#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:34:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178521 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062527.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_4062527
loop_
_publ_author_name
'David W. Norman'
'Michael J. Ferguson'
'Jeffrey M. Stryker'
_publ_section_title
;
A General Synthesis of Cyclopentadienyl Chromium(II) h3-Allyl
Dicarbonyl Complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030690q
_journal_year                    2004
_chemical_formula_sum            'C10 H10 Cr O2'
_chemical_formula_weight         214.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.815(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2466(11)
_cell_length_b                   13.0523(12)
_cell_length_c                   12.3583(12)
_cell_measurement_temperature    193(2)
_cell_volume                     1846.5(3)
_diffrn_ambient_temperature      193(2)
_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/c'
_cod_database_code               4062527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cr1 Cr 0.47827(6) 0.47664(5) 0.23975(7) 0.0298(2) Uani 1 1 d . . .
O10 O 0.3864(3) 0.6051(3) 0.3878(3) 0.0476(9) Uani 1 1 d . . .
O11 O 0.3305(3) 0.6121(3) 0.0513(3) 0.0497(9) Uani 1 1 d . . .
C10 C 0.4241(4) 0.5560(4) 0.3301(4) 0.0355(11) Uani 1 1 d . . .
C11 C 0.3892(4) 0.5607(3) 0.1251(4) 0.0334(10) Uani 1 1 d . . .
C12 C 0.5978(4) 0.5567(4) 0.1670(6) 0.0518(15) Uani 1 1 d . . .
H12A H 0.6121 0.5231 0.1015 0.062 Uiso 1 1 calc R . .
H12B H 0.5916 0.6322 0.1608 0.062 Uiso 1 1 calc R . .
C13 C 0.6548(4) 0.5159(4) 0.2769(6) 0.0483(15) Uani 1 1 d . . .
H13 H 0.7154 0.4614 0.2892 0.058 Uiso 1 1 calc R . .
C14 C 0.6302(4) 0.5562(4) 0.3705(5) 0.0498(15) Uani 1 1 d . . .
H14A H 0.6258 0.6317 0.3751 0.060 Uiso 1 1 calc R . .
H14B H 0.6669 0.5220 0.4463 0.060 Uiso 1 1 calc R . .
C15 C 0.3493(5) 0.3570(4) 0.2146(6) 0.0502(15) Uani 1 1 d . . .
H15 H 0.2644 0.3674 0.2004 0.060 Uiso 1 1 calc R . .
C16 C 0.4371(7) 0.3421(4) 0.3223(6) 0.0673(19) Uani 1 1 d . . .
H16 H 0.4261 0.3408 0.3987 0.081 Uiso 1 1 calc R . .
C17 C 0.5400(6) 0.3195(4) 0.3036(7) 0.074(3) Uani 1 1 d . . .
H17 H 0.6168 0.3015 0.3643 0.089 Uiso 1 1 calc R . .
C18 C 0.5156(5) 0.3230(4) 0.1851(8) 0.066(2) Uani 1 1 d . . .
H18 H 0.5720 0.3077 0.1453 0.080 Uiso 1 1 calc R . .
C19 C 0.3982(5) 0.3448(4) 0.1309(5) 0.0531(15) Uani 1 1 d . . .
H19 H 0.3550 0.3465 0.0454 0.064 Uiso 1 1 calc R . .
Cr2 Cr -0.00689(6) 0.15890(5) 0.24720(6) 0.02502(18) Uani 1 1 d . . .
O20 O -0.1680(4) 0.3058(4) 0.2963(4) 0.0719(14) Uani 1 1 d . . .
O21 O 0.1798(4) 0.2960(4) 0.3966(4) 0.0671(12) Uani 1 1 d . . .
C20 C -0.1054(4) 0.2488(4) 0.2784(4) 0.0423(12) Uani 1 1 d . A .
C21 C 0.1073(4) 0.2420(4) 0.3383(4) 0.0415(12) Uani 1 1 d . A .
