.5605 0.0156 0.0896 0.198 Uiso 1 1 calc R . .
C4 C 0.6321(2) 0.21387(19) 0.1392(3) 0.0518(10) Uani 1 1 d U . .
C5 C 0.6283(5) 0.2057(4) 0.3243(4) 0.139(3) Uani 1 1 d U . .
H5 H 0.6701 0.2041 0.3550 0.166 Uiso 1 1 calc R . .
C6 C 0.5878(6) 0.1524(5) 0.3463(7) 0.212(6) Uani 1 1 d U . .
H6A H 0.5748 0.1536 0.4131 0.318 Uiso 1 1 calc R . .
H6B H 0.6116 0.1164 0.3347 0.318 Uiso 1 1 calc R . .
H6C H 0.5510 0.1528 0.3052 0.318 Uiso 1 1 calc R . .
C7 C 0.5881(6) 0.2530(5) 0.3621(6) 0.199(5) Uani 1 1 d U . .
H7A H 0.5552 0.2618 0.3160 0.298 Uiso 1 1 calc R . .
H7B H 0.6131 0.2883 0.3731 0.298 Uiso 1 1 calc R . .
H7C H 0.5694 0.2403 0.4223 0.298 Uiso 1 1 calc R . .
C8 C 0.6118(3) 0.3001(3) 0.0000 0.0468(13) Uani 1 2 d SU . .
C9 C 0.5787(4) 0.4090(3) 0.0000 0.099(3) Uani 1 2 d SU . .
H9 H 0.6173 0.4334 0.0000 0.119 Uiso 1 2 calc SR . .
C10 C 0.5419(4) 0.4232(3) 0.0884(6) 0.139(3) Uani 1 1 d U . .
H10A H 0.5004 0.4058 0.0834 0.208 Uiso 1 1 calc R . .
H10B H 0.5381 0.4659 0.0948 0.208 Uiso 1 1 calc R . .
H10C H 0.5632 0.4073 0.1443 0.208 Uiso 1 1 calc R . .
C11 C 0.79296(19) 0.17120(18) 0.1007(3) 0.0497(10) Uani 1 1 d U . .
C12 C 0.8082(3) 0.0976(3) 0.2405(4) 0.0861(17) Uani 1 1 d U . .
H12 H 0.8064 0.1203 0.3014 0.103 Uiso 1 1 calc R . .
C13 C 0.8704(4) 0.0681(4) 0.2351(6) 0.143(3) Uani 1 1 d U . .
H13A H 0.9033 0.0978 0.2373 0.214 Uiso 1 1 calc R . .
H13B H 0.8734 0.0461 0.1753 0.214 Uiso 1 1 calc R . .
H13C H 0.8751 0.0412 0.2890 0.214 Uiso 1 1 calc R . .
C14 C 0.7545(4) 0.0564(3) 0.2385(5) 0.122(2) Uani 1 1 d U . .
H14A H 0.7157 0.0787 0.2357 0.182 Uiso 1 1 calc R . .
H14B H 0.7549 0.0321 0.2961 0.182 Uiso 1 1 calc R . .
H14C H 0.7577 0.0311 0.1823 0.182 Uiso 1 1 calc R . .
C15 C 0.76263(19) 0.28843(18) 0.0993(3) 0.0514(10) Uani 1 1 d U . .
C16 C 0.7433(3) 0.3630(3) 0.2358(6) 0.115(3) Uani 1 1 d U . .
H16 H 0.7429 0.3371 0.2934 0.138 Uiso 1 1 calc R . .
C17 C 0.7968(3) 0.3986(3) 0.2517(6) 0.127(3) Uani 1 1 d U . .
H17A H 0.8337 0.3736 0.2566 0.190 Uiso 1 1 calc R . .
H17B H 0.7916 0.4208 0.3109 0.190 Uiso 1 1 calc R . .
H17C H 0.8019 0.4259 0.1983 0.190 Uiso 1 1 calc R . .
C18 C 0.6820(3) 0.3859(3) 0.2349(5) 0.0915(18) Uani 1 1 d U . .
H18A H 0.6746 0.4082 0.2934 0.137 Uiso 1 1 calc R . .
H18B H 0.6521 0.3535 0.2309 0.137 Uiso 1 1 calc R . .
H18C H 0.6768 0.4117 0.1797 0.137 Uiso 1 1 calc R . .
C19 C 0.9517(3) 0.1921(3) 0.0000 0.0537(15) Uani 1 2 d SU . .
C20 C 1.0127(6) 0.0952(5) 0.0000 0.137(5) Uani 1 2 d SU . .
H20 H 0.9784 0.0656 0.0000 0.165 Uiso 1 2 calc SR . .
C21 C 1.0399(3) 0.0819(3) 0.0891(4) 0.0888(17) Uani 1 1 d U . .
H21A H 1.0075 0.0797 0.1378 0.133 Uiso 1 1 calc R . .
H21B H 1.0697 0.1127 0.1060 0.133 Uiso 1 1 calc R . .
H21C H 1.0615 0.0442 0.0850 0.133 Uiso 1 1 calc R . .
C22 C 0.9164(2) 0.27197(19) 0.1396(3) 0.0555(11) Uani 1 1 d U . .
C23 C 0.9221(5) 0.2737(4) 0.3248(5) 0.137(3) Uani 1 1 d U . .
