#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006577.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_2006577
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1401
_journal_page_last  1403
_publ_section_title
;
Chlorobis[1,1'-diphenyhydrazido(2-)-N^2^][hydridotris(pyrazolyl-N^2^)borato]-
molybdenum(VI)
;
loop_
_publ_author_name
  'Carolina Manzur'
  'David Carrillo'
  'Daphne Boys'
_chemical_formula_moiety  'C33 H30 B Cl Mo N10'
_chemical_formula_sum  'C33 H30 B Cl Mo N10'
_chemical_formula_structural  'HB(C3H3N2)3Mo(NNC6H5)2Cl'
_chemical_formula_iupac  '[Mo Cl (C9 H10 B N6) (C12 H10 N1)2]'
_chemical_formula_weight  708.87
_chemical_melting_point  247C
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.504(3)
_cell_length_b  18.536(5)
_cell_length_c  10.305(3)
_cell_angle_alpha  90.00
_cell_angle_beta  112.76(2)
_cell_angle_gamma  90.00
_cell_volume  1674.0(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.406
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .030
_refine_ls_wR_factor_obs  .073
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
  Mo  .42386(2)  .515800(15)  .18246(2)  .02952(6) Uani d . 1 . Mo
  Cl  .46072(10)  .51126(9)  -.04007(8)  .0486(2) Uani d . 1 . Cl
  N1  .5846(3)  .5708(2)  .2737(3)  .0355(5) Uani d . 1 . N
  N2  .6810(3)  .6215(2)  .3448(3)  .0401(6) Uani d . 1 . N
  N3  .4851(3)  .4258(2)  .2346(3)  .0375(6) Uani d . 1 . N
  N4  .5502(3)  .3641(2)  .2868(3)  .0405(6) Uani d . 1 . N
  N5  .2846(3)  .6183(2)  .0985(3)  .0403(6) Uani d . 1 . N
  N55  .1590(4)  .6340(2)  .1255(3)  .0479(7) Uani d . 1 . N
  N6  .3440(3)  .5286(2)  .3520(3)  .0419(9) Uani d . 1 . N
  N66  .2019(3)  .5533(2)  .3322(3)  .0464(7) Uani d . 1 . N
  N7  .1774(3)  .4776(2)  .0672(3)  .0394(6) Uani d . 1 . N
  N77  .0590(3)  .5105(3)  .0883(3)  .0491(7) Uani d . 1 . N
  C11  .8078(3)  .6044(2)  .4705(3)  .0358(6) Uani d . 1 . C
  C12  .8282(4)  .5354(2)  .5261(4)  .0444(8) Uani d . 1 . C
  H12  .7609  .4970  .4767  .044 Uiso d R 1 . H
  C13  .9512(4)  .5212(4)  .6501(3)  .0537(9) Uani d . 1 . C
  H13  .9657  .4737  .6901  .054 Uiso d R 1 . H
  C14 1.0524(4)  .5742(3)  .7213(4)  .0574(11) Uani d . 1 . C
  H14 1.1287  .5644  .8130  .057 Uiso d R 1 . H
  C15 1.0324(4)  .6427(3)  .6649(4)  .0562(10) Uani d . 1 . C
  H15 1.1123  .6775  .7051  .056 Uiso d R 1 . H
  C16  .9119(4)  .6593(2)  .5397(4)  .0473(8) Uani d . 1 . C
  H16  .8896  .7081  .5075  .047 Uiso d R 1 . H
  C21  .6449(4)  .6939(2)  .2994(4)  .0458(9) Uani d . 1 . C
  C22  .5784(5)  .7383(3)  .3686(6)  .0641(12) Uani d . 1 . C
  H22  .5604  .7219  .4491  .064 Uiso d R 1 . H
  C23  .5429(8)  .8083(3)  .3202(8)  .097(2) Uani d . 1 . C
  H23  .4916  .8339  .3701  .097 Uiso d R 1 . H
  C24  .5641(10)  .8343(4)  .2124(10)  .129(4) Uani d . 1 . C
  H24  .5439  .8845  .1899  .129 Uiso d R 1 . H
  C25  .6294(9)  .7910(5)  .1421(7)  .117(3) Uani d . 1 . C
