#------------------------------------------------------------------------------
#$Date: 2018-01-28 00:25:51 +0200 (Sun, 28 Jan 2018) $
#$Revision: 205775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/07/4060794.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_4060794
loop_
_publ_author_name
'Navarro Clemente, M. Elena'
'Juárez Saavedra, Patricia'
'Cervantes Vásquez, Marisol'
'Paz-Sandoval, M. Angeles'
'Arif, Atta M.'
'Ernst, Richard D.'
_publ_section_title
;
 Syntheses, Structures, and Reactivity Studies of Half-Open Ruthenocenes
 and Their Oxodienyl Analogues
;
_journal_coden_ASTM              ORGND7
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              592
_journal_page_last               605
_journal_paper_doi               10.1021/om010735s
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C34 H39 O P Ru'
_chemical_formula_sum            'C34 H39 O P Ru'
_chemical_formula_weight         595.69
_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                90.000(2)
_cell_angle_beta                 117.628(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   18.380(2)
_cell_length_b                   9.6947(7)
_cell_length_c                   18.467(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2915.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.357
_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               4060794
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 0.112629(13) 0.07657(2) 0.372435(12) 0.02973(8) Uani 1 1 d . . .
P1 P 0.22333(4) 0.16624(8) 0.48712(4) 0.03207(16) Uani 1 1 d . . .
O1 O 0.1400(2) -0.2703(3) 0.30474(16) 0.0841(10) Uani 1 1 d . . .
C10 C 0.02738(19) 0.0551(3) 0.23837(16) 0.0398(7) Uani 1 1 d . . .
C11 C 0.10384(18) 0.1068(3) 0.24775(17) 0.0378(7) Uani 1 1 d . . .
C7 C 0.11779(18) 0.2367(3) 0.28645(16) 0.0373(6) Uani 1 1 d . . .
C3 C 0.1610(2) -0.1324(3) 0.42014(18) 0.0429(7) Uani 1 1 d . . .
H3 H 0.2020 -0.1315 0.4779 0.051 Uiso 1 1 calc R . .
C17 C 0.2049(2) 0.3402(3) 0.51531(17) 0.0403(7) Uani 1 1 d . . .
C8 C 0.05020(18) 0.2657(3) 0.30304(17) 0.0405(7) Uani 1 1 d . . .
C24 C 0.32662(19) 0.1377(4) 0.41552(19) 0.0469(8) Uani 1 1 d . . .
H24 H 0.2801 0.1034 0.3711 0.056 Uiso 1 1 calc R . .
C1 C 0.0685(2) -0.0075(4) 0.45492(19) 0.0489(8) Uani 1 1 d . . .
H1A H 0.1066 -0.0059 0.5129 0.059 Uiso 1 1 calc R . .
H1B H 0.0124 0.0147 0.4425 0.059 Uiso 1 1 calc R . .
C15 C -0.0166(2) -0.0664(4) 0.1848(2) 0.0605(10) Uani 1 1 d . . .
H15A H -0.0636 -0.0894 0.1921 0.091 Uiso 1 1 calc R . .
H15B H 0.0199 -0.1440 0.1996 0.091 Uiso 1 1 calc R . .
H15C H -0.0342 -0.0429 0.1286 0.091 Uiso 1 1 calc R . .
C4 C 0.1858(3) -0.2163(4) 0.3697(2) 0.0583(10) Uani 1 1 d . . .
C6 C 0.0076(3) -0.2040(4) 0.3546(2) 0.0732(13) Uani 1 1 d . . .
H6A H 0.0028 -0.2786 0.3863 0.110 Uiso 1 1 calc R . .
H6B H 0.0165 -0.2405 0.3110 0.110 Uiso 1 1 calc R . .
H6C H -0.0421 -0.1505 0.3321 0.110 Uiso 1 1 calc R . .
C30 C 0.3201(2) -0.0275(4) 0.60603(19) 0.0492(8) Uani 1 1 d . . .
H30 H 0.3416 -0.0468 0.5705 0.059 Uiso 1 1 calc R . .
C34 C 0.2330(2) 0.1033(4) 0.64279(18) 0.0500(9) Uani 1 1 d . . .
H34 H 0.1947 0.1732 0.6321 0.060 Uiso 1 1 calc R . .
C33 C 0.2603(3) 0.0272(5) 0.7146(2) 0.0667(12) Uani 1 1 d . . .
H33 H 0.2400 0.0463 0.7512 0.080 Uiso 1 1 calc R . .
C31 C 0.3463(3) -0.1031(4) 0.6781(2) 0.0685(12) Uani 1 1 d . . .
H31 H 0.3844 -0.1735 0.6896 0.082 Uiso 1 1 calc R . .
C13 C 0.0327(3) 0.4051(4) 0.3283(2) 0.0650(11) Uani 1 1 d . . .
H13A H 0.0076 0.4640 0.2813 0.098 Uiso 1 1 calc R . .
H13B H 0.0831 0.4458 0.3679 0.098 Uiso 1 1 calc R . .
H13C H -0.0039 0.3940 0.3518 0.098 Uiso 1 1 calc R . .
C14 C -0.0877(2) 0.1476(5) 0.2711(2) 0.0710(12) Uani 1 1 d . . .
H14A H -0.0857 0.1985 0.3166 0.106 Uiso 1 1 calc R . .
H14B H -0.1021 0.0534 0.2744 0.106 Uiso 1 1 calc R . .
H14C H -0.1281 0.1877 0.2211 0.106 Uiso 1 1 calc R . .
C27 C 0.4668(2) 0.2307(5) 0.5472(3) 0.0708(12) Uani 1 1 d . . .
