#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061850.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_4061850
loop_
_publ_author_name
'Yumiko Nakajima'
'Hiroharu Suzuk'
_publ_section_title
;
 Nitrogen-Nitrogen Bond Cleavage of Hydrazine Derivatives by Trinuclear
Pentahydride Complex of Ruthenium,
(Cp'Ru)3(m-H)3(m3-H)2 (Cp' = h5-C5Me5)
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C36 H53 N Ru3'
_chemical_formula_weight         803.00
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.489(6)
_cell_length_b                   18.610(10)
_cell_length_c                   11.046(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3453(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.545
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4061850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-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
Ru1 Ru 0.254404(15) 0.073148(13) 0.20385(2) 0.02832(12) Uani 1 1 d . . .
Ru2 Ru 0.14628(2) 0.0000 0.29349(3) 0.03015(13) Uani 1 2 d S . .
N1 N 0.2661(2) 0.0000 0.3434(3) 0.0270(7) Uani 1 2 d S . .
C1 C 0.3087(3) 0.0000 0.4720(4) 0.0313(9) Uani 1 2 d S . .
C2 C 0.3292(3) 0.0646(2) 0.5380(4) 0.0442(9) Uani 1 1 d . . .
C3 C 0.3692(3) 0.0643(3) 0.6662(4) 0.0500(10) Uani 1 1 d . . .
C4 C 0.3892(4) 0.0000 0.7298(5) 0.0466(13) Uani 1 2 d S . .
C5 C 0.3424(2) 0.1293(2) 0.1282(4) 0.0429(8) Uani 1 1 d . . .
C6 C 0.2658(2) 0.1397(2) 0.0442(3) 0.0386(7) Uani 1 1 d . . .
C7 C 0.2196(2) 0.17756(18) 0.1109(3) 0.0343(7) Uani 1 1 d . . .
C8 C 0.2683(2) 0.19044(19) 0.2367(3) 0.0381(8) Uani 1 1 d . . .
C9 C 0.3448(2) 0.1608(2) 0.2467(4) 0.0432(8) Uani 1 1 d . . .
C10 C 0.4129(4) 0.0984(3) 0.0936(7) 0.0794(18) Uani 1 1 d . . .
H10A H 0.4488 0.0773 0.1668 0.119 Uiso 1 1 calc R . .
H10B H 0.4398 0.1359 0.0619 0.119 Uiso 1 1 calc R . .
H10C H 0.3951 0.0623 0.0299 0.119 Uiso 1 1 calc R . .
C11 C 0.2393(4) 0.1202(3) -0.0927(4) 0.0698(16) Uani 1 1 d . . .
H11A H 0.1825 0.1143 -0.1187 0.105 Uiso 1 1 calc R . .
H11B H 0.2643 0.0761 -0.1058 0.105 Uiso 1 1 calc R . .
H11C H 0.2541 0.1578 -0.1413 0.105 Uiso 1 1 calc R . .
C12 C 0.1372(3) 0.2053(2) 0.0550(5) 0.0588(12) Uani 1 1 d . . .
H12A H 0.1141 0.2183 0.1213 0.088 Uiso 1 1 calc R . .
H12B H 0.1054 0.1687 0.0035 0.088 Uiso 1 1 calc R . .
H12C H 0.1391 0.2468 0.0043 0.088 Uiso 1 1 calc R . .
C13 C 0.2456(4) 0.2345(3) 0.3353(5) 0.0662(14) Uani 1 1 d . . .
H13A H 0.1929 0.2216 0.3376 0.099 Uiso 1 1 calc R . .
H13B H 0.2469 0.2846 0.3151 0.099 Uiso 1 1 calc R . .
H13C H 0.2825 0.2254 0.4161 0.099 Uiso 1 1 calc R . .
C14 C 0.4185(3) 0.1679(4) 0.3545(6) 0.0795(19) Uani 1 1 d . . .
H14A H 0.4436 0.1218 0.3732 0.119 Uiso 1 1 calc R . .
H14B H 0.4046 0.1856 0.4272 0.119 Uiso 1 1 calc R . .
H14C H 0.4545 0.2009 0.3321 0.119 Uiso 1 1 calc R . .
C15 C 0.0946(3) 0.0387(3) 0.4428(4) 0.0652(15) Uani 1 1 d . . .
C16 C 0.0456(3) 0.0606(2) 0.3242(5) 0.0527(11) Uani 1 1 d . . .
C17 C 0.0152(3) 0.0000 0.2524(5) 0.0436(12) Uani 1 2 d S . .
C18 C 0.1345(5) 0.0862(8) 0.5523(9) 0.176(6) Uani 1 1 d . . .
C19 C 0.0229(4) 0.1376(3) 0.2849(12) 0.126(4) Uani 1 1 d . . .
C20 C -0.0461(4) 0.0000 0.1253(8) 0.100(4) Uani 1 2 d S . .
H2 H 0.316(2) 0.107(2) 0.496(4) 0.030(9) Uiso 1 1 d . . .
H3 H 0.384(4) 0.112(3) 0.721(6) 0.082(18) Uiso 1 1 d . . .
H4 H 0.404(6) 0.0000 0.802(10) 0.10(3) Uiso 1 2 d S . .
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 N1 2.024(3) . ?
Ru1 C7 2.203(3) . ?
Ru1 C5 2.208(4) . ?
Ru1 C6 2.208(3) . ?
Ru1 C8 2.215(4) . ?
Ru1 C9 2.228(4) . ?
Ru1 Ru1 2.7226(16) 2 ?
Ru1 Ru2 2.7298(9) . ?
Ru2 N1 2.013(4) . ?
Ru2 C16 2.196(4) 2 ?
Ru2 C16 2.196(4) . ?
Ru2 C17 2.209(5) . ?
Ru2 C15 2.210(4) 2 ?
Ru2 C15 2.210(4) . ?
Ru2 Ru1 2.7298(9) 2 ?
N1 C1 1.408(6) . ?
N1 Ru1 2.024(3) 2 ?
C1 C2 1.400(5) . ?
C1 C2 1.400(5) 2 ?
C2 C3 1.395(6) . ?
C3 C4 1.382(5) . ?
C4 C3 1.382(5) 2 ?
C5 C6 1.414(6) . ?
C5 C9 1.424(6) . ?
C5 C10 1.503(6) . ?
C6 C7 1.422(5) . ?
C6 C11 1.498(6) . ?
C7 C8 1.433(5) . ?
C7 C12 1.494(5) . ?
C8 C9 1.422(6) . ?
C8 C13 1.502(5) . ?
C9 C14 1.497(6) . ?
C15 C16 1.411(8) . ?
C15 C15 1.439(12) 2 ?
C15 C18 1.505(7) . ?
C16 C17 1.396(6) . ?
C16 C19 1.518(7) . ?
C17 C16 1.396(6) 2 ?
C17 C20 1.511(10) . ?
