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#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063006.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_4063006
loop_
_publ_author_name
'Hata, Mitsuhiro'
'Kautz, Jason A.'
'Lu, Xiu Lian'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Revisiting [Mn(CO)₃(η⁵-nido-7,8-C₂B₉H₁₁)], the dicarbollide
analogue of [(η⁵-C₅H₅)Mn(CO)₃]: reactivity studies leading to
boron-atom functionalization
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049822l
_journal_year                    2004
_chemical_formula_sum            'C8 H17 B9 Mn N O3'
_chemical_formula_weight         327.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.397(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9981(12)
_cell_length_b                   9.0076(9)
_cell_length_c                   13.6019(15)
_cell_measurement_temperature    110(2)
_cell_volume                     1502.1(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.448
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn Mn 0.13195(2) 0.62963(3) 0.28712(2) 0.01547(9) Uani 1 1 d . A .
C1 C 0.22444(14) 0.81980(18) 0.36487(14) 0.0166(3) Uani 1 1 d . A .
H1 H 0.1865 0.8505 0.4207 0.020 Uiso 1 1 calc R . .
C2 C 0.16557(14) 0.84803(18) 0.24183(14) 0.0179(3) Uani 1 1 d . A .
H2 H 0.0869 0.8990 0.2127 0.021 Uiso 1 1 calc R . .
B7 B 0.19823(17) 0.7156(2) 0.16857(16) 0.0200(4) Uani 1 1 d . A .
H7 H 0.1453 0.6761 0.0900 0.024 Uiso 1 1 calc R . .
B8 B 0.29190(16) 0.5962(2) 0.26165(17) 0.0192(4) Uani 1 1 d . . .
B4 B 0.30248(15) 0.6676(2) 0.38942(16) 0.0166(4) Uani 1 1 d . A .
H4 H 0.3199 0.5955 0.4602 0.020 Uiso 1 1 calc R . .
B6 B 0.27091(16) 0.9654(2) 0.30743(17) 0.0201(4) Uani 1 1 d . A .
H6 H 0.2621 1.0863 0.3223 0.024 Uiso 1 1 calc R . .
B11 B 0.25747(17) 0.8975(2) 0.18220(17) 0.0214(4) Uani 1 1 d . . .
H11 H 0.2403 0.9743 0.1138 0.026 Uiso 1 1 calc R A .
B12 B 0.34226(16) 0.7386(2) 0.19762(16) 0.0193(4) Uani 1 1 d . A .
H12 H 0.3831 0.7098 0.1394 0.023 Uiso 1 1 calc R . .
B9 B 0.40715(16) 0.7085(2) 0.33371(16) 0.0185(4) Uani 1 1 d . A .
H9 H 0.4908 0.6595 0.3662 0.022 Uiso 1 1 calc R . .
B5 B 0.36176(16) 0.8494(2) 0.40082(16) 0.0196(4) Uani 1 1 d . . .
H5 H 0.4143 0.8943 0.4779 0.023 Uiso 1 1 calc R A .
B10 B 0.38654(16) 0.8931(2) 0.28326(16) 0.0186(4) Uani 1 1 d . A .
H10 H 0.4562 0.9653 0.2818 0.022 Uiso 1 1 calc R . .
