#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202319.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_2202319
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m510
_journal_page_last  m511
_publ_section_title
;
Low temperature redetermination of the structure of [Ni(CO)(\h^5^-C~5~H~5~)]~2~
;
loop_
_publ_author_name
  'Evans, Cameron'
  'Farrugia, Louis'
_chemical_formula_moiety  'C12 H10 Ni2 O2'
_chemical_formula_sum  'C12 H10 Ni2 O2'
_chemical_formula_weight  303.62
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.74980(10)
_cell_length_b  10.87520(10)
_cell_length_c  13.4942(2)
_cell_angle_alpha  76.7760(10)
_cell_angle_beta  81.1120(10)
_cell_angle_gamma  78.4490(10)
_cell_volume  1077.65(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  115(2)
_exptl_crystal_density_diffrn  1.871
_diffrn_ambient_temperature  115(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1 0.22846(2) 0.276719(17) 0.470339(13) 0.01510(5) Uani d P 0.9893(6) A 1
  Ni
  Ni2 0.40518(2) 0.403569(17) 0.345001(14) 0.01549(5) Uani d P 0.9893(6) A 1
  Ni
  O1 0.60220(15) 0.19174(12) 0.47306(10) 0.0311(3) Uani d . 1 A 1 O
  O2 0.07454(16) 0.38667(13) 0.28323(9) 0.0298(3) Uani d . 1 A 1 O
  C1 0.47518(19) 0.25718(14) 0.44374(12) 0.0206(3) Uani d . 1 A 1 C
  C2 0.18366(19) 0.36542(14) 0.33737(11) 0.0195(3) Uani d . 1 A 1 C
  C11 -0.0354(2) 0.29308(17) 0.54332(12) 0.0263(3) Uani d . 1 A 1 C
  H11 -0.1305 0.356 0.5172 0.032 Uiso calc R 1 A 1 H
  C12 0.0722(2) 0.30539(15) 0.61484(12) 0.0235(3) Uani d . 1 A 1 C
  H12 0.0596 0.3759 0.6474 0.028 Uiso calc R 1 A 1 H
  C13 0.2022(2) 0.19308(15) 0.62888(11) 0.0228(3) Uani d . 1 A 1 C
  H13 0.2961 0.177 0.6703 0.027 Uiso calc R 1 A 1 H
  C14 0.1690(2) 0.10783(16) 0.57036(12) 0.0253(3) Uani d . 1 A 1 C
  H14 0.234 0.0244 0.5681 0.03 Uiso calc R 1 A 1 H
  C15 0.0229(2) 0.16948(18) 0.51673(13) 0.0286(3) Uani d . 1 A 1 C
  H15 -0.0278 0.1356 0.4713 0.034 Uiso calc R 1 A 1 H
  C21 0.6220(2) 0.50014(17) 0.33382(14) 0.0298(4) Uani d . 1 A 1 C
  H21 0.7019 0.481 0.3842 0.036 Uiso calc R 1 A 1 H
  C22 0.4677(2) 0.59468(15) 0.32982(13) 0.0255(3) Uani d . 1 A 1 C
  H22 0.4281 0.6529 0.3747 0.031 Uiso calc R 1 A 1 H
  C23 0.3834(2) 0.58662(15) 0.24689(12) 0.0241(3) Uani d . 1 A 1 C
  H23 0.2734 0.6362 0.2281 0.029 Uiso calc R 1 A 1 H
  C24 0.4904(2) 0.49164(16) 0.19554(13) 0.0280(3) Uani d . 1 A 1 C
  H24 0.466 0.469 0.1358 0.034 Uiso calc R 1 A 1 H
  C25 0.6380(2) 0.43782(17) 0.24927(15) 0.0314(4) Uani d . 1 A 1 C
  H25 0.7315 0.3721 0.2326 0.038 Uiso calc R 1 A 1 H
  Ni3 0.27696(2) 0.106655(17) 0.154043(14) 0.01574(5) Uani d P 0.9893(6) A 1
  Ni
  Ni4 0.08613(2) 0.231899(18) 0.034791(14) 0.01724(5) Uani d P 0.9893(6) A 1
  Ni
  O3 0.41294(16) 0.32257(12) 0.02415(10) 0.0314(3) Uani d . 1 A 1 O
  O4 -0.09044(16) 0.13918(14) 0.23367(10) 0.0365(3) Uani d . 1 A 1 O
