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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060987.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_4060987
loop_
_publ_author_name
'Macías, Ramón'
'Fehlner, Thomas P.'
'Beatty, Alicia M.'
'Noll, Bruce'
_publ_section_title
;
 Heterobimetallic Metallaborane Chemistry: Synthesis and Characterization
 of a "Lightly Stabilized" Molybdairidahexaborane, [{Cp*Ir}{(CO)3(THF)Mo}B4H8],
 and Its Direct Conversion to [{Cp*Ir}{(CO)3(L)Mo}B4H8]
 (L = CO, PPh3, NCPh, CNBu, NH3, PPh3CHC(O)OMe)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5994
_journal_page_last               6001
_journal_paper_doi               10.1021/om049308f
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C18 H32 B4 Ir Mo N O3'
_chemical_formula_sum            'C18 H32 B4 Ir Mo N O3'
_chemical_formula_weight         641.83
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7651(3)
_cell_length_b                   13.8575(3)
_cell_length_c                   24.5446(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4681.88(17)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.821
_cod_database_code               4060987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Ir1 Ir 0.161469(7) 0.080782(6) 0.663396(3) 0.01325(3) Uani 1 1 d . . .
Mo2 Mo 0.046060(18) 0.193965(18) 0.590780(9) 0.02265(5) Uani 1 1 d . A .
B1 B 0.2092(3) 0.2152(2) 0.62994(15) 0.0271(7) Uani 1 1 d . . .
B2 B 0.2172(3) 0.2022(2) 0.70423(15) 0.0302(7) Uani 1 1 d . . .
B3 B 0.1039(3) 0.1553(2) 0.73118(13) 0.0256(7) Uani 1 1 d . . .
B4 B 0.0186(2) 0.1285(2) 0.67516(11) 0.0215(6) Uani 1 1 d . . .
O1 O -0.09707(19) 0.30979(19) 0.66377(8) 0.0431(6) Uani 1 1 d . . .
O2 O -0.11632(17) 0.0443(2) 0.56522(10) 0.0470(6) Uani 1 1 d . . .
O3 O -0.0627(3) 0.3401(3) 0.51419(11) 0.0774(11) Uani 1 1 d . . .
C1 C 0.15621(19) -0.06375(18) 0.62027(10) 0.0172(5) Uani 1 1 d . . .
C2 C 0.25138(19) -0.02330(18) 0.61262(10) 0.0174(5) Uani 1 1 d . . .
C3 C 0.29554(19) -0.01351(18) 0.66519(10) 0.0179(5) Uani 1 1 d . . .
C4 C 0.22781(18) -0.04617(18) 0.70567(9) 0.0152(5) Uani 1 1 d . . .
C5 C 0.14139(19) -0.07778(18) 0.67772(10) 0.0160(5) Uani 1 1 d . . .
C6 C 0.0893(2) -0.0973(2) 0.57617(11) 0.0260(6) Uani 1 1 d . . .
H6A H 0.1049 -0.1641 0.5665 0.039 Uiso 1 1 calc R . .
H6B H 0.0971 -0.0560 0.5441 0.039 Uiso 1 1 calc R . .
H6C H 0.0220 -0.0937 0.5890 0.039 Uiso 1 1 calc R . .
C7 C 0.3012(2) -0.0065(2) 0.55935(11) 0.0263(6) Uani 1 1 d . . .
H7A H 0.3370 0.0545 0.5608 0.040 Uiso 1 1 calc R . .
H7B H 0.2526 -0.0036 0.5302 0.040 Uiso 1 1 calc R . .
H7C H 0.3465 -0.0596 0.5521 0.040 Uiso 1 1 calc R . .
C8 C 0.3976(2) 0.0201(2) 0.67532(12) 0.0273(6) Uani 1 1 d . . .
H8A H 0.4033 0.0435 0.7129 0.041 Uiso 1 1 calc R . .
H8B H 0.4135 0.0724 0.6500 0.041 Uiso 1 1 calc R . .
H8C H 0.4427 -0.0338 0.6697 0.041 Uiso 1 1 calc R . .