N1 N 0.3107(2) 0.4382(2) 0.2241(2) 0.0151(6) Uani 0.726(6) 1 d P A 1
C11 C 0.26274(18) 0.4003(2) 0.10429(18) 0.0332(5) Uani 0.726(6) 1 d P A 1
H11A H 0.2211 0.4854 0.0664 0.050 Uiso 0.726(6) 1 calc PR A 1
H11B H 0.2147 0.3137 0.0941 0.050 Uiso 0.726(6) 1 calc PR A 1
H11C H 0.3227 0.3782 0.0779 0.050 Uiso 0.726(6) 1 calc PR A 1
C12 C 0.3666(2) 0.3347(3) 0.2815(2) 0.0191(7) Uani 0.726(6) 1 d P A 1
H12 H 0.3744 0.2443 0.2487 0.023 Uiso 0.726(6) 1 calc PR A 1
C13 C 0.41741(16) 0.3456(2) 0.39013(17) 0.0296(4) Uani 0.726(6) 1 d P A 1
H13A H 0.4556 0.2526 0.4169 0.044 Uiso 0.726(6) 1 calc PR A 1
H13B H 0.3621 0.3641 0.4232 0.044 Uiso 0.726(6) 1 calc PR A 1
H13C H 0.4699 0.4277 0.4060 0.044 Uiso 0.726(6) 1 calc PR A 1
N1A N 0.3430(5) 0.4249(7) 0.2747(6) 0.0113(13) Uani 0.274(6) 1 d P A 2
C11A C 0.41741(16) 0.3456(2) 0.39013(17) 0.0296(4) Uani 0.274(6) 1 d P A 2
H11D H 0.4355 0.2432 0.3779 0.044 Uiso 0.274(6) 1 calc PR A 2
H11E H 0.3747 0.3458 0.4375 0.044 Uiso 0.274(6) 1 calc PR A 2
H11F H 0.4848 0.4022 0.4214 0.044 Uiso 0.274(6) 1 calc PR A 2
C12A C 0.3253(5) 0.3431(6) 0.1944(5) 0.0137(16) Uani 0.274(6) 1 d P A 2
H12A H 0.3552 0.2461 0.1987 0.016 Uiso 0.274(6) 1 calc PR A 2
C13A C 0.26274(18) 0.4003(2) 0.10429(18) 0.0332(5) Uani 0.274(6) 1 d P A 2
H13D H 0.2379 0.4992 0.1163 0.050 Uiso 0.274(6) 1 calc PR A 2
H13E H 0.1995 0.3358 0.0735 0.050 Uiso 0.274(6) 1 calc PR A 2
H13F H 0.3048 0.4080 0.0566 0.050 Uiso 0.274(6) 1 calc PR A 2
C21 C 0.02859(14) 0.56229(19) 0.17206(15) 0.0200(3) Uani 1 1 d . . .
C22 C 0.14466(14) 0.4521(2) 0.34912(15) 0.0222(4) Uani 1 1 d . . .
C23 C 0.02459(15) 0.6746(2) 0.34035(16) 0.0223(4) Uani 1 1 d . . .
O21 O -0.03732(11) 0.52219(15) 0.09776(11) 0.0260(3) Uani 1 1 d . A .
O22 O 0.15486(12) 0.33761(16) 0.38815(13) 0.0334(3) Uani 1 1 d . A .
O23 O -0.04443(12) 0.69834(17) 0.37283(13) 0.0353(4) Uani 1 1 d . A .
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
Mn C22 1.7896(19) . ?
Mn C21 1.7959(19) . ?
Mn C23 1.8184(19) . ?
Mn C2 2.1493(16) . ?
Mn C1 2.1572(17) . ?
Mn B7 2.206(2) . ?
Mn B4 2.2176(19) . ?
Mn B8 2.2387(19) . ?
C1 C2 1.613(2) . ?
C1 B4 1.672(3) . ?
C1 B5 1.708(3) . ?
C1 B6 1.735(3) . ?
C2 B7 1.696(3) . ?
C2 B11 1.711(3) . ?
C2 B6 1.726(3) . ?
B7 B12 1.792(3) . ?
B7 B11 1.794(3) . ?
B7 B8 1.794(3) . ?
B8 N1 1.558(3) . ?
B8 N1A 1.666(6) . ?
B8 B12 1.792(3) . ?
B8 B9 1.804(3) . ?
B8 B4 1.815(3) . ?
B4 B5 1.794(3) . ?
B4 B9 1.802(3) . ?
B6 B5 1.762(3) . ?
B6 B11 1.763(3) . ?
B6 B10 1.766(3) . ?
B11 B12 1.776(3) . ?
B11 B10 1.781(3) . ?
B12 B9 1.782(3) . ?
B12 B10 1.783(3) . ?
B9 B5 1.774(3) . ?
B9 B10 1.785(3) . ?
B5 B10 1.777(3) . ?
N1 C12 1.277(4) . ?
N1 C11 1.577(4) . ?
C12 C13 1.407(3) . ?
N1A C12A 1.274(10) . ?
C21 O21 1.145(2) . ?
C22 O22 1.147(2) . ?
C23 O23 1.144(2) . ?
