#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:39:20 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060986.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_4060986
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         'C20 H28 B4 Ir Mo N O3'
_chemical_formula_sum            'C20 H28 B4 Ir Mo N O3'
_chemical_formula_weight         661.81
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.8180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2740(6)
_cell_length_b                   10.5875(2)
_cell_length_c                   17.3862(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4675.24(17)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.880
_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      'C 2/c'
_cod_database_code               4060986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ir1 Ir 0.122240(4) 0.031250(8) 0.482671(6) 0.01301(4) Uani 1 1 d . . .
Mo1 Mo 0.168583(8) 0.270316(18) 0.555120(14) 0.01426(5) Uani 1 1 d . . .
N1 N 0.24750(9) 0.1865(2) 0.63748(15) 0.0185(4) Uani 1 1 d . . .
O1 O 0.21776(10) 0.54315(18) 0.60034(17) 0.0286(5) Uani 1 1 d . . .
O2 O 0.08122(9) 0.46740(16) 0.44903(16) 0.0238(4) Uani 1 1 d . . .
O3 O 0.14573(10) 0.2904(2) 0.71216(15) 0.0309(5) Uani 1 1 d . . .
B1 B 0.08405(12) 0.1960(3) 0.48742(19) 0.0169(5) Uani 1 1 d . . .
H1 H 0.0588(16) 0.213(3) 0.512(3) 0.029(10) Uiso 1 1 d . . .
H12 H 0.0555(15) 0.228(3) 0.397(2) 0.023(9) Uiso 1 1 d . . .
B2 B 0.05600(13) 0.1206(3) 0.3774(2) 0.0199(5) Uani 1 1 d . . .
H2 H 0.0207(19) 0.075(4) 0.341(3) 0.051(13) Uiso 1 1 d . . .
H23 H 0.0729(13) 0.158(3) 0.326(2) 0.017(8) Uiso 1 1 d . . .
B3 B 0.10839(14) 0.0766(3) 0.3546(2) 0.0220(6) Uani 1 1 d . . .
H3 H 0.1062(17) -0.006(4) 0.310(3) 0.027(9) Uiso 1 1 d . . .
H34 H 0.143(2) 0.146(5) 0.360(4) 0.079(17) Uiso 1 1 d . . .
B4 B 0.17235(12) 0.1288(3) 0.4450(2) 0.0187(5) Uani 1 1 d . . .
H4 H 0.2065(15) 0.078(3) 0.451(2) 0.026(9) Uiso 1 1 d . . .
H4M H 0.1861(18) 0.235(4) 0.463(3) 0.042(12) Uiso 1 1 d . . .
C1 C 0.15630(11) -0.0798(2) 0.61013(17) 0.0175(4) Uani 1 1 d . . .
C2 C 0.17782(10) -0.1293(2) 0.55826(18) 0.0178(5) Uani 1 1 d . . .
C3 C 0.13555(11) -0.1783(2) 0.47768(18) 0.0190(5) Uani 1 1 d . . .
C4 C 0.08710(10) -0.1600(2) 0.47900(17) 0.0159(4) Uani 1 1 d . . .
C5 C 0.10005(10) -0.0987(2) 0.56136(16) 0.0154(4) Uani 1 1 d . . .
C6 C 0.18656(14) -0.0353(2) 0.7045(2) 0.0241(6) Uani 1 1 d . . .
H6A H 0.1982 -0.1084 0.7443 0.036 Uiso 1 1 calc R . .
H6B H 0.1639 0.0185 0.7173 0.036 Uiso 1 1 calc R . .
H6C H 0.2173 0.0132 0.7133 0.036 Uiso 1 1 calc R . .
C7 C 0.23498(11) -0.1412(3) 0.5860(2) 0.0268(6) Uani 1 1 d . . .
H7A H 0.2563 -0.0981 0.6428 0.040 Uiso 1 1 calc R . .
H7B H 0.2413 -0.1026 0.5410 0.040 Uiso 1 1 calc R . .
H7C H 0.2447 -0.2307 0.5923 0.040 Uiso 1 1 calc R . .
C8 C 0.14101(14) -0.2453(3) 0.4070(2) 0.0274(6) Uani 1 1 d . . .
H8A H 0.1677 -0.2028 0.3980 0.041 Uiso 1 1 calc R . .
H8B H 0.1072 -0.2441 0.3516 0.041 Uiso 1 1 calc R . .
H8C H 0.1517 -0.3330 0.4251 0.041 Uiso 1 1 calc R . .
