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#$Date: 2016-03-21 06:15:42 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178499 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/10/4061025.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_4061025
loop_
_publ_author_name
'Lail, Marty'
'Bell, Christen M.'
'Conner, David M.'
'Cundari, Thomas R.'
'Gunnoe, T. Brent'
'Petersen, Jeffrey L.'
_publ_section_title
;
Experimental and Computational Studies of Ru(II) Catalyzed Addition of
Arene C-H Bonds to Olefins
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049404g
_journal_year                    2004
_chemical_formula_moiety         'C20 H22 B N7 O Ru'
_chemical_formula_sum            'C20 H22 B N7 O Ru'
_chemical_formula_weight         488.33
_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                 92.715(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6082(9)
_cell_length_b                   12.2077(10)
_cell_length_c                   15.9446(13)
_cell_measurement_temperature    295(2)
_cell_volume                     2257.0(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.437
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061025
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
Ru1 Ru 0.25322(2) 0.86076(2) 0.171564(17) 0.05038(12) Uani 1 1 d . . .
O1 O 0.0245(3) 0.8963(3) 0.2430(2) 0.1005(12) Uani 1 1 d . . .
N1 N 0.3418(3) 0.9155(3) 0.27860(18) 0.0565(7) Uani 1 1 d . . .
N2 N 0.4352(3) 0.8579(2) 0.3092(2) 0.0627(8) Uani 1 1 d . . .
N3 N 0.4205(3) 0.8383(2) 0.12357(19) 0.0568(8) Uani 1 1 d . . .
N4 N 0.5043(3) 0.7915(2) 0.1729(2) 0.0608(8) Uani 1 1 d . . .
N5 N 0.2803(3) 0.6949(3) 0.22123(19) 0.0589(7) Uani 1 1 d . . .
N6 N 0.3830(3) 0.6702(3) 0.2597(2) 0.0622(8) Uani 1 1 d . . .
N7 N 0.1904(2) 0.8027(3) 0.0599(2) 0.0588(8) Uani 1 1 d . . .
B1 B 0.4791(4) 0.7569(4) 0.2634(3) 0.0669(12) Uani 1 1 d . . .
C1 C 0.3298(4) 0.9995(3) 0.3298(2) 0.0708(11) Uani 1 1 d . . .
H1 H 0.2726 1.0526 0.3236 0.085 Uiso 1 1 calc R . .
C2 C 0.4137(5) 0.9973(4) 0.3935(3) 0.0956(16) Uani 1 1 d . . .
H2 H 0.4240 1.0468 0.4375 0.115 Uiso 1 1 calc R . .
C3 C 0.4779(4) 0.9081(4) 0.3784(3) 0.0840(13) Uani 1 1 d . . .
H3 H 0.5419 0.8851 0.4110 0.101 Uiso 1 1 calc R . .
C4 C 0.4652(4) 0.8567(3) 0.0494(3) 0.0691(11) Uani 1 1 d . . .
H4 H 0.4260 0.8883 0.0034 0.083 Uiso 1 1 calc R . .
C5 C 0.5785(4) 0.8218(4) 0.0510(3) 0.0811(14) Uani 1 1 d . . .
H5 H 0.6290 0.8246 0.0075 0.097 Uiso 1 1 calc R . .
C6 C 0.6001(3) 0.7826(3) 0.1296(3) 0.0767(13) Uani 1 1 d . . .
H6 H 0.6701 0.7542 0.1502 0.092 Uiso 1 1 calc R . .
C7 C 0.2134(4) 0.6072(4) 0.2284(3) 0.0770(12) Uani 1 1 d . . .
H7 H 0.1378 0.6013 0.2068 0.092 Uiso 1 1 calc R . .
C8 C 0.2722(5) 0.5268(4) 0.2724(4) 0.0957(15) Uani 1 1 d . . .
H8 H 0.2449 0.4580 0.2865 0.115 Uiso 1 1 calc R . .
C9 C 0.3789(5) 0.5687(4) 0.2910(3) 0.0841(13) Uani 1 1 d . . .
