#------------------------------------------------------------------------------
#$Date: 2018-08-18 14:07:06 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061048.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_4061048
loop_
_publ_author_name
'Caballero, Agustín'
'Jalón, Félix A.'
'Manzano, Blanca R.'
'Espino, Gustavo'
'Pérez-Manrique, Mercedes'
'Mucientes, Antonio'
'Poblete, Francisco J.'
'Maestro, Miguel'
_publ_section_title
;
 Ruthenium Arene Derivatives with PN Hemilabile Ligands.
 P--C Cleavage and Phosphine to Phosphinite Transformation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5694
_journal_page_last               5706
_journal_paper_doi               10.1021/om049438o
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C22 H21 Cl2 N2 P Ru, 2(Cl2CH2)'
_chemical_formula_sum            'C24 H25 Cl6 N2 P Ru'
_chemical_formula_weight         686.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 127.4090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.913(2)
_cell_length_b                   7.6915(4)
_cell_length_c                   24.961(1)
_cell_measurement_temperature    298(2)
_cell_volume                     5629.2(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.619
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4061048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.171826(10) 0.35539(4) 0.493148(16) 0.03219(11) Uani 1 1 d . . .
Cl1 Cl 0.19904(4) 0.62341(13) 0.47959(6) 0.0459(3) Uani 1 1 d . . .
Cl2 Cl 0.24106(3) 0.34922(14) 0.60724(5) 0.0450(2) Uani 1 1 d . . .
P1 P 0.13617(3) 0.52172(12) 0.52823(5) 0.0318(2) Uani 1 1 d . . .
N1 N 0.11463(11) 0.2667(4) 0.58763(18) 0.0443(9) Uani 1 1 d . . .
N2 N 0.05510(11) 0.4140(5) 0.50419(18) 0.0457(9) Uani 1 1 d . . .
C1 C 0.1731(2) 0.0720(6) 0.4939(3) 0.0689(15) Uani 1 1 d . . .
H1A H 0.1909 0.0095 0.5370 0.083 Uiso 1 1 calc R . .
C2 C 0.19395(17) 0.1230(6) 0.4641(3) 0.0635(15) Uani 1 1 d . . .
H2B H 0.2265 0.1006 0.4876 0.076 Uiso 1 1 calc R . .
C3 C 0.17131(18) 0.2357(6) 0.4106(3) 0.0603(13) Uani 1 1 d . . .
H3A H 0.1886 0.2933 0.3976 0.072 Uiso 1 1 calc R . .
C4 C 0.12819(18) 0.2996(6) 0.3846(2) 0.0585(13) Uani 1 1 d . . .
H4A H 0.1152 0.3956 0.3521 0.070 Uiso 1 1 calc R . .
C5 C 0.10687(16) 0.2450(7) 0.4117(3) 0.0651(15) Uani 1 1 d . . .
H5A H 0.0785 0.3015 0.3977 0.078 Uiso 1 1 calc R . .
C6 C 0.1291(2) 0.1279(7) 0.4665(3) 0.0697(16) Uani 1 1 d . . .
H6A H 0.1161 0.1039 0.4902 0.084 Uiso 1 1 calc R . .
C7 C 0.09952(13) 0.3931(5) 0.5400(2) 0.0370(9) Uani 1 1 d . . .
C8 C 0.07736(17) 0.2076(6) 0.5808(3) 0.0552(12) Uani 1 1 d . . .
H8A H 0.0768 0.1207 0.6061 0.066 Uiso 1 1 calc R . .
C9 C 0.04133(16) 0.2992(6) 0.5300(3) 0.0564(12) Uani 1 1 d . . .
H9A H 0.0114 0.2858 0.5149 0.068 Uiso 1 1 calc R . .
C10 C 0.16084(16) 0.2042(7) 0.6371(3) 0.0689(15) Uani 1 1 d . . .
H10A H 0.1812 0.2666 0.6323 0.103 Uiso 1 1 calc R . .
H10B H 0.1622 0.0824 0.6301 0.103 Uiso 1 1 calc R . .
H10C H 0.1696 0.2221 0.6816 0.103 Uiso 1 1 calc R . .
C11 C 0.17106(12) 0.6434(5) 0.60783(19) 0.0364(9) Uani 1 1 d . . .
C12 C 0.16069(15) 0.6498(6) 0.6524(2) 0.0475(10) Uani 1 1 d . . .
H12A H 0.1356 0.5887 0.6428 0.057 Uiso 1 1 calc R . .
C13 C 0.18719(17) 0.7461(6) 0.7111(2) 0.0561(12) Uani 1 1 d . . .
H13A H 0.1805 0.7462 0.7415 0.067 Uiso 1 1 calc R . .