  C3 0.3095(2) 0.25505(14) 0.05641(11) 0.0203(3) Uani d . 1 A 1 C
  C4 0.0303(2) 0.15367(15) 0.17137(12) 0.0230(3) Uani d . 1 A 1 C
  C31 0.5362(2) -0.00498(16) 0.14873(13) 0.0267(3) Uani d . 1 A 1 C
  H31 0.6244 0.0058 0.0916 0.032 Uiso calc R 1 A 1 H
  C32 0.5029(2) 0.06396(16) 0.23048(15) 0.0322(4) Uani d . 1 A 1 C
  H32 0.566 0.1273 0.2377 0.039 Uiso calc R 1 A 1 H
  C33 0.3605(3) 0.02107(17) 0.29782(13) 0.0311(4) Uani d . 1 A 1 C
  H33 0.3109 0.0493 0.3594 0.037 Uiso calc R 1 A 1 H
  C34 0.3030(2) -0.07296(15) 0.25739(12) 0.0257(3) Uani d . 1 A 1 C
  H34 0.2057 -0.1156 0.2861 0.031 Uiso calc R 1 A 1 H
  C35 0.4162(2) -0.09125(14) 0.16744(12) 0.0235(3) Uani d . 1 A 1 C
  H35 0.412 -0.1511 0.1268 0.028 Uiso calc R 1 A 1 H
  C41 0.0077(2) 0.38819(16) -0.08238(12) 0.0261(3) Uani d . 1 A 1 C
  H41 0.0409 0.4699 -0.0918 0.031 Uiso calc R 1 A 1 H
  C42 -0.1419(2) 0.34940(19) -0.02176(13) 0.0316(4) Uani d . 1 A 1 C
  H42 -0.2292 0.3996 0.017 0.038 Uiso calc R 1 A 1 H
  C43 -0.1397(2) 0.2193(2) -0.02877(15) 0.0379(4) Uani d . 1 A 1 C
  H43 -0.2236 0.167 0.0067 0.045 Uiso calc R 1 A 1 H
  C44 0.0096(3) 0.18205(18) -0.09793(15) 0.0362(4) Uani d . 1 A 1 C
  H44 0.0402 0.1025 -0.1196 0.043 Uiso calc R 1 A 1 H
  C45 0.1028(2) 0.28468(18) -0.12799(12) 0.0282(3) Uani d . 1 A 1 C
  H45 0.2114 0.2853 -0.1716 0.034 Uiso calc R 1 A 1 H
  Ni1A 0.365(2) 0.0565(16) 0.6844(13) 0.015(4) Uiso d P 0.0107(6) A 2 Ni
  Ni2A 0.183(2) 0.174(2) 0.5624(15) 0.019(4) Uiso d P 0.0107(6) A 2 Ni
  Ni3A 0.865(2) 0.6841(17) 0.0648(13) 0.016(4) Uiso d P 0.0107(6) A 2 Ni
  Ni4A 0.687(2) 0.5609(16) 0.1891(12) 0.014(4) Uiso d P 0.0107(6) A 2 Ni
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ni1 0.01393(9) 0.01538(9) 0.01476(9) -0.00276(6) -0.00137(6) -0.00058(6)
  Ni2 0.01394(9) 0.01544(9) 0.01568(9) -0.00304(6) -0.00117(6) -0.00022(6)
  O1 0.0190(5) 0.0299(6) 0.0369(7) 0.0010(4) -0.0059(5) 0.0058(5)
  O2 0.0258(6) 0.0370(7) 0.0259(6) -0.0102(5) -0.0106(5) 0.0043(5)
  C1 0.0180(6) 0.0195(6) 0.0223(7) -0.0032(5) -0.0015(5) -0.0010(5)
  C2 0.0186(6) 0.0206(6) 0.0187(6) -0.0052(5) -0.0021(5) -0.0008(5)
  C11 0.0156(6) 0.0338(8) 0.0233(7) -0.0028(6) 0.0015(5) 0.0029(6)
  C12 0.0247(7) 0.0230(7) 0.0194(7) -0.0018(6) 0.0032(5) -0.0033(5)
  C13 0.0245(7) 0.0250(7) 0.0155(6) -0.0022(6) -0.0020(5) 0.0006(5)
  C14 0.0308(8) 0.0178(7) 0.0232(7) -0.0068(6) 0.0050(6) 0.0009(6)
  C15 0.0265(8) 0.0363(9) 0.0262(8) -0.0191(7) 0.0020(6) -0.0042(7)
  C21 0.0231(7) 0.0316(8) 0.0332(8) -0.0137(6) -0.0083(6) 0.0075(7)
  C22 0.0304(8) 0.0206(7) 0.0265(7) -0.0106(6) 0.0002(6) -0.0036(6)
  C23 0.0235(7) 0.0194(7) 0.0260(7) -0.0058(5) -0.0039(6) 0.0046(6)
  C24 0.0355(8) 0.0274(8) 0.0201(7) -0.0122(7) 0.0032(6) -0.0013(6)
  C25 0.0206(7) 0.0248(8) 0.0410(9) -0.0043(6) 0.0110(7) -0.0002(7)
  Ni3 0.01522(9) 0.01507(9) 0.01543(9) -0.00127(6) -0.00317(6) -0.00030(6)