C22A C 0.1035(15) 0.0622(13) 0.3938(12) 0.052(4) Uani 0.60 1 d P A 1
H22A H 0.1746 0.0317 0.3868 0.063 Uiso 0.60 1 calc PR A 1
H22B H 0.1133 0.0855 0.4730 0.063 Uiso 0.60 1 calc PR A 1
C23A C -0.0041(8) 0.0172(8) 0.3285(11) 0.043(2) Uani 0.60 1 d P A 1
H23A H -0.0095 -0.0495 0.2871 0.051 Uiso 0.60 1 calc PR A 1
C24A C -0.108(4) 0.072(2) 0.332(4) 0.056(8) Uani 0.60 1 d P A 1
H24A H -0.1054 0.0963 0.4084 0.068 Uiso 0.60 1 calc PR A 1
H24B H -0.1848 0.0450 0.2818 0.068 Uiso 0.60 1 calc PR A 1
C22B C -0.109(3) 0.215(3) 0.080(3) 0.060(8) Uani 0.40 1 d P A 2
H22C H -0.1823 0.1769 0.0381 0.072 Uiso 0.40 1 calc PR A 2
H23D H -0.1177 0.2900 0.0712 0.072 Uiso 0.40 1 calc PR A 2
C23B C -0.023(2) 0.180(2) 0.0761(14) 0.059(5) Uani 0.40 1 d P A 2
H23B H -0.0307 0.1168 0.0279 0.070 Uiso 0.40 1 calc PR A 2
C24B C 0.076(3) 0.211(2) 0.131(3) 0.046(6) Uani 0.40 1 d P A 2
H24C H 0.0897 0.2853 0.1288 0.055 Uiso 0.40 1 calc PR A 2
H24D H 0.1416 0.1684 0.1261 0.055 Uiso 0.40 1 calc PR A 2
C25A C -0.0161(12) 0.2418(9) 0.0923(9) 0.049(3) Uani 0.60 1 d P A 1
H25A H -0.0125 0.3179 0.0850 0.059 Uiso 0.60 1 calc PR A 1
C26A C -0.1274(19) 0.1780(17) 0.0640(17) 0.058(5) Uani 0.60 1 d P A 1
H26A H -0.2105 0.2017 0.0345 0.070 Uiso 0.60 1 calc PR A 1
C27A C -0.0840(7) 0.0772(7) 0.0790(7) 0.0391(19) Uani 0.60 1 d P A 1
H27A H -0.1340 0.0146 0.0672 0.047 Uiso 0.60 1 calc PR A 1
C28A C 0.0367(7) 0.0753(6) 0.1103(7) 0.0344(18) Uani 0.60 1 d P A 1
H28A H 0.0842 0.0110 0.1244 0.041 Uiso 0.60 1 calc PR A 1
C29A C 0.0828(19) 0.1713(12) 0.1191(17) 0.043(4) Uani 0.60 1 d P A 1
H29A H 0.1664 0.1897 0.1355 0.051 Uiso 0.60 1 calc PR A 1
C25B C -0.092(5) 0.048(3) 0.331(5) 0.036(7) Uani 0.40 1 d P A 2
H25B H -0.1599 0.0616 0.3551 0.043 Uiso 0.40 1 calc PR A 2
C26B C 0.023(2) 0.0585(15) 0.3964(18) 0.068(6) Uani 0.40 1 d P A 2
H26B H 0.0502 0.0842 0.4779 0.081 Uiso 0.40 1 calc PR A 2
C27B C 0.095(2) 0.0291(16) 0.344(2) 0.059(7) Uani 0.40 1 d P A 2
H27B H 0.1819 0.0209 0.3775 0.071 Uiso 0.40 1 calc PR A 2
C28B C 0.0173(16) -0.0064(12) 0.2386(17) 0.066(5) Uani 0.40 1 d P A 2
H28B H 0.0409 -0.0413 0.1783 0.079 Uiso 0.40 1 calc PR A 2
C29B C -0.0955(14) 0.0112(12) 0.2294(17) 0.069(5) Uani 0.40 1 d P A 2
H29B H -0.1672 -0.0103 0.1639 0.082 Uiso 0.40 1 calc PR A 2
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
Cr1 C10 1.814(6) . ?
Cr1 C11 1.817(5) . ?
Cr1 C13 2.108(4) . ?
Cr1 C15 2.164(5) . ?
Cr1 C16 2.178(6) . ?
Cr1 C19 2.190(5) . ?
Cr1 C18 2.215(5) . ?
Cr1 C12 2.231(5) . ?
Cr1 C17 2.231(5) . ?
Cr1 C14 2.239(5) . ?
O10 C10 1.168(6) . ?
O11 C11 1.155(6) . ?
C12 C13 1.393(8) . ?
C13 C14 1.397(8) . ?
C15 C19 1.375(8) . ?
C15 C16 1.396(9) . ?
C16 C17 1.391(10) . ?
C17 C18 1.388(10) . ?
C18 C19 1.383(8) . ?
Cr2 C21 1.811(5) . ?
Cr2 C20 1.820(5) . ?
Cr2 C23B 2.069(15) . ?
Cr2 C23A 2.099(8) . ?
Cr2 C22B 2.13(3) . ?
Cr2 C24B 2.15(3) . ?
Cr2 C25A 2.167(9) . ?
Cr2 C29B 2.184(15) . ?
Cr2 C26B 2.184(16) . ?
Cr2 C28B 2.185(16) . ?
Cr2 C27B 2.190(18) . ?
Cr2 C24A 2.20(4) . ?
Cr2 C27A 2.226(8) . ?
Cr2 C22A 2.227(15) . ?
Cr2 C29A 2.230(19) . ?
Cr2 C28A 2.232(8) . ?
Cr2 C26A 2.23(2) . ?
Cr2 C25B 2.24(6) . ?
O20 C20 1.145(6) . ?
O21 C21 1.162(6) . ?
C22A C23A 1.41(2) . ?
C23A C24A 1.47(3) . ?
C22B C23B 1.16(5) . ?
C23B C24B 1.23(4) . ?
C25A C29A 1.462(19) . ?
C25A C26A 1.53(2) . ?
C26A C27A 1.41(3) . ?
C27A C28A 1.389(11) . ?
C28A C29A 1.36(2) . ?
C25B C29B 1.33(6) . ?
C25B C26B 1.35(6) . ?
C26B C27B 1.33(3) . ?
C27B C28B 1.39(3) . ?
C28B C29B 1.37(2) . ?