C14 C 0.22341(16) 0.8418(6) 0.7248(2) 0.0538(12) Uani 1 1 d . . .
H14A H 0.2409 0.9082 0.7639 0.065 Uiso 1 1 calc R . .
C15 C 0.23355(14) 0.8386(6) 0.6806(2) 0.0513(11) Uani 1 1 d . . .
H15A H 0.2577 0.9050 0.6894 0.062 Uiso 1 1 calc R . .
C16 C 0.20847(13) 0.7383(5) 0.6230(2) 0.0400(10) Uani 1 1 d . . .
H16A H 0.2165 0.7339 0.5942 0.048 Uiso 1 1 calc R . .
C17 C 0.09428(12) 0.6818(5) 0.4675(2) 0.0360(9) Uani 1 1 d . . .
C18 C 0.07020(13) 0.7829(5) 0.4819(2) 0.0457(11) Uani 1 1 d . . .
H18A H 0.0767 0.7760 0.5242 0.055 Uiso 1 1 calc R . .
C19 C 0.03607(15) 0.8952(5) 0.4331(3) 0.0572(13) Uani 1 1 d . . .
H19A H 0.0198 0.9618 0.4430 0.069 Uiso 1 1 calc R . .
C20 C 0.02645(16) 0.9083(6) 0.3714(3) 0.0643(14) Uani 1 1 d . . .
H20A H 0.0033 0.9822 0.3391 0.077 Uiso 1 1 calc R . .
C21 C 0.05075(17) 0.8126(6) 0.3565(3) 0.0631(14) Uani 1 1 d . . .
H21A H 0.0446 0.8234 0.3146 0.076 Uiso 1 1 calc R . .
C22 C 0.08452(14) 0.6998(6) 0.4046(2) 0.0474(11) Uani 1 1 d . . .
H22A H 0.1009 0.6350 0.3944 0.057 Uiso 1 1 calc R . .
C1S C 0.03385(18) 0.5326(8) 0.6538(3) 0.0774(16) Uani 1 1 d . . .
H1SA H 0.0053 0.5101 0.6098 0.093 Uiso 1 1 calc R . .
H1SB H 0.0527 0.4292 0.6680 0.093 Uiso 1 1 calc R . .
C2S C 0.1639(2) 0.1876(7) 0.8249(3) 0.0858(18) Uani 1 1 d . . .
H2SA H 0.1924 0.1411 0.8370 0.103 Uiso 1 1 calc R . .
H2SB H 0.1666 0.1997 0.8659 0.103 Uiso 1 1 calc R . .
Cl1S Cl 0.06173(6) 0.7079(3) 0.64844(11) 0.1114(6) Uani 1 1 d . . .
Cl2S Cl 0.02314(6) 0.5782(3) 0.71132(10) 0.1328(8) Uani 1 1 d . . .
Cl3S Cl 0.15405(7) 0.3922(2) 0.78748(10) 0.1029(6) Uani 1 1 d . . .
Cl4S Cl 0.12005(8) 0.0443(3) 0.77090(10) 0.1405(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 C5 2.164(4) . ?
Ru1 C6 2.172(4) . ?
Ru1 C1 2.180(4) . ?
Ru1 C4 2.195(5) . ?
Ru1 C3 2.245(4) . ?
Ru1 C2 2.260(4) . ?
Ru1 P1 2.3529(10) . ?
Ru1 Cl1 2.4055(10) . ?
Ru1 Cl2 2.4085(11) . ?
P1 C17 1.832(4) . ?
P1 C11 1.837(4) . ?
P1 C7 1.838(4) . ?
N1 C8 1.357(5) . ?
N1 C7 1.365(5) . ?
N1 C10 1.451(5) . ?
N2 C7 1.316(5) . ?
N2 C9 1.361(5) . ?
C1 C6 1.393(7) . ?
C1 C2 1.414(7) . ?
C2 C3 1.369(7) . ?
C3 C4 1.393(7) . ?
C4 C5 1.378(7) . ?
C5 C6 1.411(8) . ?
C8 C9 1.350(6) . ?
C11 C12 1.379(5) . ?
C11 C16 1.395(5) . ?
C12 C13 1.384(6) . ?
C13 C14 1.375(6) . ?
C14 C15 1.365(6) . ?
C15 C16 1.378(6) . ?
C17 C18 1.384(5) . ?
C17 C22 1.387(6) . ?
C18 C19 1.398(6) . ?
C19 C20 1.357(7) . ?
C20 C21 1.374(7) . ?
C21 C22 1.389(6) . ?
C1S Cl2S 1.740(5) . ?
C1S Cl1S 1.750(6) . ?
C2S Cl4S 1.732(6) . ?
C2S Cl3S 1.752(6) . ?
