#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020763.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_4020763
loop_
_publ_author_name
'Marta Rosillo'
'Gema Domínguez'
'Luis Casarrubios'
'Javier Pérez-Castells'
_publ_section_title
;
 Arene-Chromium Tricarbonyl Complexes in the
 Pauson-Khand Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10611
_journal_page_last               10614
_journal_paper_doi               10.1021/jo0519965
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C20 H10 Co2 Cr O11'
_chemical_formula_weight         596.15
_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                98.044(10)
_cell_angle_beta                 101.570(10)
_cell_angle_gamma                98.183(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1979(10)
_cell_length_b                   9.1954(10)
_cell_length_c                   17.7887(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1124.4(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.760
_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               4020763
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 0.68313(7) 0.02711(6) 0.35652(3) 0.03620(14) Uani 1 1 d . . .
Co2 Co 0.75444(8) 0.30096(6) 0.39695(3) 0.03878(15) Uani 1 1 d . . .
Cr1 Cr 0.52319(9) 0.36417(7) 0.14290(3) 0.03532(16) Uani 1 1 d . . .
O4 O 0.7121(6) 0.6858(4) 0.1820(3) 0.0899(13) Uani 1 1 d . . .
C8 C 0.6238(5) 0.1825(4) 0.2930(2) 0.0326(8) Uani 1 1 d . . .
C13 C 0.3633(6) 0.4003(4) 0.2091(2) 0.0423(9) Uani 1 1 d . . .
C2 C 0.6301(5) 0.1969(4) 0.2125(2) 0.0315(8) Uani 1 1 d . . .
O5 O 1.1712(5) 0.3209(4) 0.4188(2) 0.0801(11) Uani 1 1 d . . .
C3 C 0.7878(6) 0.2846(4) 0.1960(2) 0.0395(9) Uani 1 1 d . . .
O2 O 0.3125(4) -0.1245(3) 0.13663(18) 0.0530(8) Uani 1 1 d . . .
C9 C 0.5117(6) 0.1726(4) 0.3431(2) 0.0372(8) Uani 1 1 d . . .
C7 C 0.2983(5) 0.0258(4) 0.1579(2) 0.0378(9) Uani 1 1 d . . .
C1 C 0.4736(5) 0.1247(4) 0.1477(2) 0.0332(8) Uani 1 1 d . . .
O1 O 0.1292(4) 0.0462(3) 0.10820(19) 0.0627(9) Uani 1 1 d . . .
C19 C 0.8946(6) -0.0170(5) 0.3224(2) 0.0468(10) Uani 1 1 d . . .
O6 O 0.3899(5) -0.2403(4) 0.2892(2) 0.0737(10) Uani 1 1 d . . .
C20 C 0.5039(6) -0.1385(5) 0.3126(2) 0.0479(10) Uani 1 1 d . . .
C16 C 1.0110(6) 0.3151(5) 0.4096(2) 0.0484(10) Uani 1 1 d . . .
C6 C 0.4882(6) 0.1426(5) 0.0723(2) 0.0417(9) Uani 1 1 d . . .
C12 C 0.3420(7) 0.4149(5) 0.0661(3) 0.0536(11) Uani 1 1 d . . .
O7 O 0.2624(5) 0.4181(4) 0.2508(2) 0.0671(9) Uani 1 1 d . . .
C4 C 0.7964(6) 0.3030(5) 0.1197(3) 0.0481(11) Uani 1 1 d . . .
C5 C 0.6481(7) 0.2312(5) 0.0579(2) 0.0489(11) Uani 1 1 d . . .
O8 O 1.0241(5) -0.0404(4) 0.3003(2) 0.0843(12) Uani 1 1 d . . .
C14 C 0.6388(6) 0.5626(5) 0.1672(3) 0.0536(11) Uani 1 1 d . . .
C10 C 0.1197(7) -0.2037(5) 0.1209(3) 0.0590(13) Uani 1 1 d . . .
