#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/22/4062228.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_4062228
loop_
_publ_author_name
'Brian T. Sterenberg'
'Konstantin A. Udachin'
'Arthur J. Carty'
_publ_section_title
;
Terminal Aminophosphinidene Complexes of Iron, Ruthenium and Osmium
;
_journal_name_full               Organometallics
_journal_page_first              3927
_journal_paper_doi               10.1021/om030386x
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C18 H29 Al Cl4 N O2 P Ru'
_chemical_formula_weight         592.24
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6688(6)
_cell_length_b                   10.2497(6)
_cell_length_c                   12.1164(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1324.95(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.484
_cod_database_code               4062228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-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
Ru Ru 1.0000 0.783693(11) 0.748389(8) 0.02183(4) Uani 1 2 d S . .
P P 1.0000 0.77933(4) 0.56145(4) 0.02413(11) Uani 1 2 d S . .
Cl1 Cl 1.0000 0.32591(7) -0.16479(5) 0.04226(13) Uani 1 2 d S . .
Cl2 Cl 1.0000 0.49786(7) 0.08211(8) 0.0615(2) Uani 1 2 d S . .
Cl3 Cl 0.83791(4) 0.20364(5) 0.06331(5) 0.04730(11) Uani 1 1 d . . .
Al Al 1.0000 0.30917(6) 0.01081(6) 0.02824(13) Uani 1 2 d S . .
N N 1.0000 0.63972(15) 0.49748(13) 0.0228(3) Uani 1 2 d S . .
C1 C 0.87019(14) 0.65689(13) 0.76133(13) 0.0309(3) Uani 1 1 d . . .
O1 O 0.78993(12) 0.58568(12) 0.77280(11) 0.0459(3) Uani 1 1 d . . .
C2 C 1.0000 0.6400(2) 0.37272(16) 0.0272(4) Uani 1 2 d S . .
H2A H 1.0000 0.5487 0.3487 0.033 Uiso 1 2 calc SR . .
C3 C 1.1186(2) 0.70263(19) 0.32736(16) 0.0418(4) Uani 1 1 d . . .
H3A H 1.1907 0.6599 0.3581 0.063 Uiso 1 1 calc R . .
H3B H 1.1201 0.7934 0.3469 0.063 Uiso 1 1 calc R . .
H3C H 1.1199 0.6941 0.2485 0.063 Uiso 1 1 calc R . .
C4 C 1.0000 0.50740(19) 0.54915(17) 0.0290(4) Uani 1 2 d S . .
H4A H 1.0000 0.5203 0.6293 0.035 Uiso 1 2 calc SR . .
C5 C 1.1197(2) 0.43287(19) 0.52059(16) 0.0481(4) Uani 1 1 d . . .
H5A H 1.1913 0.4845 0.5403 0.072 Uiso 1 1 calc R . .
H5B H 1.1214 0.4152 0.4428 0.072 Uiso 1 1 calc R . .
H5C H 1.1215 0.3521 0.5607 0.072 Uiso 1 1 calc R . .
C6 C 1.0000 0.8949(2) 0.91044(16) 0.0332(4) Uani 1 2 d S . .
C7 C 0.89195(15) 0.93141(14) 0.84797(11) 0.0302(3) Uani 1 1 d . . .
C8 C 0.93290(11) 0.99395(11) 0.74897(14) 0.0254(2) Uani 1 1 d . . .
C9 C 1.0000 0.8420(3) 1.02622(19) 0.0556(8) Uani 1 2 d S . .
H9A H 1.0000 0.9131 1.0778 0.083 Uiso 1 2 calc SR . .
H9B H 1.0735 0.7896 1.0374 0.083 Uiso 0.50 1 calc PR . .
H9C H 0.9265 0.7896 1.0374 0.083 Uiso 0.50 1 calc PR . .
C10 C 0.75736(18) 0.91794(18) 0.88258(17) 0.0471(4) Uani 1 1 d . . .
H10A H 0.7328 0.9935 0.9241 0.071 Uiso 1 1 calc R . .
H10B H 0.7480 0.8414 0.9275 0.071 Uiso 1 1 calc R . .
H10C H 0.7054 0.9103 0.8182 0.071 Uiso 1 1 calc R . .
C11 C 0.85200(16) 1.06322(14) 0.66731(14) 0.0365(3) Uani 1 1 d . . .
H11A H 0.8400 1.1519 0.6905 0.055 Uiso 1 1 calc R . .
H11B H 0.7722 1.0203 0.6627 0.055 Uiso 1 1 calc R . .
H11C H 0.8917 1.0620 0.5962 0.055 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
Ru C1 1.9057(15) . ?
Ru C1 1.9057(14) 4_755 ?
Ru C7 2.2532(14) 4_755 ?
Ru C7 2.2532(14) . ?
Ru P 2.2654(5) . ?
Ru C6 2.271(2) . ?
Ru C8 2.2709(11) 4_755 ?
Ru C8 2.2709(11) . ?
P N 1.6273(16) . ?
Cl1 Al 2.1346(9) . ?
Cl2 Al 2.1182(9) . ?
Cl3 Al 2.1366(6) . ?
Al Cl3 2.1366(6) 4_755 ?
N C4 1.494(2) . ?
N C2 1.512(2) . ?
C1 O1 1.1337(18) . ?
C2 C3 1.521(2) . ?
C2 C3 1.521(2) 4_755 ?
C4 C5 1.527(2) 4_755 ?
C4 C5 1.527(2) . ?
C6 C7 1.429(2) . ?
C6 C7 1.429(2) 4_755 ?
C6 C9 1.504(3) . ?
C7 C8 1.428(2) . ?
C7 C10 1.502(2) . ?
C8 C8 1.432(2) 4_755 ?
C8 C11 1.493(2) . ?
