data_2200197
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m70
_journal_page_last  m71
_publ_section_title
;
Tetrakis[\m-N,N'-bis(4-bromophenyl)formamidinato-N:N']dimolybdenum(II)
;
loop_
_publ_author_name
  'Matthew A. Lynn'
  'Hugh D. Selby'
  'Michael D. Carducci'
  'Michael A. Bruck'
  'Carina Grittini'
  'Dennis L. Lichtenberger'
_chemical_name_common  'tetrakis-((4-Br-Ph)form) dimolybdenum(II)'
_chemical_formula_moiety  'C52 H36 Br8 Mo2 N8'
_chemical_formula_sum  'C52 H36 Br8 Mo2 N8'
_chemical_formula_structural  '(C13 H9 Br2 N2)4 Mo2'
_chemical_formula_analytical  'C52 H36 Br8 Mo2 N8'
_chemical_formula_iupac  '[Mo2 (C13 H9 Br2 N2)4]'
_chemical_formula_weight  1604.05
_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  10.437(2)
_cell_length_b  11.610(2)
_cell_length_c  12.801(3)
_cell_angle_alpha  107.00(3)
_cell_angle_beta  92.56(3)
_cell_angle_gamma  113.31(3)
_cell_volume  1339.4(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.989
_diffrn_ambient_temperature  296(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
  Mo1  .41030(8)  .44048(8)  .43772(7)  .0328(2) Uani d . 1 . . Mo
  N1  .5175(7)  .4954(7)  .3112(6)  .038(2) Uani d . 1 . . N
  N3  .7173(7)  .6314(7)  .4452(6)  .037(2) Uani d . 1 . . N
  N4  .3508(7)  .6044(7)  .4617(6)  .042(2) Uani d . 1 . . N
  Br3 1.34044(11) 1.02096(11)  .55244(11)  .0712(4) Uani d . 1 . . Br
  Br4  -.06996(12)  .60134(13)  .11544(10)  .0733(4) Uani d . 1 . . Br
  Br1'  .3185(15)  .1719(17)  -.1768(13)  .1051(10) Uani d P  .172(4) . . Br
  Br1  .2441(3)  .1352(3)  -.1660(2)  .1051(10) Uani d P  .828 . . Br
  C1  .6517(10)  .5802(9)  .3412(8)  .045(3) Uani d . 1 . . C
  H1  .7020  .6049  .2872  .054 Uiso calc R 1 . . H
  C2  .4298(10)  .7176(9)  .5429(7)  .037(2) Uani d . 1 . . C
  H2  .4074  .7899  .5557  .045 Uiso calc R 1 . . H
  C31  .8595(9)  .7300(9)  .4735(8)  .036(2) Uani d . 1 . . C
  C32  .9203(9)  .8018(8)  .4052(7)  .040(2) Uani d . 1 . . C
  H32A  .8638  .7913  .3418  .048 Uiso calc R 1 . . H
  C34 1.1451(10)  .9051(8)  .5216(9)  .045(3) Uani d . 1 . . C
  C35 1.0869(9)  .8388(8)  .5930(8)  .045(3) Uani d . 1 . . C
  H35A 1.1428  .8529  .6582  .054 Uiso calc R 1 . . H
  C36  .9449(9)  .7511(9)  .5673(8)  .041(3) Uani d . 1 . . C
  H36A  .9065  .7054  .6154  .050 Uiso calc R 1 . . H
  C33 1.0615(11)  .8878(9)  .4283(9)  .055(3) Uani d . 1 . . C
  H33A 1.0999  .9340  .3806  .067 Uiso calc R 1 . . H
  C12  .5428(11)  .3898(10)  .1210(8)  .065(3) Uani d . 1 . . C
  H12A  .6399  .4205  .1434  .078 Uiso calc R 1 . . H
  C11  .4633(11)  .4226(9)  .1962(8)  .044(3) Uani d . 1 . . C
  C15  .2569(12)  .2912(11)  .0518(10)  .068(3) Uani d . 1 . . C
  H15A  .1593  .2570  .0295  .082 Uiso calc R 1 . . H
