#------------------------------------------------------------------------------
#$Date: 2018-08-20 02:18:17 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061164.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_4061164
loop_
_publ_author_name
'Mutseneck, Elena V.'
'Loginov, Dmitry A.'
'Perekalin, Dmitry S.'
'Starikova, Zoya A.'
'Golovanov, Denis G.'
'Petrovskii, Pavel V.'
'Zanello, Piero'
'Corsini, Maddalena'
'Laschi, Franco'
'Kudinov, Alexander R.'
_publ_section_title
;
 (Tetramethylcyclobutadiene)cobalt Complexes with Five-Electron
  Carbo- and Heterocyclic Ligands
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5944
_journal_page_last               5957
_journal_paper_doi               10.1021/om0495832
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C15 H19 Co O'
_chemical_formula_weight         274.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.396(9)
_cell_angle_beta                 103.839(9)
_cell_angle_gamma                113.186(9)
_cell_formula_units_Z            2
_cell_length_a                   7.536(3)
_cell_length_b                   8.458(4)
_cell_length_c                   11.715(5)
_cell_measurement_temperature    110(2)
_cell_volume                     658.6(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.383
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4061164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.31992(7) -0.31829(6) 0.28145(5) 0.0161(2) Uani 1 1 d . . .
O1 O -0.0654(5) -0.2569(4) 0.0271(3) 0.0315(8) Uani 1 1 d . . .
C1 C 0.0428(6) -0.3159(5) 0.2186(4) 0.0177(8) Uani 1 1 d . . .
C2 C 0.1052(6) -0.2773(5) 0.3458(4) 0.0189(8) Uani 1 1 d . . .
H2A H 0.1252 -0.1685 0.3943 0.023 Uiso 1 1 calc R . .
C3 C 0.1340(6) -0.4217(5) 0.3904(4) 0.0215(9) Uani 1 1 d . . .
H3A H 0.1796 -0.4316 0.4762 0.026 Uiso 1 1 calc R . .
C4 C 0.0888(6) -0.5485(5) 0.2924(4) 0.0202(8) Uani 1 1 d . . .
H4A H 0.0972 -0.6632 0.2977 0.024 Uiso 1 1 calc R . .
C5 C 0.0341(6) -0.4851(5) 0.1858(4) 0.0191(8) Uani 1 1 d . . .
H5A H -0.0072 -0.5478 0.1030 0.023 Uiso 1 1 calc R . .
C6 C -0.0012(6) -0.2040(6) 0.1339(4) 0.0223(9) Uani 1 1 d . . .
C7 C 0.0324(6) -0.0259(5) 0.1816(4) 0.0235(9) Uani 1 1 d . . .
H7A H -0.0026 0.0337 0.1157 0.035 Uiso 1 1 calc R . .
H7B H 0.1741 0.0395 0.2258 0.035 Uiso 1 1 calc R . .
H7C H -0.0521 -0.0334 0.2349 0.035 Uiso 1 1 calc R . .
C8 C 0.5058(6) -0.2469(5) 0.1809(4) 0.0188(8) Uani 1 1 d . . .
C9 C 0.5694(6) -0.1169(5) 0.2839(4) 0.0183(8) Uani 1 1 d . . .
C10 C 0.6098(6) -0.2358(5) 0.3614(4) 0.0186(8) Uani 1 1 d . . .
C11 C 0.5446(6) -0.3674(5) 0.2580(4) 0.0180(8) Uani 1 1 d . . .
C12 C 0.4500(7) -0.2521(7) 0.0497(4) 0.0296(10) Uani 1 1 d . . .
H12A H 0.5720 -0.2096 0.0228 0.044 Uiso 1 1 calc R . .
H12B H 0.3783 -0.1781 0.0288 0.044 Uiso 1 1 calc R . .
H12C H 0.3631 -0.3721 0.0109 0.044 Uiso 1 1 calc R . .
C13 C 0.6110(7) 0.0707(6) 0.3013(5) 0.0286(10) Uani 1 1 d . . .
H13A H 0.7485 0.1407 0.2984 0.043 Uiso 1 1 calc R . .
H13B H 0.5960 0.1022 0.3788 0.043 Uiso 1 1 calc R . .
H13C H 0.5159 0.0930 0.2381 0.043 Uiso 1 1 calc R . .
C14 C 0.7058(6) -0.2223(6) 0.4899(4) 0.0241(9) Uani 1 1 d . . .
H14A H 0.8519 -0.1771 0.5043 0.036 Uiso 1 1 calc R . .
H14B H 0.6555 -0.3376 0.5142 0.036 Uiso 1 1 calc R . .
H14C H 0.6736 -0.1432 0.5361 0.036 Uiso 1 1 calc R . .
C15 C 0.5388(6) -0.5440(5) 0.2404(4) 0.0238(9) Uani 1 1 d . . .
H15D H 0.6676 -0.5353 0.2304 0.036 Uiso 1 1 calc R . .
H15A H 0.4305 -0.6130 0.1692 0.036 Uiso 1 1 calc R . .
H15B H 0.5143 -0.6005 0.3099 0.036 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
Co1 C10 1.975(4) . ?
Co1 C9 1.971(4) . ?
Co1 C8 1.974(4) . ?
Co1 C11 1.970(4) . ?
Co1 C5 2.051(4) . ?
Co1 C1 2.050(4) . ?
Co1 C4 2.074(4) . ?
Co1 C2 2.075(4) . ?
Co1 C3 2.083(4) . ?
O1 C6 1.222(6) . ?
C1 C2 1.431(6) . ?
C1 C5 1.439(6) . ?
C1 C6 1.470(6) . ?
C2 C3 1.421(6) . ?
C3 C4 1.417(6) . ?
C4 C5 1.415(6) . ?
C6 C7 1.485(6) . ?
C8 C11 1.457(5) . ?
C8 C9 1.446(6) . ?
C8 C12 1.488(6) . ?
C9 C10 1.453(5) . ?
C9 C13 1.487(6) . ?
C10 C11 1.455(6) . ?
C10 C14 1.485(6) . ?
C11 C15 1.481(6) . ?
