data_2008051
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  48
_journal_page_last  50
_publ_section_title
;
Molybdenum--tetracarbonyl complexes with Schiff base ligands
;
loop_
_publ_author_name
  'Mentes, Ayfer'
  'Fawcett, John'
  'Kemmitt, Raymond D. W.'
  'Russell, David R.'
_chemical_formula_moiety  'C12 H10 Mo N2 O4'
_chemical_formula_sum  'C12 H10 Mo N2 O4'
_chemical_formula_iupac  '[Mo (C8 H10 N2) (C O)4]'
_chemical_formula_weight  342.16
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.951(2)
_cell_length_b  12.802(2)
_cell_length_c  12.879(2)
_cell_angle_alpha  107.620(10)
_cell_angle_beta  104.610(10)
_cell_angle_gamma  90.310(10)
_cell_volume  1355.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.676
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.033
_refine_ls_wR_factor_obs  0.079
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 0.44972(4) 0.19218(3) 0.25296(3) 0.04745(12) Uani d . 1 . Mo
  N1 0.6221(4) 0.0760(3) 0.2965(3) 0.0493(8) Uani d . 1 . N
  N2 0.6882(4) 0.2783(3) 0.3048(2) 0.0475(8) Uani d . 1 . N
  C1 0.3319(6) 0.3100(4) 0.2149(4) 0.0656(12) Uani d . 1 . C
  O1 0.2669(5) 0.3797(3) 0.1903(4) 0.1011(13) Uani d . 1 . O
  C2 0.4229(5) 0.1241(3) 0.0854(4) 0.0500(10) Uani d . 1 . C
  O2 0.3851(4) 0.0850(3) -0.0104(3) 0.0725(9) Uani d . 1 . O
  C3 0.2553(5) 0.1041(4) 0.2191(4) 0.0629(12) Uani d . 1 . C
  O3 0.1404(4) 0.0513(3) 0.1983(4) 0.0999(13) Uani d . 1 . O
  C4 0.4225(5) 0.2543(5) 0.4132(4) 0.079(2) Uani d . 1 . C
  O4 0.3877(5) 0.2868(5) 0.4949(3) 0.138(2) Uani d . 1 . O
  C5 0.7678(5) 0.1076(4) 0.3303(3) 0.0499(10) Uani d . 1 . C
  C6 0.8935(6) 0.0385(4) 0.3647(4) 0.0713(13) Uani d . 1 . C
  H6A 0.8485(6) -0.0331(4) 0.3555(4) 0.107 Uiso calc R 1 . H
  H6B 0.9486(6) 0.0729(4) 0.4425(4) 0.107 Uiso calc R 1 . H
  H6C 0.9638(6) 0.0313(4) 0.3182(4) 0.107 Uiso calc R 1 . H
  C7 0.5721(6) -0.0379(4) 0.2842(4) 0.0683(13) Uani d . 1 . C
  H7A 0.4611(6) -0.0492(4) 0.2585(4) 0.102 Uiso calc R 1 . H
  H7B 0.6065(6) -0.0506(4) 0.3559(4) 0.102 Uiso calc R 1 . H
  H7C 0.6161(6) -0.0880(4) 0.2302(4) 0.102 Uiso calc R 1 . H
  C8 0.8084(5) 0.2213(4) 0.3371(3) 0.0475(10) Uani d . 1 . C
  C9 0.9611(5) 0.2690(4) 0.3733(4) 0.0615(12) Uani d . 1 . C
  H9A 1.0427(5) 0.2291(4) 0.3956(4) 0.074 Uiso calc R 1 . H
  C10 0.9890(6) 0.3728(5) 0.3756(4) 0.0721(14) Uani d . 1 . C
  H10A 1.0903(6) 0.4046(5) 0.3981(4) 0.087 Uiso calc R 1 . H
  C11 0.8680(7) 0.4318(4) 0.3447(4) 0.0729(14) Uani d . 1 . C
  H11A 0.8863(7) 0.5041(4) 0.3469(4) 0.088 Uiso calc R 1 . H
  C12 0.7177(6) 0.3824(4) 0.3101(4) 0.0599(11) Uani d . 1 . C
