#------------------------------------------------------------------------------
#$Date: 2018-08-18 14:07:06 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061047.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_4061047
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         'C26 H29 Cl N2 P Ru, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C26.5 H30 Cl3 N2 P Ru'
_chemical_formula_weight         614.91
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.701(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1253(9)
_cell_length_b                   10.7073(7)
_cell_length_c                   17.442(1)
_cell_measurement_temperature    173(2)
_cell_volume                     2620.0(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.559
_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      'P 2/n'
_cod_original_formula_sum        'C26.50 H30 Cl3 N2 P Ru'
_cod_database_code               4061047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.830410(14) 0.209298(19) 1.085613(12) 0.01723(6) Uani 1 1 d . . .
Cl1 Cl 0.85268(5) 0.43213(6) 1.08422(4) 0.02589(15) Uani 1 1 d . . .
Cl2 Cl 0.66938(4) 0.23060(6) 1.12037(4) 0.02527(15) Uani 1 1 d . . .
P1 P 0.75855(5) 0.22436(6) 0.95733(4) 0.01726(14) Uani 1 1 d . . .
N1 N 0.57737(16) 0.0963(2) 0.92354(13) 0.0241(5) Uani 1 1 d . . .
N2 N 0.70903(17) -0.0197(2) 0.92683(14) 0.0259(5) Uani 1 1 d . . .
C1 C 0.98711(18) 0.1971(2) 1.12470(16) 0.0230(5) Uani 1 1 d . . .
C2 C 0.9361(2) 0.1799(3) 1.19036(17) 0.0256(6) Uani 1 1 d . . .
H2 H 0.948(2) 0.231(3) 1.2308(19) 0.029(8) Uiso 1 1 d . . .
C3 C 0.8646(2) 0.0896(3) 1.18938(17) 0.0265(6) Uani 1 1 d . . .
H3 H 0.8295(19) 0.088(2) 1.2324(16) 0.017(7) Uiso 1 1 d . . .
C4 C 0.83874(19) 0.0117(3) 1.12382(17) 0.0258(6) Uani 1 1 d . . .
C5 C 0.88860(19) 0.0300(2) 1.05885(17) 0.0236(6) Uani 1 1 d . . .
H5 H 0.8678(17) -0.018(2) 1.0106(15) 0.009(6) Uiso 1 1 d . . .
C6 C 0.96287(18) 0.1202(2) 1.05985(17) 0.0226(6) Uani 1 1 d . . .
H6 H 0.991(2) 0.138(3) 1.0152(18) 0.029(8) Uiso 1 1 d . . .
C7 C 1.06615(19) 0.2940(3) 1.12986(17) 0.0271(6) Uani 1 1 d . . .
H7 H 1.038(2) 0.371(3) 1.1533(18) 0.031(8) Uiso 1 1 d . . .
C8 C 1.1503(2) 0.2456(4) 1.1850(2) 0.0394(8) Uani 1 1 d . . .
H8A H 1.177(2) 0.171(3) 1.1624(19) 0.038(9) Uiso 1 1 d . . .
H8B H 1.198(2) 0.311(3) 1.1890(19) 0.043(10) Uiso 1 1 d . . .
H8C H 1.128(3) 0.228(3) 1.231(2) 0.047(11) Uiso 1 1 d . . .
C9 C 1.1000(3) 0.3308(4) 1.0534(2) 0.0432(9) Uani 1 1 d . . .
H9A H 1.147(2) 0.394(3) 1.0618(18) 0.033(8) Uiso 1 1 d . . .
H9B H 1.120(3) 0.264(4) 1.026(2) 0.063(13) Uiso 1 1 d . . .
H9C H 1.051(3) 0.368(3) 1.012(2) 0.053(11) Uiso 1 1 d . . .
C10 C 0.7604(2) -0.0832(3) 1.1238(2) 0.0342(7) Uani 1 1 d . . .
H10A H 0.710(3) -0.049(3) 1.151(2) 0.051(11) Uiso 1 1 d . . .
H10B H 0.732(3) -0.107(3) 1.072(2) 0.055(11) Uiso 1 1 d . . .
H10C H 0.782(3) -0.156(4) 1.154(2) 0.069(13) Uiso 1 1 d . . .
C11 C 0.67508(18) 0.0957(2) 0.93282(15) 0.0201(5) Uani 1 1 d . . .
C12 C 0.5493(2) -0.0253(3) 0.90948(17) 0.0309(7) Uani 1 1 d . . .
H12 H 0.486(2) -0.045(3) 0.9008(16) 0.025(8) Uiso 1 1 d . . .
C13 C 0.6296(2) -0.0938(3) 0.91134(18) 0.0317(7) Uani 1 1 d . . .
H13 H 0.634(2) -0.181(3) 0.9048(17) 0.030(8) Uiso 1 1 d . . .
C14 C 0.5118(2) 0.2000(3) 0.9305(2) 0.0325(7) Uani 1 1 d . . .
H14A H 0.528(2) 0.241(3) 0.981(2) 0.043(10) Uiso 1 1 d . . .
H14B H 0.515(3) 0.260(3) 0.889(2) 0.056(11) Uiso 1 1 d . . .
H14C H 0.447(3) 0.170(3) 0.928(2) 0.056(11) Uiso 1 1 d . . .
C15 C 0.84512(18) 0.2096(2) 0.88749(15) 0.0205(5) Uani 1 1 d . . .
C16 C 0.8460(2) 0.1148(3) 0.83264(16) 0.0234(6) Uani 1 1 d . . .
