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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100833.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_7100833
loop_
_publ_author_name
'Hiroyuki Matsuzaka'
'Ken Kamikawa'
'Hidenobu Morita'
'Shin Takemoto'
_publ_section_title
;
Synthesis of Ru-Pt and Ru-Pd mixed-metal imido
clusters from a diruthenium imido-methylene scaffold
[(Cp*Ru)2(mu2-NPh)(mu2-CH2)]
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517222e
_journal_year                    2006
_chemical_formula_sum            'C27 H36 Cl N Pd Ru2'
_chemical_formula_weight         718.56
_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                106.02(2)
_cell_angle_beta                 92.442(9)
_cell_angle_gamma                112.13(4)
_cell_formula_units_Z            2
_cell_length_a                   8.515(3)
_cell_length_b                   10.9474(2)
_cell_length_c                   16.620(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1360.5(7)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.754
_cod_database_code               7100833
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
Pd1 Pd 0.41352(14) 0.55215(9) 0.09191(5) 0.0646(3) Uani 1 1 d . . .
Ru1 Ru 0.32191(9) 0.52046(7) 0.23917(4) 0.0372(2) Uani 1 1 d . . .
Ru2 Ru 0.43850(9) 0.76772(7) 0.22467(4) 0.0389(2) Uani 1 1 d . . .
Cl1 Cl 0.6980(6) 0.5301(5) 0.0609(2) 0.0986(12) Uani 1 1 d . . .
N1 N 0.5231(11) 0.6832(8) 0.2920(5) 0.0503(18) Uani 1 1 d . . .
C1 C 0.2438(16) 0.5934(10) 0.1557(6) 0.059(3) Uani 1 1 d . . .
H1 H 0.1268 0.5791 0.1349 0.071 Uiso 1 1 calc R . .
C2 C 0.6773(13) 0.7203(10) 0.3466(7) 0.053(2) Uani 1 1 d . . .
C3 C 0.7001(17) 0.7851(13) 0.4332(8) 0.071(3) Uani 1 1 d . . .
H3 H 0.6138 0.8068 0.4576 0.085 Uiso 1 1 calc R . .
C4 C 0.853(2) 0.8168(15) 0.4822(9) 0.085(4) Uani 1 1 d . . .
H4 H 0.8695 0.8606 0.5404 0.103 Uiso 1 1 calc R . .
C5 C 0.9820(18) 0.7852(15) 0.4471(10) 0.084(4) Uani 1 1 d . . .
H5 H 1.0838 0.8067 0.4816 0.100 Uiso 1 1 calc R . .
C6 C 0.9608(15) 0.7229(14) 0.3624(9) 0.077(4) Uani 1 1 d . . .
H6 H 1.0486 0.7025 0.3388 0.093 Uiso 1 1 calc R . .
C7 C 0.8091(15) 0.6895(12) 0.3109(8) 0.065(3) Uani 1 1 d . . .
H7 H 0.7947 0.6467 0.2528 0.077 Uiso 1 1 calc R . .
C8 C 0.1761(16) 0.4009(10) 0.3183(7) 0.059(3) Uani 1 1 d . . .
C9 C 0.3235(15) 0.3706(10) 0.3058(7) 0.060(3) Uani 1 1 d . . .
C10 C 0.3155(12) 0.3123(9) 0.2187(7) 0.053(2) Uani 1 1 d . . .
C11 C 0.1591(12) 0.2982(9) 0.1747(6) 0.048(2) Uani 1 1 d . . .
C12 C 0.0723(13) 0.3523(10) 0.2355(8) 0.060(3) Uani 1 1 d . . .
C13 C 0.131(3) 0.4569(18) 0.4023(10) 0.133(8) Uani 1 1 d . . .
H13A H 0.1152 0.3929 0.4338 0.200 Uiso 1 1 calc R . .
H13B H 0.0260 0.4692 0.3938 0.200 Uiso 1 1 calc R . .
H13C H 0.2215 0.5448 0.4334 0.200 Uiso 1 1 calc R . .
C14 C 0.464(2) 0.3971(17) 0.3736(11) 0.112(6) Uani 1 1 d . . .
H14A H 0.4462 0.3123 0.3853 0.168 Uiso 1 1 calc R . .
H14B H 0.4624 0.4651 0.4242 0.168 Uiso 1 1 calc R . .
H14C H 0.5725 0.4311 0.3550 0.168 Uiso 1 1 calc R . .
C15 C 0.4421(18) 0.2628(14) 0.1785(12) 0.092(5) Uani 1 1 d . . .
H15A H 0.5334 0.2796 0.2216 0.137 Uiso 1 1 calc R . .
H15B H 0.4885 0.3118 0.1394 0.137 Uiso 1 1 calc R . .
H15C H 0.3863 0.1650 0.1487 0.137 Uiso 1 1 calc R . .
C16 C 0.091(2) 0.2277(14) 0.0795(8) 0.095(5) Uani 1 1 d . . .
H16A H 0.0457 0.1287 0.0670 0.143 Uiso 1 1 calc R . .
H16B H 0.1831 0.2562 0.0482 0.143 Uiso 1 1 calc R . .
H16C H 0.0019 0.2541 0.0635 0.143 Uiso 1 1 calc R . .
