#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063078.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_4063078
loop_
_publ_author_name
'Christian Slugovc'
'Bernhard Perner'
'Franz Stelzer'
'Kurt Mereiter'
_publ_section_title
;
'2nd Generation' ruthenium carbene complexes with
a cis-dichloro arrangement
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049877n
_journal_year                    2004
_chemical_formula_moiety         '(C29 H32 Cl2 N2 O Ru), 2(C H2 Cl2)'
_chemical_formula_sum            'C31 H36 Cl6 N2 O Ru'
_chemical_formula_weight         766.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1933(6)
_cell_length_b                   15.4520(7)
_cell_length_c                   19.3799(9)
_cell_measurement_temperature    299(2)
_cell_volume                     3469.1(3)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    1.467
_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 21/c'
_cod_database_code               4063078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru Ru 0.524202(14) 0.476039(10) 0.197162(9) 0.04103(6) Uani 1 1 d . . .
Cl2 Cl 0.66715(6) 0.40594(5) 0.15847(4) 0.0750(2) Uani 1 1 d . . .
Cl1 Cl 0.59290(5) 0.40239(4) 0.30950(3) 0.05637(15) Uani 1 1 d . . .
C11 C 0.46235(18) 0.57142(13) 0.24618(11) 0.0426(4) Uani 1 1 d . . .
N12 N 0.35602(16) 0.59149(11) 0.24690(10) 0.0488(4) Uani 1 1 d . . .
C13 C 0.3539(2) 0.67029(17) 0.29010(16) 0.0645(7) Uani 1 1 d . . .
H13A H 0.3321 0.6566 0.3329 0.077 Uiso 1 1 calc R . .
H13B H 0.3009 0.7131 0.2614 0.077 Uiso 1 1 calc R . .
C14 C 0.4766(2) 0.70168(16) 0.31046(15) 0.0616(6) Uani 1 1 d . . .
H14A H 0.4818 0.7560 0.2866 0.074 Uiso 1 1 calc R . .
H14B H 0.5092 0.7091 0.3626 0.074 Uiso 1 1 calc R . .
N15 N 0.53520(16) 0.63154(12) 0.28426(11) 0.0506(4) Uani 1 1 d . . .
C21 C 0.25351(19) 0.54302(14) 0.21512(13) 0.0476(5) Uani 1 1 d . . .
C22 C 0.1823(2) 0.56459(16) 0.14480(13) 0.0536(5) Uani 1 1 d . . .
C23 C 0.0838(2) 0.5161(2) 0.11449(16) 0.0658(7) Uani 1 1 d . . .
H23 H 0.0360 0.5299 0.0682 0.079 Uiso 1 1 calc R . .
C24 C 0.0545(2) 0.4475(2) 0.15107(18) 0.0695(7) Uani 1 1 d . . .
C25 C 0.1253(2) 0.42947(19) 0.22135(16) 0.0651(7) Uani 1 1 d . . .
H25 H 0.1052 0.3843 0.2467 0.078 Uiso 1 1 calc R . .
C26 C 0.2242(2) 0.47626(15) 0.25462(14) 0.0536(5) Uani 1 1 d . . .
C27 C 0.2128(3) 0.63805(19) 0.10312(15) 0.0689(7) Uani 1 1 d . . .
H27A H 0.1448 0.6567 0.0656 0.103 Uiso 1 1 calc R . .
H27B H 0.2696 0.6189 0.0816 0.103 Uiso 1 1 calc R . .
H27C H 0.2433 0.6854 0.1355 0.103 Uiso 1 1 calc R . .
C28 C -0.0502(3) 0.3915(3) 0.1154(2) 0.1032(12) Uani 1 1 d . . .
H28A H -0.0946 0.4172 0.0703 0.155 Uiso 1 1 calc R . .
H28B H -0.0970 0.3871 0.1470 0.155 Uiso 1 1 calc R . .
H28C H -0.0254 0.3348 0.1066 0.155 Uiso 1 1 calc R . .
C29 C 0.2974(3) 0.4557(2) 0.33038(16) 0.0710(7) Uani 1 1 d . . .
H29A H 0.2694 0.4039 0.3466 0.107 Uiso 1 1 calc R . .
H29B H 0.2940 0.5028 0.3619 0.107 Uiso 1 1 calc R . .
H29C H 0.3758 0.4471 0.3313 0.107 Uiso 1 1 calc R . .
C31 C 0.6565(2) 0.63258(14) 0.29351(14) 0.0536(6) Uani 1 1 d . . .
C32 C 0.6940(2) 0.66551(16) 0.23750(16) 0.0617(6) Uani 1 1 d . . .
C33 C 0.8125(3) 0.66297(19) 0.2469(2) 0.0800(9) Uani 1 1 d . . .
H33 H 0.8391 0.6830 0.2098 0.096 Uiso 1 1 calc R . .
C34 C 0.8914(3) 0.6314(2) 0.3100(2) 0.0838(10) Uani 1 1 d . . .
C35 C 0.8512(3) 0.60448(18) 0.3651(2) 0.0763(8) Uani 1 1 d . . .
H35 H 0.9040 0.5854 0.4082 0.092 Uiso 1 1 calc R . .
C36 C 0.7347(2) 0.60461(16) 0.35903(15) 0.0631(7) Uani 1 1 d . . .
C37 C 0.6131(3) 0.70554(19) 0.16988(16) 0.0748(8) Uani 1 1 d . . .
H37A H 0.6560 0.7240 0.1386 0.112 Uiso 1 1 calc R . .
H37B H 0.5752 0.7545 0.1829 0.112 Uiso 1 1 calc R . .