H16 H 0.795(2) 0.056(3) 0.8256(18) 0.039(9) Uiso 1 1 d . . .
C17 C 0.9184(2) 0.1116(3) 0.78437(17) 0.0297(7) Uani 1 1 d . . .
H17 H 0.914(2) 0.048(3) 0.7479(18) 0.030(8) Uiso 1 1 d . . .
C18 C 0.9887(2) 0.2010(3) 0.79044(17) 0.0293(6) Uani 1 1 d . . .
H18 H 1.036(2) 0.194(3) 0.7603(18) 0.030(8) Uiso 1 1 d . . .
C19 C 0.9885(2) 0.2954(3) 0.84451(17) 0.0304(6) Uani 1 1 d . . .
H19 H 1.033(3) 0.357(4) 0.852(2) 0.059(12) Uiso 1 1 d . . .
C20 C 0.9165(2) 0.3010(3) 0.89217(17) 0.0268(6) Uani 1 1 d . . .
H20 H 0.917(2) 0.370(3) 0.9284(18) 0.031(8) Uiso 1 1 d . . .
C21 C 0.69174(17) 0.3641(2) 0.92235(15) 0.0202(5) Uani 1 1 d . . .
C22 C 0.6533(2) 0.4462(3) 0.97247(18) 0.0260(6) Uani 1 1 d . . .
H22 H 0.666(2) 0.435(3) 1.0238(18) 0.027(8) Uiso 1 1 d . . .
C23 C 0.5957(2) 0.5439(3) 0.9428(2) 0.0347(7) Uani 1 1 d . . .
H23 H 0.572(2) 0.604(3) 0.979(2) 0.041(9) Uiso 1 1 d . . .
C24 C 0.5766(3) 0.5606(3) 0.8641(2) 0.0421(9) Uani 1 1 d . . .
H24 H 0.541(3) 0.625(4) 0.844(2) 0.057(11) Uiso 1 1 d . . .
C25 C 0.6161(3) 0.4817(3) 0.8141(2) 0.0386(8) Uani 1 1 d . . .
H25 H 0.606(2) 0.495(3) 0.756(2) 0.045(10) Uiso 1 1 d . . .
C26 C 0.6738(2) 0.3830(3) 0.84271(18) 0.0288(6) Uani 1 1 d . . .
H26 H 0.700(2) 0.327(3) 0.8065(19) 0.034(9) Uiso 1 1 d . . .
C1S C 0.2500 0.4966(4) 0.7500 0.0364(10) Uani 1 2 d S . .
H1A H 0.224(2) 0.552(3) 0.789(2) 0.049(10) Uiso 1 1 d . . .
Cl1S Cl 0.15981(9) 0.40415(12) 0.70160(8) 0.0800(4) 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 2.161(3) . ?
Ru1 C6 2.193(3) . ?
Ru1 C4 2.218(3) . ?
Ru1 C3 2.225(3) . ?
Ru1 C1 2.243(3) . ?
Ru1 C2 2.243(3) . ?
Ru1 P1 2.3523(7) . ?
Ru1 Cl1 2.4070(7) . ?
Ru1 Cl2 2.4320(7) . ?
P1 C15 1.831(3) . ?
P1 C11 1.831(3) . ?
P1 C21 1.835(3) . ?
N1 C11 1.371(3) . ?
N1 C12 1.374(4) . ?
N1 C14 1.460(4) . ?
N2 C11 1.334(3) . ?
N2 C13 1.375(4) . ?
C1 C6 1.408(4) . ?
C1 C2 1.434(4) . ?
C1 C7 1.519(4) . ?
C2 C3 1.397(4) . ?
C2 H2 0.89(3) . ?
C3 C4 1.428(4) . ?
C3 H3 0.95(3) . ?
C4 C5 1.416(4) . ?
C4 C10 1.503(4) . ?
C5 C6 1.425(4) . ?
C5 H5 1.00(3) . ?
C6 H6 0.93(3) . ?
C7 C9 1.520(5) . ?
C7 C8 1.529(4) . ?
C7 H7 1.02(3) . ?
C8 H8A 0.99(3) . ?
C8 H8B 0.97(3) . ?
C8 H8C 0.92(4) . ?
C9 H9A 0.95(3) . ?
C9 H9B 0.92(4) . ?
C9 H9C 1.02(4) . ?
C10 H10A 0.98(4) . ?
C10 H10B 0.98(4) . ?
C10 H10C 0.96(4) . ?
C12 C13 1.348(4) . ?
C12 H12 0.91(3) . ?
C13 H13 0.94(3) . ?
C14 H14A 0.99(4) . ?
C14 H14B 0.98(4) . ?
C14 H14C 0.97(4) . ?
C15 C16 1.396(4) . ?
C15 C20 1.401(4) . ?
C16 C17 1.399(4) . ?
C16 H16 0.95(3) . ?
C17 C18 1.375(4) . ?
C17 H17 0.93(3) . ?
C18 C19 1.383(4) . ?
C18 H18 0.90(3) . ?
C19 C20 1.388(4) . ?
C19 H19 0.91(4) . ?
C20 H20 0.97(3) . ?
C21 C22 1.394(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.90(3) . ?
C23 C24 1.379(5) . ?
C23 H23 0.99(3) . ?
C24 C25 1.378(5) . ?
C24 H24 0.90(4) . ?
C25 C26 1.392(4) . ?
C25 H25 1.02(4) . ?
C26 H26 0.98(3) . ?
C1S Cl1S 1.751(3) . ?
C1S Cl1S 1.751(3) 2_556 ?
C1S H1A 1.00(3) . ?