H23A H 0.8799 0.2748 0.3545 0.165 Uiso 1 1 calc R . .
C24 C 0.9578(6) 0.2199(4) 0.3551(6) 0.190(5) Uani 1 1 d U . .
H24A H 0.9314 0.1851 0.3483 0.285 Uiso 1 1 calc R . .
H24B H 0.9706 0.2240 0.4217 0.285 Uiso 1 1 calc R . .
H24C H 0.9948 0.2155 0.3148 0.285 Uiso 1 1 calc R . .
C25 C 0.9615(4) 0.3297(4) 0.3526(6) 0.159(4) Uani 1 1 d U . .
H25A H 0.9442 0.3643 0.3208 0.238 Uiso 1 1 calc R . .
H25B H 1.0047 0.3241 0.3325 0.238 Uiso 1 1 calc R . .
H25C H 0.9600 0.3353 0.4217 0.238 Uiso 1 1 calc R . .
C26 C 0.8924(3) 0.3541(3) 0.0000 0.0537(15) Uani 1 2 d SU . .
C27 C 0.8715(5) 0.4660(3) 0.0000 0.127(4) Uani 1 2 d SU . .
H27 H 0.8257 0.4736 0.0000 0.153 Uiso 1 2 calc SR . .
C28 C 0.8996(5) 0.4920(3) 0.0876(8) 0.185(5) Uani 1 1 d U . .
H28A H 0.8771 0.4780 0.1438 0.278 Uiso 1 1 calc R . .
H28B H 0.8968 0.5349 0.0844 0.278 Uiso 1 1 calc R . .
H28C H 0.9433 0.4803 0.0920 0.278 Uiso 1 1 calc R . .
Cl1 Cl 0.71175(10) 0.50029(9) 0.0000 0.0892(6) Uani 1 2 d S . .
Cl2 Cl 0.78159(11) -0.05589(12) 0.0000 0.0981(7) Uani 1 2 d S . .
Cl3 Cl 0.78627(19) 0.22603(13) 0.4221(3) 0.1052(11) Uani 0.50 1 d P . .
O1 O 0.8778(5) 0.1111(4) 0.5000 0.141(3) Uiso 1 2 d SD . .
H1 H 0.865(3) 0.130(2) 0.4538(4) 0.169 Uiso 1 1 d D . .
O2 O 0.8349(5) 0.3551(4) 0.5000 0.144(3) Uiso 1 2 d SD . .
H2A H 0.820(3) 0.338(3) 0.4538(4) 0.173 Uiso 1 1 d D . .
O3 O 0.8674(5) 0.0406(5) 0.0000 0.078(3) Uiso 0.50 2 d SP . .
O4 O 0.7058(4) 0.1124(4) 0.4684(6) 0.107(3) Uiso 0.50 1 d PD . .
H4 H 0.726(3) 0.134(2) 0.434(4) 0.129 Uiso 1 1 d D . .
O5A O 0.8260(7) -0.1792(7) 0.0000 0.109(4) Uiso 0.50 2 d SP . .
O5B O 0.8043(10) -0.1979(10) -0.0460(16) 0.122(7) Uiso 0.25 1 d P . .
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 C1 1.946(6) . ?
Rh1 C4 1.956(4) . ?
Rh1 C4 1.956(4) 6 ?
Rh1 C8 1.976(6) . ?
Rh1 Rh2 3.1012(6) . ?
Rh2 C15 1.962(4) . ?
Rh2 C15 1.962(4) 6 ?
Rh2 C11 1.970(4) 6 ?
Rh2 C11 1.970(4) . ?
Rh2 Rh3 3.0739(6) . ?
Rh3 C26 1.960(6) . ?
Rh3 C22 1.962(5) . ?
Rh3 C22 1.962(5) 6 ?
Rh3 C19 1.966(6) . ?
N1 C1 1.145(7) . ?
N1 C2 1.456(8) . ?
N2 C4 1.147(6) . ?
N2 C5 1.462(7) . ?
N3 C8 1.137(7) . ?
N3 C9 1.446(8) . ?
N4 C11 1.142(5) . ?
N4 C12 1.463(6) . ?
N5 C15 1.147(5) . ?
N5 C16 1.449(7) . ?
N6 C19 1.140(8) . ?
N6 C20 1.433(9) . ?
N7 C22 1.137(6) . ?
N7 C23 1.468(8) . ?
N8 C26 1.145(8) . ?
N8 C27 1.444(9) . ?
C2 C3 1.507(8) 6 ?
C2 C3 1.507(8) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C7 1.480(12) . ?
C5 C6 1.527(14) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.509(8) . ?
C9 C10 1.509(8) 6 ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C14 1.491(9) . ?
C12 C13 1.500(9) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C18 1.420(8) . ?
C16 C17 1.426(8) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.415(7) . ?
C20 C21 1.415(7) 6 ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.510(12) . ?
C23 C25 1.581(12) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.494(10) . ?
C27 C28 1.495(10) 6 ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl3 Cl3 2.188(8) 6_556 ?
O1 H1 0.826(10) . ?
O2 H2A 0.826(10) . ?
O4 O4 0.888(18) 6_556 ?
O4 H4 0.821(10) . ?
O5A O5B 0.90(2) 6 ?
O5A O5B 0.90(2) . ?
O5B O5B 1.29(4) 6 ?
