#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008052.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_2008052
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  48
_journal_page_last  50
_publ_section_title
;
Molybdenum--tetracarbonyl complexes with Schiff base ligands
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Mentes, Ayfer'
  'Fawcett, John'
  'Kemmitt, Raymond D. W.'
  'Russell, David R.'
_chemical_formula_moiety  'C17 H12 Mo N2 O4'
_chemical_formula_sum  'C17 H12 Mo N2 O4'
_chemical_formula_iupac  '[Mo (C13 H12 N2) (C O)4]'
_chemical_formula_weight  404.23
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.529(2)
_cell_length_b  11.8790(10)
_cell_length_c  12.661(4)
_cell_angle_alpha  90.00
_cell_angle_beta  96.210(10)
_cell_angle_gamma  90.00
_cell_volume  1723.8(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.558
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.032
_refine_ls_wR_factor_obs  0.077
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_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Mo1 0.06884(2) 0.86724(2) 0.72726(2) 0.04220(10) Uani d . 1 . Mo
  N1 -0.0081(2) 1.0382(2) 0.7398(2) 0.0445(5) Uani d . 1 . N
  N2 0.1628(2) 0.9532(2) 0.8692(2) 0.0415(5) Uani d . 1 . N
  C1 0.1485(3) 0.7217(3) 0.7459(3) 0.0599(9) Uani d . 1 . C
  O1 0.1954(3) 0.6365(2) 0.7619(3) 0.1002(11) Uani d . 1 . O
  C2 -0.0619(3) 0.7907(3) 0.7944(3) 0.0574(8) Uani d . 1 . C
  O2 -0.1362(3) 0.7380(2) 0.8210(3) 0.0905(9) Uani d . 1 . O
  C3 -0.0156(3) 0.8151(3) 0.5949(3) 0.0635(9) Uani d . 1 . C
  O3 -0.0650(3) 0.7862(3) 0.5148(2) 0.1046(11) Uani d . 1 . O
  C4 0.1930(3) 0.9167(3) 0.6325(2) 0.0494(7) Uani d . 1 . C
  O4 0.2571(2) 0.9324(2) 0.5713(2) 0.0727(7) Uani d . 1 . O
  C5 -0.1084(3) 1.0739(3) 0.6649(3) 0.0668(10) Uani d . 1 . C
  H5A -0.1687(3) 1.0181(3) 0.6629(3) 0.100 Uiso d R 1 . H
  H5B -0.0839(3) 1.0825(3) 0.5952(3) 0.100 Uiso d R 1 . H
  H5C -0.1376(3) 1.1445(3) 0.6879(3) 0.100 Uiso d R 1 . H
  C6 0.0341(2) 1.1049(2) 0.8140(2) 0.0410(6) Uani d . 1 . C
  C7 0.1319(2) 1.0617(2) 0.8865(2) 0.0398(6) Uani d . 1 . C
  C8 0.1910(3) 1.1263(3) 0.9657(3) 0.0581(8) Uani d . 1 . C
  H8A 0.1665(3) 1.2023(3) 0.9762(3) 0.070 Uiso d R 1 . H
  C9 0.2832(4) 1.0811(3) 1.0288(3) 0.0757(11) Uani d . 1 . C
  H9A 0.3248(4) 1.1252(3) 1.0842(3) 0.091 Uiso d R 1 . H
  C10 0.3151(3) 0.9719(3) 1.0115(3) 0.0733(11) Uani d . 1 . C
  H10A 0.3800(3) 0.9382(3) 1.0539(3) 0.088 Uiso d R 1 . H
  C11 0.2532(3) 0.9108(3) 0.9317(2) 0.0550(8) Uani d . 1 . C
  H11A 0.2754(3) 0.8343(3) 0.9199(2) 0.066 Uiso d R 1 . H
  C12 -0.0077(3) 1.2218(2) 0.8299(2) 0.0444(7) Uani d . 1 . C
  C13 -0.0666(4) 1.2471(3) 0.9159(3) 0.0794(12) Uani d . 1 . C
  H13A -0.0833(4) 1.1874(3) 0.9632(3) 0.095 Uiso d R 1 . H