  H25  .6374  .8110  .0594  .117 Uiso d R 1 . H
  C26  .6720(6)  .7193(3)  .1865(5)  .0738(15) Uani d . 1 . C
  H26  .7204  .6888  .1407  .074 Uiso d R 1 . H
  C31  .7140(4)  .3610(2)  .3518(4)  .0425(7) Uani d . 1 . C
  C32  .7985(4)  .3913(2)  .2832(5)  .0553(10) Uani d . 1 . C
  H32  .7438  .4188  .1999  .055 Uiso d R 1 . H
  C33  .9567(5)  .3890(3)  .3477(7)  .0752(15) Uani d . 1 . C
  H33 1.0171  .4097  .3011  .075 Uiso d R 1 . H
  C34 1.0282(5)  .3586(3)  .4756(7)  .078(2) Uani d . 1 . C
  H34 1.1364  .3596  .5288  .078 Uiso d R 1 . H
  C35  .9449(6)  .3277(3)  .5430(6)  .080(2) Uani d . 1 . C
  H35  .9979  .3037  .6309  .080 Uiso d R 1 . H
  C36  .7836(5)  .3280(3)  .4815(5)  .0595(11) Uani d . 1 . C
  H36  .7240  .3070  .5287  .059 Uiso d R 1 . H
  C41  .4586(4)  .3004(2)  .2642(4)  .0411(7) Uani d . 1 . C
  C42  .3094(4)  .3069(2)  .2531(4)  .0463(8) Uani d . 1 . C
  H42  .2627  .3517  .2611  .046 Uiso d R 1 . H
  C43  .2173(5)  .2463(3)  .2260(5)  .0638(12) Uani d . 1 . C
  H43  .1136  .2508  .2178  .064 Uiso d R 1 . H
  C44  .2739(6)  .1795(3)  .2115(6)  .0722(14) Uani d . 1 . C
  H44  .2178  .1350  .1941  .072 Uiso d R 1 . H
  C45  .4210(7)  .1733(3)  .2241(6)  .0735(14) Uani d . 1 . C
  H45  .4583  .1266  .2122  .073 Uiso d R 1 . H
  C46  .5158(6)  .2333(2)  .2495(5)  .0557(11) Uani d . 1 . C
  H46  .6194  .2340  .2562  .056 Uiso d R 1 . H
  C51  .3108(4)  .6748(2)  .0326(4)  .0478(8) Uani d . 1 . C
  H51  .3942  .6776  .0022  .048 Uiso d R 1 . H
  C52  .2026(6)  .7282(3)  .0168(5)  .0673(13) Uani d . 1 . C
  H52  .1928  .7743  -.0285  .067 Uiso d R 1 . H
  C53  .1098(5)  .7002(2)  .0756(5)  .0633(12) Uani d . 1 . C
  H53  .0252  .7250  .0843  .063 Uiso d R 1 . H
  C61  .4127(4)  .5126(4)  .4885(3)  .0542(8) Uani d . 1 . C
  H61  .5130  .4920  .5304  .054 Uiso d R 1 . H
  C62  .3161(5)  .5247(4)  .5567(4)  .0686(15) Uani d . 1 . C
  H62  .3343  .5189  .6544  .069 Uiso d R 1 . H
  C63  .1850(5)  .5510(3)  .4560(4)  .0618(11) Uani d . 1 . C
  H63  .0940  .5658  .4679  .062 Uiso d R 1 . H
  C71  .1197(5)  .4226(2)  -.0201(4)  .0514(9) Uani d . 1 . C
  H71  .1787  .3917  -.0545  .051 Uiso d R 1 . H
  C72  -.0388(5)  .4187(3)  -.0577(5)  .0637(12) Uani d . 1 . C
  H72  -.1159  .3878  -.1210  .064 Uiso d R 1 . H
  C73  -.0710(4)  .4738(3)  .0125(5)  .0615(12) Uani d . 1 . C
  H73  -.1693  .4886  .0088  .062 Uiso d R 1 . H
  B  .0869(5)  .5753(3)  .1841(5)  .0513(10) Uani d . 1 . B
  H  -.0156  .5935  .1888  .051 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
  Mo  .02638(9)  .02989(10)  .02744(9)  .0012(2)  .00506(7)  .0014(2)
  Cl  .0584(4)  .0541(5)  .0351(3)  .0018(7)  .0202(3)  -.0018(6)
  N1  .0318(12)  .0429(15)  .0302(12)  -.0040(11)  .0102(10)  -.0038(11)
  N2  .0353(13)  .0385(15)  .0347(13)  -.0050(12)  .0006(11)  -.0004(12)