C9 C 0.03409(11) -0.2045(3) 0.40919(19) 0.0221(5) Uani 1 1 d . . .
H9A H 0.0069 -0.1641 0.4179 0.033 Uiso 1 1 calc R . .
H9B H 0.0319 -0.2964 0.4133 0.033 Uiso 1 1 calc R . .
H9C H 0.0287 -0.1822 0.3506 0.033 Uiso 1 1 calc R . .
C10 C 0.06370(12) -0.0712(3) 0.5968(2) 0.0233(5) Uani 1 1 d . . .
H10A H 0.0273 -0.0690 0.5477 0.035 Uiso 1 1 calc R . .
H10B H 0.0728 0.0107 0.6270 0.035 Uiso 1 1 calc R . .
H10C H 0.0673 -0.1375 0.6389 0.035 Uiso 1 1 calc R . .
C11 C 0.29005(11) 0.1531(2) 0.68079(18) 0.0182(4) Uani 1 1 d . . .
C12 C 0.34353(10) 0.1130(2) 0.73504(17) 0.0175(4) Uani 1 1 d . . .
C13 C 0.36812(12) 0.1231(2) 0.82733(19) 0.0219(5) Uani 1 1 d . . .
H13 H 0.3491 0.1534 0.8546 0.026 Uiso 1 1 calc R . .
C14 C 0.42001(13) 0.0889(3) 0.8782(2) 0.0270(6) Uani 1 1 d . . .
H14 H 0.4369 0.0960 0.9409 0.032 Uiso 1 1 calc R . .
C15 C 0.44818(13) 0.0440(3) 0.8388(2) 0.0274(6) Uani 1 1 d . . .
H15 H 0.4841 0.0212 0.8747 0.033 Uiso 1 1 calc R . .
C16 C 0.42382(14) 0.0324(3) 0.7472(2) 0.0273(6) Uani 1 1 d . . .
H16 H 0.4430 0.0012 0.7204 0.033 Uiso 1 1 calc R . .
C17 C 0.37144(12) 0.0665(3) 0.69501(19) 0.0224(5) Uani 1 1 d . . .
H17 H 0.3546 0.0583 0.6324 0.027 Uiso 1 1 calc R . .
C18 C 0.20292(11) 0.4409(3) 0.58755(19) 0.0203(5) Uani 1 1 d . . .
C19 C 0.11188(11) 0.3859(2) 0.48642(17) 0.0180(4) Uani 1 1 d . . .
C20 C 0.15505(11) 0.2852(2) 0.65556(18) 0.0199(5) Uani 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 B1 2.096(3) . ?
Ir1 B3 2.110(3) . ?
Ir1 B2 2.116(3) . ?
Ir1 B4 2.146(3) . ?
Ir1 C5 2.252(2) . ?
Ir1 C1 2.256(2) . ?
Ir1 C4 2.258(2) . ?
Ir1 C3 2.262(2) . ?
Ir1 C2 2.267(3) . ?
Ir1 Mo1 2.8521(2) . ?
Mo1 C19 1.926(3) . ?
Mo1 C20 1.980(3) . ?
Mo1 C18 2.007(3) . ?
Mo1 N1 2.210(2) . ?
Mo1 B1 2.287(3) . ?
Mo1 B4 2.476(3) . ?
Mo1 H4M 1.95(5) . ?
N1 C11 1.145(3) . ?
O1 C18 1.146(3) . ?
O2 C19 1.180(3) . ?
O3 C20 1.146(3) . ?
B1 B2 1.847(4) . ?
B1 H1 1.04(4) . ?
B1 H12 1.41(4) . ?
B2 B3 1.824(5) . ?
B2 H12 1.19(3) . ?
B2 H2 1.02(5) . ?
B2 H23 1.28(3) . ?
B3 B4 1.831(5) . ?
B3 H23 1.25(3) . ?
B3 H3 1.15(4) . ?
B3 H34 1.21(5) . ?
B4 H34 1.30(5) . ?
B4 H4 1.09(4) . ?
B4 H4M 1.18(4) . ?
C1 C2 1.432(4) . ?
C1 C5 1.443(4) . ?
C1 C6 1.501(4) . ?
C2 C3 1.428(4) . ?
C2 C7 1.499(4) . ?
C3 C4 1.443(3) . ?
C3 C8 1.494(4) . ?
C4 C5 1.441(3) . ?
C4 C9 1.493(4) . ?
C5 C10 1.500(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 . ?
C11 C12 1.433(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.400(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