H9 H 0.4388 0.5329 0.3205 0.101 Uiso 1 1 calc R . .
C10 C 0.1706(3) 0.7695(3) -0.0052(3) 0.0640(10) Uani 1 1 d . . .
C11 C 0.1464(4) 0.7263(5) -0.0884(3) 0.0996(17) Uani 1 1 d . . .
H11A H 0.2115 0.6848 -0.1055 0.149 Uiso 1 1 calc R . .
H11B H 0.1319 0.7857 -0.1270 0.149 Uiso 1 1 calc R . .
H11C H 0.0798 0.6797 -0.0881 0.149 Uiso 1 1 calc R . .
C12 C 0.1129(3) 0.8817(3) 0.2151(2) 0.0643(10) Uani 1 1 d . . .
C13 C 0.2492(3) 1.0205(3) 0.1202(3) 0.0634(10) Uani 1 1 d . . .
H13A H 0.2937 1.0676 0.1585 0.076 Uiso 1 1 calc R . .
H13B H 0.2893 1.0182 0.0682 0.076 Uiso 1 1 calc R . .
C14 C 0.1368(4) 1.0737(4) 0.1021(4) 0.111(2) Uani 1 1 d . . .
H14A H 0.1007 1.0858 0.1549 0.133 Uiso 1 1 calc R . .
H14B H 0.0882 1.0233 0.0694 0.133 Uiso 1 1 calc R . .
C15 C 0.1394(4) 1.1822(4) 0.0553(4) 0.0833(14) Uani 1 1 d . . .
C16 C 0.1079(4) 1.1905(4) -0.0279(4) 0.0869(14) Uani 1 1 d . . .
H16 H 0.0883 1.1274 -0.0581 0.104 Uiso 1 1 calc R . .
C17 C 0.1044(4) 1.2910(6) -0.0687(4) 0.0997(17) Uani 1 1 d . . .
H17 H 0.0818 1.2953 -0.1253 0.120 Uiso 1 1 calc R . .
C18 C 0.1341(5) 1.3820(5) -0.0255(5) 0.109(2) Uani 1 1 d . . .
H18 H 0.1300 1.4497 -0.0522 0.130 Uiso 1 1 calc R . .
C19 C 0.1695(6) 1.3766(5) 0.0555(5) 0.116(2) Uani 1 1 d . . .
H19 H 0.1924 1.4400 0.0840 0.139 Uiso 1 1 calc R . .
C20 C 0.1721(4) 1.2771(5) 0.0972(4) 0.0996(16) Uani 1 1 d . . .
H20 H 0.1960 1.2741 0.1537 0.120 Uiso 1 1 calc R . .
H1A H 0.556(4) 0.726(4) 0.296(3) 0.120 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
Ru1 C12 1.819(4) . ?
Ru1 N7 2.020(3) . ?
Ru1 N1 2.062(3) . ?
Ru1 C13 2.115(4) . ?
Ru1 N3 2.138(3) . ?
Ru1 N5 2.191(3) . ?
O1 C12 1.151(4) . ?
N1 C1 1.323(4) . ?
N1 N2 1.362(4) . ?
N2 C3 1.336(5) . ?
N2 B1 1.533(6) . ?
N3 C4 1.332(5) . ?
N3 N4 1.349(4) . ?
N4 C6 1.340(5) . ?
N4 B1 1.544(6) . ?
N5 C7 1.331(5) . ?
N5 N6 1.349(4) . ?
N6 C9 1.338(5) . ?
N6 B1 1.537(6) . ?
N7 C10 1.128(5) . ?
C1 C2 1.373(6) . ?
C2 C3 1.348(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.353(6) . ?
C7 C8 1.369(6) . ?
C8 C9 1.359(7) . ?
C10 C11 1.443(6) . ?
C13 C14 1.474(6) . ?
C14 C15 1.521(7) . ?
C15 C16 1.363(7) . ?
C15 C20 1.381(7) . ?
C16 C17 1.388(7) . ?
C17 C18 1.344(8) . ?
C18 C19 1.338(8) . ?
C19 C20 1.384(7) . ?