H37C H 0.5564 0.6636 0.1450 0.112 Uiso 1 1 calc R . .
C38 C 1.0189(3) 0.6268(3) 0.3160(3) 0.1294(17) Uani 1 1 d . . .
H38A H 1.0266 0.6208 0.2684 0.194 Uiso 1 1 calc R . .
H38B H 1.0535 0.5778 0.3452 0.194 Uiso 1 1 calc R . .
H38C H 1.0569 0.6788 0.3382 0.194 Uiso 1 1 calc R . .
C39 C 0.6955(3) 0.5769(2) 0.42180(16) 0.0794(8) Uani 1 1 d . . .
H39A H 0.7501 0.5367 0.4515 0.119 Uiso 1 1 calc R . .
H39B H 0.6212 0.5496 0.4038 0.119 Uiso 1 1 calc R . .
H39C H 0.6899 0.6266 0.4502 0.119 Uiso 1 1 calc R . .
C41 C 0.39545(18) 0.40867(12) 0.17111(11) 0.0421(4) Uani 1 1 d . . .
H41 H 0.3762 0.3820 0.2088 0.051 Uiso 1 1 calc R . .
C42 C 0.31914(18) 0.39169(13) 0.09816(12) 0.0453(5) Uani 1 1 d . . .
C43 C 0.2382(2) 0.32560(15) 0.08794(14) 0.0559(6) Uani 1 1 d . . .
H43 H 0.2329 0.2942 0.1277 0.067 Uiso 1 1 calc R . .
C44 C 0.1653(3) 0.30601(19) 0.01884(17) 0.0742(8) Uani 1 1 d . . .
H44 H 0.1120 0.2614 0.0128 0.089 Uiso 1 1 calc R . .
C45 C 0.1710(3) 0.3516(2) -0.04044(17) 0.0813(9) Uani 1 1 d . . .
H45 H 0.1213 0.3381 -0.0863 0.098 Uiso 1 1 calc R . .
C46 C 0.2492(3) 0.41672(19) -0.03236(14) 0.0685(7) Uani 1 1 d . . .
H46 H 0.2529 0.4473 -0.0729 0.082 Uiso 1 1 calc R . .
C47 C 0.3243(2) 0.43801(15) 0.03657(12) 0.0505(5) Uani 1 1 d . . .
C48 C 0.4010(2) 0.50980(16) 0.04186(13) 0.0535(6) Uani 1 1 d . . .
H48 H 0.3953 0.5395 -0.0009 0.064 Uiso 1 1 calc R . .
O49 O 0.47396(14) 0.53606(10) 0.09766(9) 0.0507(4) Uani 1 1 d . . .
C1S C 0.9010(3) 0.3832(3) 0.3404(2) 0.1067(12) Uani 1 1 d . A 1
H1SA H 0.8303 0.3758 0.3526 0.128 Uiso 1 1 calc R A 1
H1SB H 0.8896 0.4290 0.3046 0.128 Uiso 1 1 calc R A 1
Cl1S Cl 0.93915(10) 0.28707(7) 0.30683(7) 0.1019(5) Uani 0.918(3) 1 d P A 1
Cl2S Cl 1.0169(9) 0.4087(4) 0.4187(4) 0.142(3) Uani 0.421(15) 1 d P A 1
Cl2T Cl 0.9361(12) 0.3848(4) 0.4351(2) 0.183(5) Uani 0.606(16) 1 d P B 2
C2S C 0.6309(9) 0.3193(7) 0.4815(4) 0.233(4) Uani 1 1 d . C 1
H2SA H 0.5979 0.2948 0.4334 0.279 Uiso 1 1 calc R C 1
H2SB H 0.6968 0.3541 0.4808 0.279 Uiso 1 1 calc R C 1
Cl3S Cl 0.5349(3) 0.3830(2) 0.49797(10) 0.213(2) Uani 0.737(5) 1 d P C 1
Cl4S Cl 0.6747(9) 0.2439(3) 0.5364(3) 0.169(4) Uani 0.406(11) 1 d P C 1
Cl3T Cl 0.536(3) 0.2533(10) 0.5061(5) 0.363(16) Uani 0.323(12) 1 d P D 2
Cl4T Cl 0.7539(5) 0.3183(6) 0.5270(3) 0.258(5) Uani 0.517(9) 1 d P E 2
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 C41 1.819(2) . ?
Ru C11 2.022(2) . ?
Ru O49 2.0534(15) . ?
Ru Cl2 2.3642(7) . ?
Ru Cl1 2.3662(6) . ?
C11 N15 1.337(3) . ?
C11 N12 1.337(3) . ?
N12 C21 1.422(3) . ?
N12 C13 1.482(3) . ?
C13 C14 1.504(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N15 1.473(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N15 C31 1.433(3) . ?
C21 C26 1.396(3) . ?
C21 C22 1.408(3) . ?
C22 C23 1.381(4) . ?
C22 C27 1.506(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(4) . ?
C24 C28 1.518(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9300 . ?
C26 C29 1.495(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C36 1.397(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.399(4) . ?
C32 C37 1.506(4) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(5) . ?
C34 C38 1.524(5) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9300 . ?
C36 C39 1.501(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.453(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(3) . ?
C42 C47 1.410(3) . ?
C43 C44 1.390(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.368(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.361(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.403(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.434(4) . ?
C48 O49 1.235(3) . ?
C48 H48 0.9300 . ?
C1S Cl1S 1.743(4) . ?
C1S Cl2S 1.765(6) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C2S Cl4S 1.555(9) . ?
C2S Cl3S 1.634(8) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
