#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011150.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_2011150
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  780
_journal_page_last  782
_publ_section_title
;
A 4-ethylpyridine complex of molybdenum(III) and its oxidation product
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Modec, Barbara'
  'Bren\<ci\<c, Jurij V.'
  'Goli\<c, Ljubo'
_chemical_formula_moiety  'C14 H18 Cl4 Mo1 N2'
_chemical_formula_sum            'C14 H18 Cl4 Mo N2'
_[local]_cod_chemical_formula_sum_orig 'C14 H18 Cl4 Mo1 N2'
_chemical_formula_structural  'Mo Cl4 (C7H9N))2'
_chemical_formula_iupac  '[Mo Cl4 (C7 H9 N)2]'
_chemical_formula_weight  452.06
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,+y,-z
  -x,-y,-z
  +x,-y,+z
  1/2+x,1/2+y,+z
  1/2-x,1/2+y,-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,+z
_cell_length_a  16.1077(8)
_cell_length_b  7.6691(4)
_cell_length_c  7.1566(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  98.012(4)
_cell_angle_gamma  90.00000
_cell_volume  875.44(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.715
_diffrn_ambient_temperature  293
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_calc_attached_atom
  Mo .50000 .50000 .50000 .0265(3) Uani ? ?
  Cl .55020(5) .28486(12) .31276(13) .0422(6) Uani ? ?
  N .6201(2) .50000 .6875(5) .0306(19) Uani ? ?
  C1 .6944(3) .50000 .6173(7) .038(3) Uani ? ?
  C2 .7701(3) .50000 .7319(7) .036(2) Uani ? ?
  C3 .7738(3) .50000 .9287(7) .033(2) Uani ? ?
  C4 .6972(3) .50000 .9985(7) .043(3) Uani ? ?
  C5 .6223(3) .50000 .8759(7) .040(3) Uani ? ?
  C6 .8580(3) .50000 1.0530(7) .043(3) Uani ? ?
  C7 .8538(3) .50000 1.2652(8) .049(3) Uani ? ?
  H1 .69150 .50000 .46570 .03600 Uiso ? ?
  H2 .82350 .50000 .66820 .03600 Uiso ? ?
  H4 .69370 .50000 1.14440 .04300 Uiso ? ?
  H5 .56420 .50000 .92540 .04100 Uiso ? ?
  H6 .89020 .39770 1.00000 .04400 Uiso ? ?
  H71 .82290 .39680 1.30180 .05200 Uiso ? ?
  H72 .91190 .50000 1.32900 .05200 Uiso ? ?
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
  Mo .0219(3) .0341(3) .0243(3) .00000 .0059(2) .00000
  Cl .0397(5) .0469(6) .0412(6) .0073(4) .0097(4) -.0103(4)
  N .0249(18) .039(2) .028(2) .00000 .0040(15) .00000
  C1 .028(2) .053(3) .032(3) .00000 .008(2) .00000
  C2 .027(2) .053(3) .030(3) .00000 .0059(19) .00000
  C3 .027(2) .037(3) .034(3) .00000 .0023(19) .00000
  C4 .031(3) .066(4) .031(3) .00000 .005(2) .00000
  C5 .033(2) .061(4) .028(3) .00000 .005(2) .00000
  C6 .029(2) .066(4) .031(3) .00000 -.003(2) .00000
  C7 .041(3) .070(4) .032(3) .00000 -.007(2) .00000
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
  Mo Cl . . 2.3396(9) yes
  Mo N . . 2.195(3) yes
  Mo Cl . 2_656 2.3396(9) no
  Mo N . 2_656 2.195(3) no
  Mo Cl . 3_666 2.3396(9) no
  Mo Cl . 4_565 2.3396(9) no
  N C1 . . 1.361(6) no
  N C5 . . 1.344(6) no
  C1 C2 . . 1.372(6) no
  C1 H1 . . 1.079(5) no
  C2 C3 . . 1.401(7) no
  C2 H2 . . 1.028(5) no
  C3 C4 . . 1.394(7) no
  C3 C6 . . 1.515(6) no
  C4 C5 . . 1.389(6) no
  C4 H4 . . 1.054(5) no
  C5 H5 . . 1.046(5) no
  C6 C7 . . 1.529(8) no
  C6 H6 . . 1.041(4) no
  C6 H6 . 4_565 1.041(4) no
  C7 H71 . . .990(3) no
  C7 H72 . . .982(5) no
  C7 H71 . 4_565 .990(3) no
_cod_database_code 2011150