#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010172.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_2010172
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1669
_journal_page_last  1671
_publ_section_title
;
Tricarbonyl(\h^6^-pyridine)chromium(0)
;
loop_
_publ_author_name
  'Draper, Sylvia M.'
  'Byrne, Janice J.'
  'Breheny, Ciara J.'
  'Long, Conor'
  'Low, John N.'
_chemical_formula_moiety  'C8 H5 Cr1 N1 O3'
_chemical_formula_sum  'C8 H5 Cr1 N1 O3'
_chemical_formula_weight  215.13
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
  -x,1/2+y,1/2-z
  x,1/2-y,1/2+z
_cell_length_a  10.752(5)
_cell_length_b  7.652(5)
_cell_length_c  11.110(2)
_cell_angle_alpha  90.0
_cell_angle_beta  111.80(5)
_cell_angle_gamma  90.0
_cell_volume  848.7(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.684
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  0.044
_refine_ls_wR_factor_obs  0.061
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
  Cr1 0.24257(5) 0.02605(9) 0.18428(5) 0.0427(6) Uani ? . Cr
  C1 0.3175(4) -0.0975(7) 0.3383(5) 0.070(3) Uani ? . C
  O1 0.3647(3) -0.1745(6) 0.4330(3) 0.111(3) Uani ? . O
  C2 0.1775(4) -0.1785(6) 0.1000(4) 0.058(3) Uani ? . C
  O2 0.1344(3) -0.3074(5) 0.0447(3) 0.089(3) Uani ? . O
  C3 0.0883(5) 0.0442(5) 0.2178(4) 0.052(3) Uani ? . C
  O3 -0.0076(4) 0.0527(5) 0.2408(3) 0.076(2) Uani ? . O
  N11 0.3461(4) 0.2752(5) 0.2494(4) 0.072(3) Uani ? . N
  C11 0.2300(5) 0.3047(6) 0.1449(6) 0.074(4) Uani ? . C
  C12 0.1985(4) 0.2192(6) 0.0255(4) 0.064(3) Uani ? . C
  C13 0.2871(4) 0.1000(6) 0.0121(4) 0.063(3) Uani ? . C
  C14 0.4082(5) 0.0677(6) 0.1161(4) 0.061(3) Uani ? . C
  C15 0.4319(4) 0.1561(6) 0.2304(4) 0.066(3) Uani ? . C
  H14 0.489 -0.016 0.115 0.0760 Uiso ? . H
  H12 0.107 0.254 -0.053 0.0744 Uiso ? . H
  H15 0.515 0.130 0.320 0.0756 Uiso ? . H
  H13 0.264 0.018 -0.073 0.0757 Uiso ? . H
  H11 0.156 0.378 0.168 0.0905 Uiso ? . H
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
_atom_site_aniso_type_symbol
  Cr1 0.0423(8) 0.0498(7) 0.0414(8) 0.0044(2) 0.0218(5) 0.0082(2) Cr
  C1 0.051(3) 0.101(4) 0.066(3) 0.006(3) 0.031(2)  0.018(3) C
  O1 0.093(3) 0.162(4) 0.081(2) 0.028(2) 0.035(2) 0.074(3) O
  C2 0.063(3) 0.053(3) 0.074(3) 0.006(2) 0.042(2) 0.009(2) C
  O2 0.104(3) 0.062(3) 0.118(3) -0.0076(19) 0.060(2) -0.011(2) O
  C3 0.053(3) 0.055(3) 0.050(3) -0.001(2) 0.0205(2) -0.0054(19) C
  O3 0.055(2) 0.109(3) 0.077(2) -0.0008(17) 0.0378(17) -0.0127(18) O
  N11 0.074(3) 0.070(3) 0.078(3) -0.021(2) 0.036(2) -0.015(2) N
  C11 0.078(4) 0.050(3) 0.114(4) 0.010(3) 0.059(3) 0.021(3) C
  C12 0.056(3) 0.070(3) 0.067(3) 0.009(2) 0.023(2) 0.027(3) C
  C13 0.067(3) 0.080(3) 0.050(3) -0.010(3) 0.032(3) 0.011(2) C
  C14 0.060(3) 0.068(3) 0.070(3) 0.004(3) 0.042(3) 0.014(3) C
  C15 0.051(3) 0.083(3) 0.062(3) -0.014(3) 0.021(2) 0.002(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cr1 C1 . . 1.857(5) yes
  Cr1 C2 . . 1.825(5) yes
  Cr1 C3 . . 1.835(5) yes
  Cr1 N11 . . 2.190(4) yes
  Cr1 C11 . . 2.171(5) yes
  Cr1 C12 . . 2.213(4) yes
  Cr1 C13 . . 2.211(4) yes
  Cr1 C14 . . 2.202(4) yes
  Cr1 C15 . . 2.149(4) yes
  C1 O1 . . 1.146(6) yes
  C2 O2 . . 1.164(6) yes
  C3 O3 . . 1.153(6) yes
  N11 C11 . . 1.371(7) yes
  N11 C15 . . 1.368(7) yes
  C11 C12 . . 1.404(8) yes
  C12 C13 . . 1.366(7) yes
  C13 C14 . . 1.405(6) yes
  C14 C15 . . 1.376(7) yes