  H12A 0.6354(6) 0.4228(4) 0.2900(4) 0.072 Uiso calc R 1 . H
  Mo2 0.14054(4) 0.70111(3) 0.25407(3) 0.04484(12) Uani d . 1 . Mo
  N1A 0.0827(4) 0.7682(3) 0.1090(3) 0.0505(8) Uani d . 1 . N
  N2A 0.3336(4) 0.6748(3) 0.1703(3) 0.0494(8) Uani d . 1 . N
  C1A 0.2207(5) 0.6285(4) 0.3681(4) 0.0548(11) Uani d . 1 . C
  O1A 0.2681(4) 0.5830(3) 0.4326(3) 0.0791(10) Uani d . 1 . O
  C2A 0.2473(6) 0.8465(4) 0.3670(4) 0.0630(12) Uani d . 1 . C
  O2A 0.2987(5) 0.9265(3) 0.4352(3) 0.1035(14) Uani d . 1 . O
  C3A -0.0346(5) 0.7356(4) 0.3187(3) 0.0567(11) Uani d . 1 . C
  O3A -0.1367(4) 0.7571(3) 0.3597(3) 0.0836(10) Uani d . 1 . O
  C4A 0.0154(5) 0.5566(4) 0.1557(3) 0.0532(10) Uani d . 1 . C
  O4A -0.0641(4) 0.4782(3) 0.1077(3) 0.0823(10) Uani d . 1 . O
  C5A 0.1758(6) 0.7617(3) 0.0471(3) 0.0551(11) Uani d . 1 . C
  C6A 0.1482(7) 0.8038(4) -0.0523(4) 0.082(2) Uani d . 1 . C
  H6AA 0.0512(7) 0.8362(4) -0.0612(4) 0.124 Uiso calc R 1 . H
  H6AB 0.1452(7) 0.7440(4) -0.1194(4) 0.124 Uiso calc R 1 . H
  H6AC 0.2305(7) 0.8582(4) -0.0399(4) 0.124 Uiso calc R 1 . H
  C7A -0.0651(6) 0.8158(4) 0.0804(4) 0.0691(13) Uani d . 1 . C
  H7AA -0.1221(6) 0.8151(4) 0.1341(4) 0.104 Uiso calc R 1 . H
  H7AB -0.1245(6) 0.7732(4) 0.0060(4) 0.104 Uiso calc R 1 . H
  H7AC -0.0453(6) 0.8902(4) 0.0822(4) 0.104 Uiso calc R 1 . H
  C8A 0.3177(5) 0.7082(3) 0.0782(3) 0.0533(11) Uani d . 1 . C
  C9A 0.4307(6) 0.6904(4) 0.0189(4) 0.0688(13) Uani d . 1 . C
  H9AA 0.4178(6) 0.7120(4) -0.0454(4) 0.083 Uiso calc R 1 . H
  C10A 0.5587(6) 0.6420(4) 0.0546(5) 0.078(2) Uani d . 1 . C
  H10B 0.6343(6) 0.6303(4) 0.0153(5) 0.093 Uiso calc R 1 . H
  C11A 0.5763(6) 0.6104(4) 0.1485(5) 0.0761(14) Uani d . 1 . C
  H11B 0.6643(6) 0.5776(4) 0.1746(5) 0.091 Uiso calc R 1 . H
  C12A 0.4613(6) 0.6280(4) 0.2043(4) 0.0647(12) Uani d . 1 . C
  H12C 0.4737(6) 0.6062(4) 0.2684(4) 0.078 Uiso calc 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 0.0404(2) 0.0598(2) 0.0389(2) -0.0032(2) 0.0115(2) 0.0102(2)
  N1 0.053(2) 0.058(2) 0.038(2) -0.004(2) 0.015(2) 0.015(2)
  N2 0.051(2) 0.054(2) 0.036(2) -0.007(2) 0.013(2) 0.0107(15)
  C1 0.056(3) 0.072(3) 0.055(3) 0.005(3) 0.013(2) 0.003(2)
  O1 0.095(3) 0.087(3) 0.105(3) 0.040(2) 0.012(2) 0.020(2)
  C2 0.047(2) 0.053(2) 0.052(3) 0.008(2) 0.016(2) 0.017(2)
  O2 0.082(2) 0.083(2) 0.044(2) 0.020(2) 0.013(2) 0.012(2)
  C3 0.053(3) 0.075(3) 0.056(3) -0.006(2) 0.019(2) 0.012(2)
  O3 0.062(2) 0.119(3) 0.110(3) -0.034(2) 0.023(2) 0.023(2)
  C4 0.047(3) 0.126(5) 0.053(3) -0.007(3) 0.014(2) 0.010(3)
  O4 0.089(3) 0.242(6) 0.057(2) -0.011(3) 0.036(2) -0.003(3)