C9 C 0.2473(2) -0.0517(2) 0.76566(10) 0.0215(5) Uani 1 1 d . . .
H9A H 0.2800 -0.1128 0.7741 0.032 Uiso 1 1 calc R . .
H9B H 0.1858 -0.0483 0.7856 0.032 Uiso 1 1 calc R . .
H9C H 0.2890 0.0023 0.7765 0.032 Uiso 1 1 calc R . .
C10 C 0.0549(2) -0.1250(2) 0.70331(11) 0.0240(6) Uani 1 1 d . . .
H10A H -0.0040 -0.1063 0.6834 0.036 Uiso 1 1 calc R . .
H10B H 0.0493 -0.1043 0.7414 0.036 Uiso 1 1 calc R . .
H10C H 0.0625 -0.1952 0.7019 0.036 Uiso 1 1 calc R . .
C11 C -0.0414(2) 0.2622(2) 0.64026(11) 0.0295(7) Uani 1 1 d . . .
C12 C -0.0557(2) 0.1006(3) 0.57321(11) 0.0325(7) Uani 1 1 d . . .
C13 C -0.0203(3) 0.2861(3) 0.54025(13) 0.0482(10) Uani 1 1 d . . .
C14 C 0.1322(3) 0.1645(3) 0.51828(12) 0.0377(8) Uani 1 1 d . . .
N1 N 0.1837(5) 0.1777(5) 0.4799(3) 0.0276(14) Uani 0.556(8) 1 d P A 1
C15 C 0.2007(5) 0.1621(5) 0.4201(2) 0.0272(13) Uani 0.556(8) 1 d P A 1
H15A H 0.2718 0.1603 0.4141 0.033 Uiso 0.556(8) 1 calc PR A 1
H15B H 0.1750 0.0976 0.4106 0.033 Uiso 0.556(8) 1 calc PR A 1
C16 C 0.1643(4) 0.2235(5) 0.3863(2) 0.0411(19) Uani 0.556(8) 1 d P A 1
H16A H 0.1315 0.1837 0.3583 0.049 Uiso 0.556(8) 1 calc PR A 1
H16B H 0.2211 0.2529 0.3679 0.049 Uiso 0.556(8) 1 calc PR A 1
C17 C 0.0981(7) 0.3037(7) 0.3964(3) 0.0362(19) Uani 0.556(8) 1 d P A 1
H17A H 0.0603 0.2891 0.4297 0.043 Uiso 0.556(8) 1 calc PR A 1
H17B H 0.0515 0.3073 0.3657 0.043 Uiso 0.556(8) 1 calc PR A 1
C18 C 0.1450(10) 0.4030(9) 0.4033(6) 0.053(4) Uani 0.556(8) 1 d P A 1
H18A H 0.1788 0.4058 0.4384 0.080 Uiso 0.556(8) 1 calc PR A 1
H18B H 0.0946 0.4530 0.4022 0.080 Uiso 0.556(8) 1 calc PR A 1
H18C H 0.1916 0.4140 0.3738 0.080 Uiso 0.556(8) 1 calc PR A 1
N1A N 0.1585(6) 0.1468(6) 0.4734(3) 0.0192(14) Uani 0.444(8) 1 d P A 2
C15A C 0.2374(6) 0.1982(7) 0.4296(3) 0.0284(18) Uani 0.444(8) 1 d P A 2
H15C H 0.2992 0.2097 0.4492 0.034 Uiso 0.444(8) 1 calc PR A 2
H15D H 0.2509 0.1515 0.4000 0.034 Uiso 0.444(8) 1 calc PR A 2
C16A C 0.2120(6) 0.2731(6) 0.4093(3) 0.035(2) Uani 0.444(8) 1 d P A 2
H16C H 0.2255 0.2638 0.3700 0.042 Uiso 0.444(8) 1 calc PR A 2
H16D H 0.2611 0.3201 0.4220 0.042 Uiso 0.444(8) 1 calc PR A 2
C17B C 0.1201(10) 0.3288(11) 0.4098(6) 0.023(3) Uani 0.289(5) 1 d P A 2
H17C H 0.0858 0.3146 0.4444 0.028 Uiso 0.289(5) 1 calc PR A 2
H17D H 0.0786 0.3049 0.3797 0.028 Uiso 0.289(5) 1 calc PR A 2
C17C C 0.1861(18) 0.3329(15) 0.4282(10) 0.035(5) Uani 0.155(3) 1 d P A 3
C18A C 0.1289(11) 0.4359(10) 0.4044(7) 0.033(3) Uani 0.444(8) 1 d P A 2
H18D H 0.1713 0.4608 0.4333 0.049 Uiso 0.444(8) 1 calc PR A 2
H18E H 0.0645 0.4654 0.4077 0.049 Uiso 0.444(8) 1 calc PR A 2
H18F H 0.1568 0.4518 0.3688 0.049 Uiso 0.444(8) 1 calc PR A 2
H1 H 0.279(2) 0.216(2) 0.6086(13) 0.025(8) Uiso 1 1 d . . .