C17 C -0.1055(15) 0.3499(17) 0.2172(14) 0.110(6) Uani 1 1 d . . .
H17A H -0.1212 0.3611 0.1626 0.165 Uiso 1 1 calc R . .
H17B H -0.1164 0.4244 0.2600 0.165 Uiso 1 1 calc R . .
H17C H -0.1911 0.2628 0.2176 0.165 Uiso 1 1 calc R . .
C18 C 0.4052(18) 0.8944(11) 0.1480(8) 0.074(4) Uani 1 1 d . . .
C19 C 0.3546(16) 0.9353(13) 0.2295(13) 0.091(5) Uani 1 1 d . . .
C20 C 0.5054(19) 0.9885(12) 0.2925(8) 0.069(3) Uani 1 1 d . . .
C21 C 0.6352(15) 0.9837(10) 0.2518(8) 0.065(3) Uani 1 1 d . . .
C22 C 0.5830(16) 0.9229(10) 0.1652(8) 0.061(3) Uani 1 1 d . . .
C23 C 0.300(4) 0.8345(19) 0.0607(13) 0.206(16) Uani 1 1 d . . .
H23A H 0.3689 0.8712 0.0219 0.308 Uiso 1 1 calc R . .
H23B H 0.2026 0.8589 0.0621 0.308 Uiso 1 1 calc R . .
H23C H 0.2605 0.7352 0.0424 0.308 Uiso 1 1 calc R . .
C24 C 0.177(3) 0.930(3) 0.240(2) 0.24(2) Uani 1 1 d . . .
H24A H 0.0986 0.8357 0.2303 0.364 Uiso 1 1 calc R . .
H24B H 0.1404 0.9655 0.1991 0.364 Uiso 1 1 calc R . .
H24C H 0.1799 0.9856 0.2960 0.364 Uiso 1 1 calc R . .
C25 C 0.496(4) 1.045(2) 0.3835(11) 0.177(13) Uani 1 1 d . . .
H25A H 0.6077 1.0789 0.4169 0.265 Uiso 1 1 calc R . .
H25B H 0.4158 0.9726 0.4014 0.265 Uiso 1 1 calc R . .
H25C H 0.4593 1.1195 0.3912 0.265 Uiso 1 1 calc R . .
C26 C 0.8185(19) 1.0326(17) 0.2925(16) 0.136(9) Uani 1 1 d . . .
H26A H 0.8695 1.1323 0.3139 0.204 Uiso 1 1 calc R . .
H26B H 0.8817 1.0010 0.2512 0.204 Uiso 1 1 calc R . .
H26C H 0.8212 0.9958 0.3385 0.204 Uiso 1 1 calc R . .
C27 C 0.703(3) 0.9072(19) 0.1032(14) 0.142(9) Uani 1 1 d . . .
H27A H 0.7548 0.9917 0.0895 0.213 Uiso 1 1 calc R . .
H27B H 0.6399 0.8321 0.0525 0.213 Uiso 1 1 calc R . .
H27C H 0.7911 0.8877 0.1281 0.213 Uiso 1 1 calc R . .
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
Pd1 C1 1.943(12) . ?
Pd1 Cl1 2.460(4) 2_665 ?
Pd1 Cl1 2.582(5) . ?
Pd1 Ru1 2.6733(13) . ?
Pd1 Ru2 2.6815(13) . ?
Ru1 N1 1.894(8) . ?
Ru1 C1 1.984(10) . ?
Ru1 C10 2.189(9) . ?
Ru1 C8 2.203(9) . ?
Ru1 C12 2.211(9) . ?
Ru1 C11 2.210(9) . ?
Ru1 C9 2.222(9) . ?
Ru1 Ru2 2.5936(11) . ?
Ru2 N1 1.905(8) . ?
Ru2 C1 1.987(11) . ?
Ru2 C19 2.189(10) . ?
Ru2 C20 2.200(11) . ?
Ru2 C22 2.198(9) . ?
Ru2 C18 2.207(10) . ?
Ru2 C21 2.228(10) . ?
Cl1 Pd1 2.460(4) 2_665 ?
N1 C2 1.416(12) . ?
C2 C3 1.386(16) . ?
C2 C7 1.398(16) . ?
C3 C4 1.376(17) . ?
C4 C5 1.38(2) . ?
C5 C6 1.35(2) . ?
C6 C7 1.383(15) . ?
C8 C9 1.424(17) . ?
C8 C12 1.449(17) . ?
C8 C13 1.492(16) . ?
C9 C10 1.399(15) . ?
C9 C14 1.491(17) . ?
C10 C11 1.426(14) . ?
C10 C15 1.484(15) . ?
C11 C12 1.407(15) . ?
C11 C16 1.532(15) . ?
C12 C17 1.521(16) . ?
C18 C22 1.424(18) . ?
C18 C19 1.44(2) . ?
C18 C23 1.503(18) . ?
C19 C20 1.44(2) . ?
C19 C24 1.508(19) . ?
C20 C21 1.330(17) . ?
C20 C25 1.49(2) . ?
C21 C22 1.380(17) . ?
C21 C26 1.503(18) . ?
C22 C27 1.504(18) . ?