  C16  .3198(11)  .3738(10)  .1598(8)  .056(3) Uani d . 1 . . C
  H16A  .2639  .3969  .2090  .067 Uiso calc R 1 . . H
  C13  .4795(13)  .3107(11)  .0108(10)  .080(4) Uani d . 1 . . C
  H13A  .5347  .2923  -.0410  .096 Uiso calc R 1 . . H
  C14  .3357(14)  .2606(11)  -.0203(9)  .070(4) Uani d . 1 . . C
  C42  .1081(10)  .5406(9)  .3775(8)  .047(3) Uani d . 1 . . C
  H42A  .0748  .4998  .4295  .056 Uiso calc R 1 . . H
  C41  .2520(9)  .6057(8)  .3811(7)  .035(2) Uani d . 1 . . C
  C43  .0137(11)  .5367(10)  .2955(9)  .052(3) Uani d . 1 . . C
  H43A  -.0832  .4881  .2898  .063 Uiso calc R 1 . . H
  C44  .0605(10)  .6024(9)  .2239(8)  .040(2) Uani d . 1 . . C
  C46  .2967(10)  .6713(9)  .3078(9)  .053(3) Uani d . 1 . . C
  H46A  .3935  .7184  .3115  .063 Uiso calc R 1 . . H
  C45  .2025(11)  .6696(10)  .2287(9)  .060(3) Uani d . 1 . . C
  H45A  .2352  .7140  .1787  .072 Uiso calc R 1 . . H
  N2  .5395(8)  .7277(7)  .6051(6)  .040(2) Uani d . 1 . . N
  Br2  .80372(15) 1.18852(13) 1.04535(11)  .0919(5) Uani d . 1 . . Br
  C21  .5989(10)  .8394(9)  .7057(7)  .036(2) Uani d . 1 . . C
  C22  .5170(11)  .8916(9)  .7671(8)  .054(3) Uani d . 1 . . C
  H22A  .4201  .8568  .7411  .064 Uiso calc R 1 . . H
  C23  .5791(12)  .9969(10)  .8689(9)  .068(3) Uani d . 1 . . C
  H23A  .5229 1.0297  .9110  .081 Uiso calc R 1 . . H
  C24  .7213(12) 1.0507(9)  .9056(8)  .052(3) Uani d . 1 . . C
  C25  .8037(11) 1.0022(9)  .8471(9)  .060(3) Uani d . 1 . . C
  H25A  .9005 1.0389  .8744  .072 Uiso calc R 1 . . H
  C26  .7450(10)  .8964(9)  .7447(9)  .056(3) Uani d . 1 . . C
  H26A  .8029  .8649  .7038  .067 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  .0301(5)  .0341(5)  .0285(5)  .0107(4)  .0027(4)  .0073(4)
  N1  .031(4)  .036(4)  .028(5)  -.002(4)  -.004(4)  .006(4)
  N3  .023(4)  .041(5)  .036(5)  .010(4)  .004(4)  .005(4)
  N4  .033(4)  .043(5)  .048(5)  .019(4)  .006(4)  .011(4)
  Br3  .0394(7)  .0550(8)  .0990(11)  .0049(6)  .0163(7)  .0191(7)
  Br4  .0646(8)  .1045(10)  .0660(9)  .0469(8)  .0070(7)  .0357(8)
  Br1'  .146(2)  .109(2)  .0444(11)  .073(2)  -.0297(17)  -.0161(11)
  Br1  .146(2)  .109(2)  .0444(11)  .073(2)  -.0297(17)  -.0161(11)
  C1  .045(6)  .039(6)  .052(7)  .013(5)  .015(5)  .021(5)
  C2  .049(6)  .031(6)  .037(6)  .021(5)  .014(5)  .011(5)
  C31  .038(6)  .046(6)  .041(7)  .028(5)  .021(5)  .022(5)
  C32  .044(6)  .038(6)  .030(6)  .015(5)  .009(5)  .003(5)
  C34  .033(6)  .026(6)  .061(7)  .000(4)  .020(5)  .008(5)
  C35  .033(6)  .031(6)  .055(7)  .007(5)  -.007(5)  .003(5)
  C36  .032(6)  .044(6)  .044(7)  .012(5)  .006(5)  .016(5)
  C33  .052(7)  .040(6)  .065(8)  .007(5)  .015(6)  .023(6)
  C12  .046(7)  .078(8)  .034(7)  .006(6)  .000(6)  -.001(6)
