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#$Date: 2018-08-17 14:40:32 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061112.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_4061112
loop_
_publ_author_name
'Pittard, Karl A.'
'Lee, John P.'
'Cundari, Thomas R.'
'Gunnoe, T. Brent'
'Petersen, Jeffrey L.'
_publ_section_title
;
 Reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate)
 with Heteroaromatic Substrates: Stoichiometric and Catalytic C--H
 Activation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5514
_journal_page_last               5523
_journal_paper_doi               10.1021/om049508r
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C14 H13 B N6 O Ru S'
_chemical_formula_weight         425.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.405(3)
_cell_angle_beta                 77.475(3)
_cell_angle_gamma                78.396(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9108(14)
_cell_length_b                   9.7896(15)
_cell_length_c                   10.1999(17)
_cell_measurement_temperature    295(2)
_cell_volume                     823.1(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.716
_cod_database_code               4061112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ru1 Ru 0.83543(3) 0.68980(3) 0.90819(3) 0.02921(12) Uani 1 1 d . . .
S1 S 0.79891(12) 0.45098(9) 1.03076(11) 0.0353(2) Uani 1 1 d . . .
O1 O 0.8795(5) 0.7588(4) 1.1621(4) 0.0693(11) Uani 1 1 d . . .
N1 N 0.8702(4) 0.8924(3) 0.7814(4) 0.0352(7) Uani 1 1 d . . .
N2 N 0.7734(4) 0.9625(3) 0.6891(4) 0.0432(8) Uani 1 1 d . . .
N3 N 0.7916(4) 0.6457(3) 0.7274(4) 0.0374(8) Uani 1 1 d . . .
N4 N 0.7061(4) 0.7484(4) 0.6421(4) 0.0398(8) Uani 1 1 d . . .
N5 N 0.5918(4) 0.7806(3) 0.9346(4) 0.0381(8) Uani 1 1 d . . .
N6 N 0.5329(4) 0.8639(3) 0.8212(4) 0.0423(8) Uani 1 1 d . . .
B1 B 0.6381(6) 0.8936(5) 0.6802(6) 0.0453(12) Uani 1 1 d . . .
H1A H 0.576(4) 0.963(3) 0.589(4) 0.025(9) Uiso 1 1 d . . .
C1 C 0.9766(5) 0.9768(4) 0.7639(5) 0.0424(10) Uani 1 1 d . . .
H1 H 1.0588 0.9540 0.8129 0.051 Uiso 1 1 calc R . .
C2 C 0.9485(6) 1.1022(4) 0.6637(5) 0.0533(12) Uani 1 1 d . . .
H2 H 1.0045 1.1793 0.6333 0.064 Uiso 1 1 calc R . .
C3 C 0.8201(6) 1.0886(4) 0.6187(5) 0.0533(12) Uani 1 1 d . . .
H3 H 0.7725 1.1565 0.5497 0.064 Uiso 1 1 calc R . .
C4 C 0.8364(6) 0.5348(5) 0.6696(5) 0.0508(11) Uani 1 1 d . . .
H4 H 0.8971 0.4488 0.7061 0.061 Uiso 1 1 calc R . .
C5 C 0.7791(7) 0.5671(6) 0.5470(6) 0.0661(15) Uani 1 1 d . . .
H5 H 0.7931 0.5085 0.4865 0.079 Uiso 1 1 calc R . .
C6 C 0.6978(6) 0.7025(6) 0.5333(5) 0.0560(12) Uani 1 1 d . . .
H6 H 0.6455 0.7541 0.4605 0.067 Uiso 1 1 calc R . .
C7 C 0.4803(6) 0.7895(4) 1.0422(6) 0.0493(11) Uani 1 1 d . . .
H7 H 0.4894 0.7433 1.1341 0.059 Uiso 1 1 calc R . .
C8 C 0.3481(6) 0.8769(5) 0.9993(7) 0.0620(15) Uani 1 1 d . . .
H8 H 0.2534 0.8990 1.0543 0.074 Uiso 1 1 calc R . .
C9 C 0.3872(5) 0.9233(5) 0.8589(6) 0.0549(13) Uani 1 1 d . . .
H9 H 0.3232 0.9857 0.7995 0.066 Uiso 1 1 calc R . .
C10 C 0.8641(5) 0.7327(4) 1.0629(5) 0.0394(9) Uani 1 1 d . . .
C11 C 0.6366(5) 0.4472(4) 1.1615(5) 0.0466(11) Uani 1 1 d . . .
H11 H 0.5345 0.4806 1.1473 0.056 Uiso 1 1 calc R . .
C12 C 0.6800(5) 0.3896(5) 1.2838(5) 0.0485(11) Uani 1 1 d . . .
H12 H 0.6100 0.3760 1.3669 0.058 Uiso 1 1 calc R . .
C13 C 0.8462(5) 0.3497(4) 1.2770(5) 0.0416(9) Uani 1 1 d . . .
H13 H 0.8913 0.3089 1.3562 0.050 Uiso 1 1 calc R . .
C14 C 0.9324(5) 0.3757(3) 1.1470(4) 0.0326(8) 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
Ru1 C10 1.824(4) . ?
Ru1 C14 2.043(4) 2_767 ?
Ru1 N1 2.076(3) . ?
Ru1 N3 2.139(3) . ?
Ru1 N5 2.164(3) . ?
Ru1 S1 2.3653(10) . ?
S1 C11 1.740(5) . ?
S1 C14 1.767(4) . ?
O1 C10 1.154(5) . ?
N1 C1 1.331(5) . ?
N1 N2 1.358(5) . ?
N2 C3 1.335(5) . ?
N2 B1 1.525(6) . ?
N3 C4 1.332(5) . ?
N3 N4 1.352(5) . ?
N4 C6 1.332(5) . ?
N4 B1 1.550(6) . ?
N5 C7 1.321(6) . ?
N5 N6 1.353(5) . ?
N6 C9 1.334(6) . ?
N6 B1 1.523(7) . ?
C1 C2 1.373(7) . ?
C2 C3 1.365(7) . ?
C4 C5 1.383(7) . ?
C5 C6 1.362(8) . ?
C7 C8 1.384(7) . ?
C8 C9 1.362(8) . ?
C11 C12 1.321(7) . ?
C12 C13 1.445(6) . ?
C13 C14 1.363(6) . ?
C14 Ru1 2.043(4) 2_767 ?