H27 H 0.5143 0.2612 0.5920 0.085 Uiso 1 1 calc R . .
C20 C 0.1702(3) 0.5942(5) 0.5635(2) 0.0732(13) Uani 1 1 d . . .
H20 H 0.1592 0.6787 0.5801 0.088 Uiso 1 1 calc R . .
C19 C 0.2382(3) 0.5782(4) 0.5523(2) 0.0676(12) Uani 1 1 d . . .
H19 H 0.2729 0.6530 0.5605 0.081 Uiso 1 1 calc R . .
C2 C 0.0791(2) -0.1134(4) 0.40856(18) 0.0466(8) Uani 1 1 d . . .
C9 C -0.00478(18) 0.1525(4) 0.27323(17) 0.0435(7) Uani 1 1 d . . .
C12 C 0.1808(2) 0.3423(4) 0.2944(2) 0.0581(10) Uani 1 1 d . . .
H12A H 0.2235 0.2988 0.2865 0.087 Uiso 1 1 calc R . .
H12B H 0.2039 0.3828 0.3479 0.087 Uiso 1 1 calc R . .
H12C H 0.1552 0.4128 0.2539 0.087 Uiso 1 1 calc R . .
C23 C 0.32157(17) 0.1808(3) 0.48425(17) 0.0386(6) Uani 1 1 d . . .
C32 C 0.3170(3) -0.0756(5) 0.7317(2) 0.0746(14) Uani 1 1 d . . .
H32 H 0.3353 -0.1262 0.7797 0.090 Uiso 1 1 calc R . .
C29 C 0.26186(18) 0.0767(3) 0.58703(17) 0.0382(6) Uani 1 1 d . . .
C18 C 0.2561(2) 0.4529(3) 0.5290(2) 0.0494(8) Uani 1 1 d . . .
H18 H 0.3031 0.4439 0.5225 0.059 Uiso 1 1 calc R . .
C21 C 0.1186(3) 0.4849(5) 0.5498(2) 0.0668(11) Uani 1 1 d . . .
H21 H 0.0723 0.4956 0.5574 0.080 Uiso 1 1 calc R . .
C22 C 0.1342(2) 0.3584(4) 0.5249(2) 0.0518(8) Uani 1 1 d . . .
H22 H 0.0977 0.2855 0.5145 0.062 Uiso 1 1 calc R . .
C16 C 0.1531(2) 0.0366(4) 0.2120(2) 0.0528(9) Uani 1 1 d . . .
H16A H 0.1240 0.0422 0.1535 0.079 Uiso 1 1 calc R . .
H16B H 0.1613 -0.0585 0.2284 0.079 Uiso 1 1 calc R . .
H16C H 0.2054 0.0814 0.2314 0.079 Uiso 1 1 calc R . .
C28 C 0.39370(19) 0.2258(4) 0.55128(19) 0.0514(8) Uani 1 1 d . . .
H28 H 0.3924 0.2528 0.5990 0.062 Uiso 1 1 calc R . .
C25 C 0.4003(2) 0.1447(5) 0.4117(2) 0.0668(11) Uani 1 1 d . . .
H25 H 0.4023 0.1180 0.3643 0.080 Uiso 1 1 calc R . .
C5 C 0.2770(3) -0.2316(5) 0.4012(3) 0.0733(12) Uani 1 1 d . . .
H5A H 0.2873 -0.2876 0.3641 0.110 Uiso 1 1 calc R . .
H5B H 0.3006 -0.2747 0.4540 0.110 Uiso 1 1 calc R . .
H5C H 0.3012 -0.1422 0.4056 0.110 Uiso 1 1 calc R . .
C26 C 0.4695(2) 0.1906(5) 0.4773(3) 0.0750(13) Uani 1 1 d . . .
H26 H 0.5188 0.1948 0.4747 0.090 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
Ru1 C2 2.145(3) . ?
Ru1 C1 2.189(3) . ?
Ru1 C9 2.211(3) . ?
Ru1 C3 2.223(3) . ?
Ru1 C8 2.226(3) . ?
Ru1 C10 2.243(3) . ?
Ru1 C11 2.251(3) . ?
Ru1 C7 2.254(3) . ?
Ru1 P1 2.3205(8) . ?
P1 C23 1.836(3) . ?
P1 C17 1.842(3) . ?
P1 C29 1.857(3) . ?
O1 C4 1.220(4) . ?
C10 C9 1.417(4) . ?
C10 C11 1.425(4) . ?
C10 C15 1.509(4) . ?
C11 C7 1.411(4) . ?
C11 C16 1.507(4) . ?
C7 C8 1.439(4) . ?
C7 C12 1.501(4) . ?
C3 C2 1.431(5) . ?
C3 C4 1.460(5) . ?
C17 C18 1.386(5) . ?
C17 C22 1.403(5) . ?
C8 C9 1.419(5) . ?
C8 C13 1.513(5) . ?
C24 C23 1.380(4) . ?
C24 C25 1.389(5) . ?
C1 C2 1.407(5) . ?
C4 C5 1.504(6) . ?
C6 C2 1.509(5) . ?
C30 C29 1.393(5) . ?
C30 C31 1.396(5) . ?
C34 C29 1.384(4) . ?
C34 C33 1.392(5) . ?
C33 C32 1.369(7) . ?
C31 C32 1.352(6) . ?
C14 C9 1.507(4) . ?
C27 C26 1.370(6) . ?
C27 C28 1.381(5) . ?
C20 C21 1.366(6) . ?
C20 C19 1.366(7) . ?
C19 C18 1.378(5) . ?
C23 C28 1.400(4) . ?
C21 C22 1.387(5) . ?
C25 C26 1.362(5) . ?