  C5 0.051(3) 0.066(3) 0.034(2) 0.003(2) 0.017(2) 0.014(2)
  C6 0.060(3) 0.090(4) 0.068(3) 0.023(3) 0.022(2) 0.025(3)
  C7 0.076(3) 0.066(3) 0.061(3) -0.008(3) 0.016(3) 0.020(2)
  C8 0.040(2) 0.068(3) 0.032(2) -0.001(2) 0.011(2) 0.011(2)
  C9 0.050(3) 0.079(3) 0.053(3) -0.006(2) 0.013(2) 0.017(2)
  C10 0.059(3) 0.089(4) 0.062(3) -0.019(3) 0.011(2) 0.018(3)
  C11 0.090(4) 0.067(3) 0.062(3) -0.022(3) 0.020(3) 0.021(2)
  C12 0.064(3) 0.064(3) 0.048(2) -0.005(2) 0.011(2) 0.017(2)
  Mo2 0.0483(2) 0.0490(2) 0.0335(2) -0.0079(2) 0.0123(2) 0.00673(15)
  N1A 0.059(2) 0.046(2) 0.037(2) -0.010(2) 0.006(2) 0.0047(14)
  N2A 0.049(2) 0.056(2) 0.038(2) -0.008(2) 0.012(2) 0.0072(15)
  C1A 0.057(3) 0.059(3) 0.043(2) -0.009(2) 0.013(2) 0.007(2)
  O1A 0.097(3) 0.088(2) 0.055(2) -0.007(2) 0.009(2) 0.035(2)
  C2A 0.072(3) 0.067(3) 0.044(2) -0.018(2) 0.024(2) 0.002(2)
  O2A 0.126(3) 0.091(3) 0.064(2) -0.050(3) 0.029(2) -0.020(2)
  C3A 0.059(3) 0.060(3) 0.044(2) -0.011(2) 0.014(2) 0.008(2)
  O3A 0.069(2) 0.101(3) 0.082(2) 0.004(2) 0.041(2) 0.014(2)
  C4A 0.059(3) 0.057(3) 0.043(2) -0.005(2) 0.017(2) 0.012(2)
  O4A 0.087(3) 0.065(2) 0.075(2) -0.026(2) 0.015(2) 0.000(2)
  C5A 0.074(3) 0.047(2) 0.038(2) -0.014(2) 0.014(2) 0.004(2)
  C6A 0.111(5) 0.090(4) 0.055(3) -0.005(3) 0.025(3) 0.032(3)
  C7A 0.069(3) 0.073(3) 0.059(3) 0.003(3) 0.004(2) 0.022(2)
  C8A 0.062(3) 0.050(2) 0.041(2) -0.020(2) 0.018(2) 0.001(2)
  C9A 0.081(4) 0.067(3) 0.055(3) -0.015(3) 0.030(3) 0.006(2)
  C10A 0.067(3) 0.084(4) 0.080(4) -0.013(3) 0.040(3) 0.007(3)
  C11A 0.057(3) 0.086(4) 0.079(4) 0.001(3) 0.023(3) 0.013(3)
  C12A 0.058(3) 0.074(3) 0.057(3) 0.001(2) 0.015(2) 0.014(2)
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 . 1.958(6) y
  Mo1 C2 . 2.018(4) y
  Mo1 C3 . 1.947(5) y
  Mo1 C4 . 2.052(5) y
  Mo1 N1 . 2.236(3) y
  Mo1 N2 . 2.242(3) y
  N1 C5 . 1.287(5) ?
  N1 C7 . 1.472(5) ?
  N2 C12 . 1.335(5) ?
  N2 C8 . 1.353(5) ?
  C1 O1 . 1.148(6) ?
  C2 O2 . 1.141(5) ?
  C3 O3 . 1.154(5) ?
  C4 O4 . 1.131(6) ?
  C5 C8 . 1.470(6) ?
  C5 C6 . 1.497(6) ?
  C8 C9 . 1.398(6) ?
  C9 C10 . 1.340(6) ?
  C10 C11 . 1.370(7) ?
  C11 C12 . 1.388(6) ?
  Mo2 C1A . 1.959(5) y
  Mo2 C2A . 2.033(4) y
  Mo2 C3A . 1.947(5) y
  Mo2 C4A . 2.031(4) y
  Mo2 N1A . 2.233(3) y
  Mo2 N2A . 2.234(3) y
  N1A C5A . 1.278(5) ?
  N1A C7A . 1.468(6) ?
  N2A C12A . 1.331(6) ?
  N2A C8A . 1.355(5) ?
  C1A O1A . 1.152(5) ?
  C2A O2A . 1.131(5) ?
  C3A O3A . 1.161(5) ?
  C4A O4A . 1.136(5) ?
  C5A C8A . 1.471(6) ?
  C5A C6A . 1.500(6) ?
  C8A C9A . 1.394(6) ?
  C9A C10A . 1.351(7) ?
  C10A C11A . 1.360(7) ?
  C11A C12A . 1.380(7) ?