C17 C 0.7363(7) 0.4863(5) 0.3794(3) 0.0594(12) Uani 1 1 d . . .
C18 C 0.7190(7) -0.0109(5) 0.4546(3) 0.0538(11) Uani 1 1 d . . .
C11 C 0.0014(8) -0.0943(7) 0.0904(4) 0.0733(18) Uani 1 1 d . . .
O10 O 0.2282(6) 0.4472(4) 0.0190(2) 0.0825(11) Uani 1 1 d . . .
C15 C 0.7066(9) 0.3200(6) 0.4941(3) 0.0750(16) Uani 1 1 d . . .
O12 O 0.6630(9) 0.3292(5) 0.5515(3) 0.141(2) Uani 1 1 d . . .
O13 O 0.7317(7) 0.6052(4) 0.3697(2) 0.1032(15) Uani 1 1 d . . .
O15 O 0.7428(6) -0.0315(5) 0.5172(2) 0.0915(13) Uani 1 1 d . . .
H4 H 0.390(6) 0.095(4) 0.037(2) 0.041(11) Uiso 1 1 d . . .
H3 H 0.649(5) 0.245(4) 0.010(2) 0.042(11) Uiso 1 1 d . . .
H5 H 0.277(5) 0.037(4) 0.202(2) 0.028(10) Uiso 1 1 d . . .
H1 H 0.876(5) 0.335(4) 0.236(2) 0.030(10) Uiso 1 1 d . . .
H2 H 0.901(6) 0.360(4) 0.110(2) 0.040(11) Uiso 1 1 d . . .
H7 H 0.109(7) -0.303(6) 0.080(3) 0.085(16) Uiso 1 1 d . . .
H6 H 0.095(6) -0.223(5) 0.167(3) 0.052(13) Uiso 1 1 d . . .
H10 H 0.382(6) 0.176(4) 0.341(2) 0.042(11) Uiso 1 1 d . . .
H8 H -0.097(7) -0.083(5) 0.107(3) 0.060(16) Uiso 1 1 d . . .
H9 H -0.045(8) -0.113(6) 0.038(3) 0.084(18) Uiso 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
Co1 C18 1.802(5) . ?
Co1 C20 1.816(4) . ?
Co1 C19 1.824(4) . ?
Co1 C9 1.952(4) . ?
Co1 C8 1.984(4) . ?
Co1 Co2 2.4696(8) . ?
Co2 C17 1.793(5) . ?
Co2 C16 1.799(5) . ?
Co2 C15 1.818(5) . ?
Co2 C9 1.947(4) . ?
Co2 C8 1.984(3) . ?
Cr1 C13 1.835(4) . ?
Cr1 C14 1.847(4) . ?
Cr1 C12 1.850(5) . ?
Cr1 C6 2.191(4) . ?
Cr1 C1 2.197(4) . ?
Cr1 C3 2.219(4) . ?
Cr1 C4 2.221(4) . ?
Cr1 C5 2.221(4) . ?
Cr1 C2 2.231(3) . ?
O4 C14 1.150(5) . ?
C8 C9 1.320(5) . ?
C8 C2 1.465(5) . ?
C13 O7 1.149(5) . ?
C2 C3 1.401(5) . ?
C2 C1 1.446(5) . ?
O5 C16 1.124(5) . ?
C3 C4 1.404(6) . ?
O2 C7 1.404(5) . ?
O2 C10 1.426(5) . ?
C7 O1 1.407(5) . ?
C7 C1 1.504(5) . ?
C1 C6 1.396(5) . ?
O1 C11 1.431(6) . ?
C19 O8 1.118(5) . ?
O6 C20 1.121(5) . ?
C6 C5 1.402(6) . ?
C12 O10 1.151(5) . ?
C4 C5 1.382(6) . ?
C10 C11 1.498(8) . ?
C17 O13 1.134(5) . ?
C18 O15 1.138(5) . ?
C15 O12 1.123(6) . ?