  C14 -0.1035(5) 1.3553(4) 0.9333(4) 0.102(2) Uani d . 1 . C
  H14A -0.1435(5) 1.3726(4) 0.9940(4) 0.122 Uiso d R 1 . H
  C15 -0.0783(4) 1.4392(3) 0.8671(4) 0.0854(14) Uani d . 1 . C
  H15A -0.1056(4) 1.5143(3) 0.8780(4) 0.102 Uiso d R 1 . H
  C16 -0.0176(4) 1.4166(3) 0.7829(4) 0.0774(12) Uani d . 1 . C
  H16A 0.0002(4) 1.4777(3) 0.7377(4) 0.093 Uiso d R 1 . H
  C17 0.0180(3) 1.3075(3) 0.7626(3) 0.0582(8) Uani d . 1 . C
  H17A 0.0600(3) 1.2917(3) 0.7028(3) 0.070 Uiso d R 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
  Mo1 0.0472(2) 0.03294(14) 0.0464(2) -0.00501(11) 0.00459(11) -0.00326(10)
  N1 0.0409(13) 0.0407(12) 0.0497(13) -0.0028(10) -0.0054(11) 0.0009(10)
  N2 0.0468(14) 0.0364(11) 0.0403(12) 0.0029(10) 0.0006(10) 0.0017(9)
  C1 0.071(2) 0.043(2) 0.069(2) 0.002(2) 0.026(2) -0.0015(15)
  O1 0.126(3) 0.0510(15) 0.133(3) 0.030(2) 0.056(2) 0.017(2)
  C2 0.069(2) 0.044(2) 0.060(2) -0.006(2) 0.015(2) -0.0060(14)
  O2 0.086(2) 0.085(2) 0.107(2) -0.035(2) 0.037(2) -0.008(2)
  C3 0.071(2) 0.057(2) 0.063(2) -0.024(2) 0.008(2) -0.013(2)
  O3 0.117(3) 0.121(3) 0.072(2) -0.059(2) -0.007(2) -0.031(2)
  C4 0.051(2) 0.049(2) 0.046(2) -0.0083(14) -0.0027(14) 0.0003(13)
  O4 0.064(2) 0.093(2) 0.0607(15) -0.0177(14) 0.0082(13) 0.0095(13)
  C5 0.057(2) 0.060(2) 0.077(2) 0.004(2) -0.024(2) 0.001(2)
  C6 0.0429(15) 0.0336(13) 0.046(2) 0.0008(11) 0.0039(12) 0.0017(11)
  C7 0.0410(15) 0.0374(14) 0.0401(14) 0.0016(11) -0.0003(12) -0.0007(11)
  C8 0.068(2) 0.047(2) 0.055(2) 0.0028(15) -0.010(2) -0.0073(14)
  C9 0.082(3) 0.069(2) 0.067(2) 0.006(2) -0.030(2) -0.017(2)
  C10 0.071(2) 0.074(2) 0.068(2) 0.017(2) -0.026(2) -0.002(2)
  C11 0.059(2) 0.048(2) 0.056(2) 0.012(2) -0.004(2) 0.0009(14)
  C12 0.043(2) 0.0344(14) 0.054(2) 0.0030(12) -0.0014(13) 0.0014(12)
  C13 0.094(3) 0.059(2) 0.092(3) 0.016(2) 0.038(2) 0.007(2)
  C14 0.119(4) 0.076(3) 0.117(4) 0.041(3) 0.038(3) -0.016(3)
  C15 0.080(3) 0.053(2) 0.117(4) 0.022(2) -0.021(3) -0.021(2)
  C16 0.076(3) 0.042(2) 0.106(3) -0.003(2) -0.030(2) 0.019(2)
  C17 0.062(2) 0.046(2) 0.064(2) -0.001(2) -0.004(2) 0.0080(15)
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
  Mo1 C1 . 1.960(3) y
  Mo1 C2 . 2.025(3) y
  Mo1 C3 . 1.946(3) y
  Mo1 C4 . 2.051(3) y
  Mo1 N1 . 2.228(2) y
  Mo1 N2 . 2.241(2) y
  N1 C6 . 1.284(3) ?
  N1 C5 . 1.476(4) ?
  N2 C11 . 1.337(4) ?
  N2 C7 . 1.362(3) ?
  C1 O1 . 1.155(4) ?
  C2 O2 . 1.141(4) ?
  C3 O3 . 1.160(4) ?
  C4 O4 . 1.142(4) ?
  C6 C7 . 1.467(4) ?
  C6 C12 . 1.492(4) ?
  C7 C8 . 1.383(4) ?
  C8 C9 . 1.368(5) ?
  C9 C10 . 1.374(5) ?
  C10 C11 . 1.378(5) ?
  C12 C13 . 1.378(5) ?
  C12 C17 . 1.379(4) ?
  C13 C14 . 1.380(5) ?
  C14 C15 . 1.354(7) ?
  C15 C16 . 1.364(6) ?
  C16 C17 . 1.391(5) ?