#------------------------------------------------------------------------------
#$Date: 2018-08-18 14:07:06 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061049.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_4061049
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 H30 Cl2 N2 P Ru, 1(B F4), 1(C H2 Cl2)'
_chemical_formula_sum            'C27 H32 B Cl4 F4 N2 P Ru'
_chemical_formula_weight         745.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.015(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.661(2)
_cell_length_b                   16.226(3)
_cell_length_c                   15.069(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3093.9(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.600
_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/n'
_cod_database_code               4061049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.72439(3) 0.47686(2) 0.85321(2) 0.01771(13) Uani 1 1 d . . .
P1 P 0.83703(9) 0.58439(8) 0.81700(8) 0.0178(3) Uani 1 1 d . . .
Cl1 Cl 0.78867(9) 0.40534(7) 0.72536(8) 0.0254(3) Uani 1 1 d . . .
Cl2 Cl 0.87098(9) 0.42303(7) 0.94048(8) 0.0249(3) Uani 1 1 d . . .
N1 N 1.0022(3) 0.4786(3) 0.7704(3) 0.0248(9) Uani 1 1 d . . .
H1A H 0.9593 0.4360 0.7674 0.030 Uiso 1 1 calc R . .
N2 N 1.0618(3) 0.6007(2) 0.7916(3) 0.0217(9) Uani 1 1 d . . .
C1 C 0.6334(4) 0.4945(3) 0.9731(3) 0.0276(12) Uani 1 1 d . . .
C2 C 0.6157(4) 0.4120(3) 0.9440(3) 0.0300(13) Uani 1 1 d . . .
H2A H 0.6429 0.3651 0.9812 0.036 Uiso 1 1 calc R . .
C3 C 0.5807(4) 0.3975(3) 0.8551(3) 0.0263(12) Uani 1 1 d . . .
H3A H 0.5849 0.3402 0.8311 0.032 Uiso 1 1 calc R . .
C4 C 0.5607(3) 0.4644(3) 0.7937(3) 0.0212(11) Uani 1 1 d . . .
C5 C 0.5755(4) 0.5450(3) 0.8265(3) 0.0229(11) Uani 1 1 d . . .
H5A H 0.5755 0.5918 0.7833 0.027 Uiso 1 1 calc R . .
C6 C 0.6123(4) 0.5594(3) 0.9149(3) 0.0259(12) Uani 1 1 d . . .
H6A H 0.6359 0.6162 0.9322 0.031 Uiso 1 1 calc R . .
C7 C 0.6758(4) 0.5088(4) 1.0674(3) 0.0380(15) Uani 1 1 d . . .
H7A H 0.6167 0.5143 1.1072 0.057 Uiso 1 1 calc R . .
H7B H 0.7182 0.5594 1.0695 0.057 Uiso 1 1 calc R . .
H7C H 0.7200 0.4620 1.0863 0.057 Uiso 1 1 calc R . .
C8 C 0.5229(4) 0.4448(3) 0.7014(3) 0.0302(12) Uani 1 1 d . . .
H8A H 0.5573 0.3920 0.6840 0.036 Uiso 1 1 calc R . .
C9 C 0.4038(4) 0.4299(4) 0.7000(4) 0.0504(18) Uani 1 1 d . . .
H9A H 0.3873 0.3880 0.7442 0.076 Uiso 1 1 calc R . .
H9B H 0.3801 0.4108 0.6409 0.076 Uiso 1 1 calc R . .
H9C H 0.3674 0.4814 0.7139 0.076 Uiso 1 1 calc R . .
C10 C 0.5511(5) 0.5097(4) 0.6329(4) 0.0417(15) Uani 1 1 d . . .
H10A H 0.6278 0.5181 0.6346 0.063 Uiso 1 1 calc R . .
H10B H 0.5157 0.5617 0.6465 0.063 Uiso 1 1 calc R . .
H10C H 0.5278 0.4909 0.5736 0.063 Uiso 1 1 calc R . .
C11 C 0.8553(3) 0.6626(3) 0.9041(3) 0.0175(10) Uani 1 1 d . . .
C12 C 0.8413(4) 0.7462(3) 0.8888(4) 0.0267(12) Uani 1 1 d . . .
H12A H 0.8223 0.7655 0.8308 0.032 Uiso 1 1 calc R . .
C13 C 0.8551(4) 0.8018(3) 0.9585(3) 0.0294(12) Uani 1 1 d . . .
H13A H 0.8453 0.8591 0.9483 0.035 Uiso 1 1 calc R . .
C14 C 0.8829(4) 0.7739(3) 1.0424(3) 0.0279(12) Uani 1 1 d . . .
H14A H 0.8927 0.8120 1.0899 0.034 Uiso 1 1 calc R . .
C15 C 0.8968(4) 0.6902(3) 1.0576(3) 0.0274(12) Uani 1 1 d . . .
H15A H 0.9159 0.6710 1.1155 0.033 Uiso 1 1 calc R . .
C16 C 0.8830(4) 0.6348(3) 0.9887(3) 0.0230(11) Uani 1 1 d . . .