  C11  .051(7)  .050(7)  .034(6)  .020(6)  .012(5)  .020(5)
  C15  .059(8)  .073(8)  .054(8)  .028(7)  -.008(7)  .000(7)
  C16  .065(8)  .071(8)  .033(6)  .038(6)  .005(6)  .006(6)
  C13  .083(10)  .094(10)  .054(9)  .044(8)  .027(8)  .000(7)
  C14  .084(10)  .075(9)  .037(7)  .039(8)  -.018(7)  -.002(6)
  C42  .054(7)  .062(7)  .044(7)  .033(6)  .020(5)  .032(6)
  C41  .030(5)  .034(6)  .036(6)  .011(4)  -.007(5)  .008(5)
  C43  .054(7)  .057(7)  .069(8)  .037(6)  .021(6)  .033(6)
  C44  .046(6)  .037(6)  .046(7)  .027(5)  .003(5)  .013(5)
  C46  .037(6)  .053(7)  .076(8)  .016(5)  .014(6)  .036(6)
  C45  .061(8)  .076(8)  .053(8)  .024(7)  .018(6)  .041(6)
  N2  .040(5)  .032(5)  .033(5)  .007(4)  -.006(4)  .002(4)
  Br2  .1013(11)  .0716(9)  .0542(9)  .0133(8)  .0076(8)  -.0118(7)
  C21  .049(6)  .034(6)  .023(5)  .022(5)  .001(5)  .001(4)
  C22  .059(7)  .045(6)  .041(7)  .017(5)  .006(6)  .000(5)
  C23  .065(8)  .068(8)  .058(8)  .034(7)  .016(7)  -.004(6)
  C24  .059(7)  .034(6)  .044(7)  .011(6)  .002(6)  -.001(5)
  C25  .050(7)  .040(7)  .064(8)  .006(5)  -.005(6)  .001(6)
  C26  .046(7)  .046(7)  .062(8)  .019(6)  -.003(6)  .002(6)
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 Mo1 2_666 2.0869(19) yes
  Mo1 N1 . 2.117(7) yes
  Mo1 N2 2_666 2.144(7) yes
  Mo1 N4 . 2.171(7) yes
  Mo1 N3 2_666 2.178(7) yes
  N1 C1 . 1.310(10) ?
  N1 C11 . 1.421(10) ?
  N3 C1 . 1.315(11) ?
  N3 C31 . 1.418(10) ?
  N3 Mo1 2_666 2.178(7) ?
  N4 C2 . 1.324(10) ?
  N4 C41 . 1.434(10) ?
  Br3 C34 . 1.890(9) ?
  Br4 C44 . 1.894(9) ?
  Br1' Br1 .  .765(15) ?
  Br1' C14 . 1.929(19) ?
  Br1 C14 . 1.914(10) ?
  C1 H1 .  .9300 ?
  C2 N2 . 1.310(10) ?
  C2 H2 .  .9300 ?
  C31 C36 . 1.362(12) ?
  C31 C32 . 1.386(11) ?
  C32 C33 . 1.370(11) ?
  C32 H32A .  .9300 ?
  C34 C33 . 1.362(13) ?
  C34 C35 . 1.374(12) ?
  C35 C36 . 1.382(11) ?
  C35 H35A .  .9300 ?
  C36 H36A .  .9300 ?
  C33 H33A .  .9300 ?
  C12 C11 . 1.367(13) ?
  C12 C13 . 1.395(13) ?
  C12 H12A .  .9300 ?
  C11 C16 . 1.376(12) ?
  C15 C14 . 1.327(14) ?
  C15 C16 . 1.381(13) ?
  C15 H15A .  .9300 ?
  C16 H16A .  .9300 ?
  C13 C14 . 1.367(14) ?
  C13 H13A .  .9300 ?
  C42 C41 . 1.379(11) ?
  C42 C43 . 1.385(12) ?
  C42 H42A .  .9300 ?
  C41 C46 . 1.362(12) ?
  C43 C44 . 1.347(12) ?
  C43 H43A .  .9300 ?
  C44 C45 . 1.363(12) ?
  C46 C45 . 1.369(13) ?
  C46 H46A .  .9300 ?
  C45 H45A .  .9300 ?
  N2 C21 . 1.428(10) ?
  N2 Mo1 2_666 2.144(7) ?
  Br2 C24 . 1.897(10) ?
  C21 C22 . 1.381(12) ?
  C21 C26 . 1.398(11) ?
  C22 C23 . 1.406(13) ?
  C22 H22A .  .9300 ?
  C23 C24 . 1.359(13) ?
  C23 H23A .  .9300 ?
  C24 C25 . 1.346(13) ?
  C25 C26 . 1.412(12) ?
  C25 H25A .  .9300 ?
  C26 H26A .  .9300 ?