  Ni4 0.01623(9) 0.01686(9) 0.01767(9) -0.00220(7) -0.00520(7) 0.00006(7)
  O3 0.0285(6) 0.0321(6) 0.0325(6) -0.0144(5) -0.0092(5) 0.0075(5)
  O4 0.0211(6) 0.0423(7) 0.0340(7) -0.0008(5) 0.0045(5) 0.0077(6)
  C3 0.0197(6) 0.0207(7) 0.0195(6) -0.0037(5) -0.0054(5) 0.0002(5)
  C4 0.0195(6) 0.0216(7) 0.0243(7) -0.0007(5) -0.0037(5) 0.0011(5)
  C31 0.0176(6) 0.0238(7) 0.0319(8) 0.0007(5) -0.0011(6) 0.0031(6)
  C32 0.0315(8) 0.0234(8) 0.0444(10) -0.0011(6) -0.0241(8) -0.0026(7)
  C33 0.0433(10) 0.0270(8) 0.0185(7) 0.0100(7) -0.0117(7) -0.0040(6)
  C34 0.0256(7) 0.0205(7) 0.0238(7) -0.0005(6) -0.0002(6) 0.0054(6)
  C35 0.0275(7) 0.0167(6) 0.0240(7) 0.0011(5) -0.0054(6) -0.0025(5)
  C41 0.0340(8) 0.0224(7) 0.0211(7) -0.0021(6) -0.0122(6) 0.0008(6)
  C42 0.0236(7) 0.0421(10) 0.0232(7) 0.0079(7) -0.0084(6) -0.0028(7)
  C43 0.0302(9) 0.0455(11) 0.0382(10) -0.0182(8) -0.0198(8) 0.0115(8)
  C44 0.0477(11) 0.0265(8) 0.0407(10) 0.0003(7) -0.0273(8) -0.0107(7)
  C45 0.0277(8) 0.0385(9) 0.0176(7) -0.0006(7) -0.0072(6) -0.0053(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni1 C1 . 1.8681(15) ?
  Ni1 C2 . 1.8807(15) ?
  Ni1 C15 . 2.0956(15) ?
  Ni1 C14 . 2.1023(16) ?
  Ni1 C13 . 2.1202(15) ?
  Ni1 C11 . 2.1205(15) ?
  Ni1 C12 . 2.1825(15) ?
  Ni1 Ni2 . 2.3691(3) ?
  Ni2 C2 . 1.8679(15) ?
  Ni2 C1 . 1.8738(15) ?
  Ni2 C24 . 2.0925(16) ?
  Ni2 C25 . 2.0957(16) ?
  Ni2 C23 . 2.1149(15) ?
  Ni2 C21 . 2.1224(16) ?
  Ni2 C22 . 2.1848(15) ?
  O1 C1 . 1.1589(19) ?
  O2 C2 . 1.1566(18) ?
  C11 C12 . 1.413(2) ?
  C11 C15 . 1.438(3) ?
  C11 H11 . 0.95 ?
  C12 C13 . 1.416(2) ?
  C12 H12 . 0.95 ?
  C13 C14 . 1.429(2) ?
  C13 H13 . 0.95 ?
  C14 C15 . 1.408(2) ?
  C14 H14 . 0.95 ?
  C15 H15 . 0.95 ?
  C21 C22 . 1.411(2) ?
  C21 C25 . 1.433(3) ?
  C21 H21 . 0.95 ?
  C22 C23 . 1.407(2) ?
  C22 H22 . 0.95 ?
  C23 C24 . 1.429(2) ?
  C23 H23 . 0.95 ?
  C24 C25 . 1.404(3) ?
  C24 H24 . 0.95 ?
  C25 H25 . 0.95 ?
  Ni3 C3 . 1.8685(15) ?
  Ni3 C4 . 1.8696(15) ?
  Ni3 C32 . 2.0879(16) ?
  Ni3 C33 . 2.0905(16) ?
  Ni3 C34 . 2.1176(15) ?
  Ni3 C31 . 2.1295(15) ?
  Ni3 C35 . 2.1867(15) ?
  Ni3 Ni4 . 2.3575(3) ?
  Ni4 C4 . 1.8685(16) ?
  Ni4 C3 . 1.8733(15) ?
  Ni4 C42 . 2.0989(16) ?
  Ni4 C41 . 2.1006(15) ?
  Ni4 C43 . 2.1049(17) ?
  Ni4 C45 . 2.1299(16) ?
  Ni4 C44 . 2.1806(17) ?
  O3 C3 . 1.1632(19) ?
  O4 C4 . 1.1672(19) ?
  C31 C35 . 1.406(2) ?
  C31 C32 . 1.435(3) ?
  C31 H31 . 0.95 ?
  C32 C33 . 1.401(3) ?
  C32 H32 . 0.95 ?
  C33 C34 . 1.433(3) ?
  C33 H33 . 0.95 ?
  C34 C35 . 1.412(2) ?
  C34 H34 . 0.95 ?
  C35 H35 . 0.95 ?
  C41 C42 . 1.391(2) ?
  C41 C45 . 1.426(2) ?
  C41 H41 . 0.95 ?
  C42 C43 . 1.436(3) ?
  C42 H42 . 0.95 ?
  C43 C44 . 1.423(3) ?
  C43 H43 . 0.95 ?
  C44 C45 . 1.399(3) ?
  C44 H44 . 0.95 ?
  C45 H45 . 0.95 ?
  Ni1A Ni2A . 2.32(2) ?
  Ni3A Ni4A . 2.34(2) ?