H16A H 0.8924 0.5775 0.9993 0.028 Uiso 1 1 calc R . .
C17 C 0.7993(4) 0.6363(3) 0.7130(3) 0.0232(11) Uani 1 1 d . . .
C18 C 0.7129(4) 0.6901(3) 0.7108(3) 0.0261(11) Uani 1 1 d . . .
H18A H 0.6795 0.7038 0.7643 0.031 Uiso 1 1 calc R . .
C19 C 0.6763(4) 0.7234(3) 0.6321(4) 0.0319(13) Uani 1 1 d . . .
H19A H 0.6181 0.7604 0.6311 0.038 Uiso 1 1 calc R . .
C20 C 0.7237(5) 0.7030(4) 0.5546(4) 0.0427(15) Uani 1 1 d . . .
H20A H 0.6988 0.7271 0.5004 0.051 Uiso 1 1 calc R . .
C21 C 0.8071(5) 0.6480(4) 0.5541(3) 0.0380(14) Uani 1 1 d . . .
H21A H 0.8377 0.6330 0.4998 0.046 Uiso 1 1 calc R . .
C22 C 0.8460(4) 0.6146(3) 0.6345(3) 0.0316(12) Uani 1 1 d . . .
H22A H 0.9039 0.5774 0.6353 0.038 Uiso 1 1 calc R . .
C23 C 0.9739(4) 0.5543(3) 0.7945(3) 0.0204(10) Uani 1 1 d . . .
C24 C 1.1076(4) 0.4760(3) 0.7508(3) 0.0278(12) Uani 1 1 d . . .
H24A H 1.1464 0.4296 0.7316 0.033 Uiso 1 1 calc R . .
C25 C 1.1443(4) 0.5532(3) 0.7643(3) 0.0291(12) Uani 1 1 d . . .
H25A H 1.2146 0.5714 0.7564 0.035 Uiso 1 1 calc R . .
C26 C 1.0737(4) 0.6885(3) 0.8138(4) 0.0396(15) Uani 1 1 d . . .
H26A H 1.0055 0.7107 0.8310 0.059 Uiso 1 1 calc R . .
H26B H 1.0982 0.7185 0.7620 0.059 Uiso 1 1 calc R . .
H26C H 1.1255 0.6947 0.8633 0.059 Uiso 1 1 calc R . .
C1S C 0.5860(6) 0.8259(4) 0.9842(4) 0.063(2) Uani 1 1 d . . .
H1SA H 0.6357 0.8108 0.9376 0.076 Uiso 1 1 calc R . .
H1SB H 0.5132 0.8204 0.9589 0.076 Uiso 1 1 calc R . .
Cl1S Cl 0.60326(15) 0.75895(12) 1.07454(14) 0.0737(6) Uani 1 1 d . . .
Cl2S Cl 0.6081(2) 0.92632(13) 1.01644(16) 0.0996(9) Uani 1 1 d . . .
B1 B 0.3893(5) 0.7339(4) 0.8087(5) 0.0363(16) Uani 1 1 d . . .
F1 F 0.4741(3) 0.7725(3) 0.7747(3) 0.0746(13) Uani 1 1 d . . .
F2 F 0.3098(4) 0.7894(3) 0.8109(4) 0.117(2) Uani 1 1 d . . .
F3 F 0.3596(3) 0.6666(3) 0.7593(2) 0.0658(11) Uani 1 1 d . . .
F4 F 0.4150(5) 0.7082(3) 0.8926(3) 0.111(2) 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 C6 2.183(5) . ?
Ru1 C1 2.195(5) . ?
Ru1 C5 2.210(5) . ?
Ru1 C3 2.230(5) . ?
Ru1 C2 2.237(5) . ?
Ru1 C4 2.238(5) . ?
Ru1 P1 2.3304(13) . ?
Ru1 Cl2 2.4012(13) . ?
Ru1 Cl1 2.4148(12) . ?
P1 C17 1.827(5) . ?
P1 C11 1.834(5) . ?
P1 C23 1.844(5) . ?
N1 C23 1.333(6) . ?
N1 C24 1.378(6) . ?
N1 H1A 0.8800 . ?
N2 C23 1.346(6) . ?
N2 C25 1.373(6) . ?
N2 C26 1.468(6) . ?
C1 C6 1.391(7) . ?
C1 C2 1.425(7) . ?
C1 C7 1.519(7) . ?
C2 C3 1.415(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.444(7) . ?
C3 H3A 1.0000 . ?
C4 C5 1.407(7) . ?
C4 C8 1.490(7) . ?
C5 C6 1.416(7) . ?
C5 H5A 1.0000 . ?
C6 H6A 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.525(8) . ?
C8 C9 1.528(7) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.385(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.391(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.386(7) . ?
C17 C18 1.399(7) . ?
C18 C19 1.369(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.372(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.382(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C24 C25 1.348(7) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1S Cl2S 1.721(7) . ?
C1S Cl1S 1.749(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
B1 F2 1.352(8) . ?
B1 F1 1.360(7) . ?
B1 F4 1.360(8) . ?
B1 F3 1.367(8) . ?
