#------------------------------------------------------------------------------
#$Date: 2018-08-20 02:18:17 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061163.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_4061163
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            'C17 H19 Co'
_chemical_formula_weight         282.25
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.582(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0933(12)
_cell_length_b                   7.9013(13)
_cell_length_c                   12.462(2)
_cell_measurement_temperature    110(2)
_cell_volume                     681.7(2)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.375
_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(1)'
_cod_database_code               4061163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.06481(6) -0.45640(8) -0.78492(3) 0.02016(11) Uani 1 1 d . . .
C1 C -0.0524(6) -0.1947(5) -0.7715(3) 0.0249(8) Uani 1 1 d . . .
H1A H -0.0132 -0.1141 -0.8246 0.030 Uiso 1 1 calc R . .
C2 C -0.2413(6) -0.2528(5) -0.7737(4) 0.0300(8) Uani 1 1 d . . .
H2A H -0.3587 -0.2209 -0.8304 0.036 Uiso 1 1 calc R . .
C3 C -0.2398(6) -0.3655(5) -0.6849(3) 0.0283(8) Uani 1 1 d . . .
H3A H -0.3544 -0.4242 -0.6674 0.034 Uiso 1 1 calc R . .
C4 C -0.0444(6) -0.3746(5) -0.6224(3) 0.0258(8) Uani 1 1 d . . .
C5 C 0.0427(6) -0.4678(8) -0.5265(3) 0.0342(8) Uani 1 1 d . . .
H5A H -0.0332 -0.5389 -0.4912 0.041 Uiso 1 1 calc R . .
C6 C 0.2367(6) -0.4532(9) -0.4862(3) 0.0377(9) Uani 1 1 d . . .
H6A H 0.2954 -0.5155 -0.4225 0.045 Uiso 1 1 calc R . .
C7 C 0.3543(7) -0.3460(6) -0.5377(4) 0.0382(10) Uani 1 1 d . . .
H7A H 0.4886 -0.3365 -0.5066 0.046 Uiso 1 1 calc R . .
C8 C 0.2764(6) -0.2580(5) -0.6301(3) 0.0283(8) Uani 1 1 d . . .
H8A H 0.3562 -0.1897 -0.6645 0.034 Uiso 1 1 calc R . .
C9 C 0.0730(6) -0.2687(5) -0.6754(3) 0.0228(7) Uani 1 1 d . . .
C10 C -0.1301(5) -0.5740(5) -0.9278(3) 0.0209(7) Uani 1 1 d . . .
C11 C 0.0790(5) -0.5645(5) -0.8851(3) 0.0205(7) Uani 1 1 d . . .
C12 C 0.0629(5) -0.6773(5) -0.7947(3) 0.0202(7) Uani 1 1 d . . .
C13 C -0.1475(5) -0.6853(4) -0.8365(3) 0.0196(7) Uani 1 1 d . . .
C14 C -0.2633(5) -0.5111(5) -1.0291(3) 0.0262(8) Uani 1 1 d . . .
H14A H -0.2702 -0.5940 -1.0883 0.039 Uiso 1 1 calc R . .
H14B H -0.2151 -0.4032 -1.0512 0.039 Uiso 1 1 calc R . .
H14C H -0.3923 -0.4945 -1.0145 0.039 Uiso 1 1 calc R . .
C15 C 0.2434(5) -0.4948(5) -0.9290(3) 0.0278(10) Uani 1 1 d . . .
H15A H 0.2845 -0.5788 -0.9771 0.042 Uiso 1 1 calc R . .
H15B H 0.3516 -0.4685 -0.8677 0.042 Uiso 1 1 calc R . .
H15C H 0.2017 -0.3915 -0.9710 0.042 Uiso 1 1 calc R . .
C16 C 0.2018(5) -0.7613(5) -0.7039(3) 0.0254(8) Uani 1 1 d . . .
H16A H 0.2433 -0.8692 -0.7300 0.038 Uiso 1 1 calc R . .
H16B H 0.1394 -0.7821 -0.6423 0.038 Uiso 1 1 calc R . .
H16C H 0.3145 -0.6881 -0.6795 0.038 Uiso 1 1 calc R . .
C17 C -0.3066(5) -0.7834(5) -0.8046(3) 0.0253(8) Uani 1 1 d . . .
H17A H -0.3189 -0.8938 -0.8414 0.038 Uiso 1 1 calc R . .
H17B H -0.4282 -0.7209 -0.8267 0.038 Uiso 1 1 calc R . .
H17C H -0.2770 -0.8001 -0.7248 0.038 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 C13 1.965(4) . ?
Co1 C11 1.971(4) . ?
Co1 C10 1.972(4) . ?
Co1 C12 1.982(4) . ?
Co1 C2 2.062(4) . ?
Co1 C3 2.070(4) . ?
Co1 C1 2.075(4) . ?
Co1 C4 2.101(4) . ?
Co1 C9 2.106(4) . ?
C1 C2 1.411(6) . ?
C1 C9 1.450(5) . ?
C2 C3 1.419(6) . ?
C3 C4 1.436(6) . ?
C4 C5 1.425(6) . ?
C4 C9 1.438(5) . ?
C5 C6 1.363(6) . ?
C6 C7 1.435(8) . ?
C7 C8 1.355(6) . ?
C8 C9 1.433(5) . ?
C10 C13 1.464(5) . ?
C10 C11 1.465(5) . ?
C10 C14 1.488(5) . ?
C11 C12 1.460(5) . ?
C11 C15 1.496(5) . ?
C12 C13 1.471(5) . ?
C12 C16 1.486(5) . ?
C13 C17 1.493(5) . ?