H1M H 0.155(2) 0.276(2) 0.6096(14) 0.028(9) Uiso 1 1 d . . .
H34 H 0.030(2) 0.189(2) 0.7215(12) 0.026(8) Uiso 1 1 d . . .
H4 H -0.045(2) 0.087(2) 0.6869(14) 0.029(9) Uiso 1 1 d . . .
H2 H 0.283(3) 0.197(2) 0.7294(14) 0.033(9) Uiso 1 1 d . . .
H23 H 0.148(2) 0.234(2) 0.7334(14) 0.033(9) Uiso 1 1 d . . .
H3 H 0.101(3) 0.129(3) 0.7719(14) 0.038(9) Uiso 1 1 d . . .
H12 H 0.229(3) 0.272(3) 0.6731(14) 0.050(11) 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
Ir1 B4 2.095(3) . ?
Ir1 B2 2.104(3) . ?
Ir1 B3 2.112(3) . ?
Ir1 B1 2.140(3) . ?
Ir1 C4 2.237(2) . ?
Ir1 C5 2.242(2) . ?
Ir1 C3 2.262(3) . ?
Ir1 C1 2.267(2) . ?
Ir1 C2 2.273(2) . ?
Ir1 Mo2 2.8566(2) . ?
Mo2 C11 1.954(3) . ?
Mo2 C12 1.955(4) . ?
Mo2 C13 2.001(3) . ?
Mo2 C14 2.177(3) . ?
Mo2 B4 2.293(3) . ?
Mo2 B1 2.460(4) . ?
Mo2 H1M 1.94(3) . ?
B1 B2 1.836(5) . ?
B1 H1 1.10(3) . ?
B1 H1M 1.24(3) . ?
B1 H12 1.34(4) . ?
B2 B3 1.815(5) . ?
B2 H2 1.10(3) . ?
B2 H23 1.27(3) . ?
B2 H12 1.24(4) . ?
B3 B4 1.846(5) . ?
B3 H34 1.14(3) . ?
B3 H23 1.25(3) . ?
B3 H3 1.07(3) . ?
B4 H34 1.42(3) . ?
B4 H4 1.09(3) . ?
O1 C11 1.164(3) . ?
O2 C12 1.159(4) . ?
O3 C13 1.144(4) . ?
C1 C2 1.437(4) . ?
C1 C5 1.438(3) . ?
C1 C6 1.495(4) . ?
C2 C3 1.433(3) . ?
C2 C7 1.494(4) . ?
C3 C4 1.436(3) . ?
C3 C8 1.501(4) . ?
C4 C5 1.441(3) . ?
C4 C9 1.499(3) . ?
C5 C10 1.497(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 N1A 1.185(8) . ?
C14 N1 1.192(7) . ?
N1 C15 1.502(9) . ?
C15 C16 1.290(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.459(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1A C15A 1.686(11) . ?
C15A C16A 1.204(11) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17B 1.482(18) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17B C18A 1.496(18) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
