data_2011876
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  385
_journal_page_last  387
_publ_section_title
;
Pentacarbonyl(4-phenylpyridine)tungsten(0) and
pentacarbonyl(2-phenylpyridine)chromium(0)
;
loop_
_publ_author_name
  'Creaven, Bernadette S.'
  'Howie, R. Alan' .
  'Long, Conor' .
_chemical_formula_moiety  'C16 H9 N O5 W'
_chemical_formula_sum  'C16 H9 N O5 W'
_chemical_formula_iupac  '[W (C O)5 (C11 H9 N)]'
_chemical_formula_weight  479.09
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x, y, -z+1/2'
  'x, -y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x, y, -z-1/2'
  'x, -y, z-1/2'
  '-x, y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, y+1/2, -z-1/2'
  'x+1/2, -y+1/2, z-1/2'
  '-x+1/2, y+1/2, z'
_cell_length_a  12.538(4)
_cell_length_b  16.239(6)
_cell_length_c  7.866(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1601.6(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.987
_diffrn_ambient_temperature  298(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
  W 1/2  -.35738(2) 1/4  .04522(13) Uani d S 1 . . W
  C1 1/2  -.4778(6) 1/4  .062(2) Uani d S 1 . . C
  O1 1/2  -.5492(4) 1/4  .090(3) Uani d S 1 . . O
  C2 0.3847(4)  -.3608(3) 0.4323(7)  .0590(10) Uani d . 1 . . C
  O2 0.3193(3)  -.3664(3) 0.5311(6)  .0934(13) Uani d . 1 . . O
  N 1/2  -.2174(5) 1/4  .0487(15) Uani d S 1 . . N
  C3 0.5890(6)  -.1728(5) 1/4  .096(4) Uani d S 1 . . C
  H3 0.6538  -.2006 1/4  .115 Uiso calc SR 1 . . H
  C4 0.5908(6)  -.0893(4) 1/4  .096(3) Uani d S 1 . . C
  H4 0.6562  -.0623 1/4  .115 Uiso calc SR 1 . . H
  C5 1/2  -.0445(5) 1/4  .0472(18) Uani d S 1 . . C
  C6 1/2  .0474(5) 1/4  .0499(19) Uani d S 1 . . C
  C7 0.4091(7)  .0907(5) 1/4  .117(5) Uani d S 1 . . C
  H7 0.3443  .0628 1/4  .140 Uiso calc SR 1 . . H
  C8 0.4094(9)  .1774(6) 1/4  .134(5) Uani d S 1 . . C
  H8 0.3451  .2059 1/4  .161 Uiso calc SR 1 . . H
  C9 1/2  .2185(8) 1/4  .070(3) Uani d S 1 . . C
  H9 1/2  .2758 1/4  .084 Uiso calc SR 1 . . 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
  W  .03341(17)  .05072(19)  .0515(2) 0 0 0
  C1  .060(6)  .062(6)  .063(6) 0 0 0
  O1  .110(7)  .056(4)  .105(6) 0 0 0
  C2  .042(2)  .071(2)  .064(3)  .000(2)  -.002(2)  .003(2)
  O2  .055(2)  .144(4)  .082(3)  -.006(2)  .021(2)  .002(3)
  N  .034(3)  .049(3)  .062(4) 0 0 0
  C3  .033(3)  .055(3)  .201(11)  .004(3) 0 0
  C4  .034(3)  .057(4)  .196(11)  -.006(3) 0 0
  C5  .038(4)  .052(4)  .052(5) 0 0 0
  C6  .055(5)  .048(4)  .046(4) 0 0 0
  C7  .044(4)  .060(4)  .247(15)  -.001(3) 0 0
  C8  .073(6)  .054(4)  .275(17)  .011(4) 0 0
  C9  .068(7)  .058(5)  .085(7) 0 0 0
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
  W C1 . 1.955(10) yes
  W C2 . 2.037(5) yes
  W C2 12_655 2.037(5) ?
  W C2 10_556 2.037(5) ?
  W C2 3_655 2.037(5) ?
  W N . 2.273(8) yes
  C1 O1 . 1.161(12) ?
  C2 O2 . 1.134(6) ?
  N C3 . 1.330(9) ?
  N C3 3_655 1.330(9) ?
  C3 C4 . 1.356(12) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.352(8) ?
  C4 H4 .  .9300 ?
  C5 C4 3_655 1.352(8) ?
  C5 C6 . 1.492(10) ?
  C6 C7 3_655 1.338(9) ?
  C6 C7 . 1.338(9) ?
  C7 C8 . 1.408(13) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.318(12) ?
  C8 H8 .  .9300 ?
  C9 C8 3_655 1.318(12) ?
  C9 H9 .  .9300 ?