  N3  .0360(13)  .0394(15)  .0361(13)  .0064(12)  .0130(11)  .0059(11)
  N4  .0333(14)  .0326(14)  .052(2)  .0052(11)  .0131(12)  .0087(12)
  N5  .0336(13)  .0377(14)  .0400(14)  .0019(11)  .0037(11)  .0002(12)
  N55  .043(2)  .050(2)  .045(2)  .0123(13)  .0104(13)  .0031(14)
  N6  .0329(11)  .059(3)  .0324(11)  .0029(13)  .0106(9)  -.0011(13)
  N66  .0402(14)  .062(2)  .0382(14)  .0041(14)  .0169(12)  -.0009(14)
  N7  .0364(14)  .0416(15)  .0331(13)  -.0041(11)  .0055(11)  .0001(11)
  N77  .0302(11)  .074(2)  .0385(12)  -.004(2)  .0080(9)  .005(2)
  C11  .0275(13)  .045(2)  .0302(14)  .0009(12)  .0062(11)  -.0033(13)
  C12  .041(2)  .049(2)  .038(2)  .0025(13)  .0110(13)  .0041(13)
  C13  .058(2)  .060(2)  .0383(14)  .015(3)  .0129(13)  .009(3)
  C14  .044(2)  .088(3)  .031(2)  .014(2)  .0043(14)  -.003(2)
  C15  .037(2)  .075(3)  .045(2)  -.004(2)  .0027(15)  -.018(2)
  C16  .037(2)  .052(2)  .045(2)  -.003(2)  .0081(15)  -.007(2)
  C21  .040(2)  .045(2)  .036(2)  -.008(2)  -.0021(15)  .0030(15)
  C22  .062(3)  .047(2)  .064(3)  .004(2)  .004(2)  .004(2)
  C23  .086(4)  .047(3)  .115(6)  .013(3)  -.010(4)  .004(3)
  C24  .114(6)  .059(4)  .132(7)  -.031(4)  -.042(5)  .044(4)
  C25  .110(5)  .117(6)  .076(4)  -.065(5)  -.019(4)  .053(4)
  C26  .070(3)  .088(4)  .049(2)  -.033(3)  .007(2)  .012(2)
  C31  .033(2)  .040(2)  .050(2)  .0084(14)  .0110(15)  .001(2)
  C32  .042(2)  .053(2)  .075(3)  .004(2)  .026(2)  .002(2)
  C33  .044(2)  .064(3)  .121(5)  .000(2)  .035(3)  .001(3)
  C34  .034(2)  .067(3)  .119(5)  .008(2)  .014(2)  -.014(3)
  C35  .065(3)  .076(4)  .071(3)  .030(3)  -.005(3)  .000(3)
  C36  .051(2)  .057(2)  .063(3)  .014(2)  .014(2)  .012(2)
  C41  .043(2)  .038(2)  .042(2)  .0013(14)  .0154(14)  .0065(14)
  C42  .042(2)  .046(2)  .050(2)  .0010(15)  .017(2)  .011(2)
  C43  .048(2)  .068(3)  .069(3)  -.012(2)  .015(2)  .013(2)
  C44  .077(3)  .052(3)  .081(3)  -.026(2)  .023(3)  .000(2)
  C45  .095(4)  .034(2)  .088(4)  -.004(2)  .033(3)  -.001(2)
  C46  .053(2)  .042(2)  .070(3)  .004(2)  .023(2)  .004(2)
  C51  .048(2)  .038(2)  .042(2)  -.0023(15)  .0003(15)  .0074(15)
  C52  .069(3)  .042(2)  .066(3)  .009(2)  -.001(2)  .010(2)
  C53  .058(2)  .051(2)  .063(3)  .023(2)  .004(2)  .000(2)
  C61  .0452(15)  .077(2)  .0349(13)  .000(3)  .0089(12)  .003(3)
  C62  .062(2)  .108(5)  .038(2)  -.009(3)  .022(2)  -.012(3)
  C63  .053(2)  .094(3)  .046(2)  -.003(2)  .028(2)  -.014(2)
  C71  .054(2)  .044(2)  .046(2)  -.008(2)  .007(2)  .001(2)
  C72  .056(2)  .069(3)  .048(2)  -.026(2)  .000(2)  .002(2)
  C73  .033(2)  .091(3)  .051(2)  -.015(2)  .005(2)  .016(2)
  B  .036(2)  .066(3)  .049(2)  .011(2)  .013(2)  -.003(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
  Mo Cl . 2.4516(10) yes
  Mo N1 . 1.773(3) yes
  Mo N3 . 1.780(3) yes
  Mo N5 . 2.285(3) yes
  Mo N6 . 2.170(3) yes
  Mo N7 . 2.290(3) yes
  N1 N2 . 1.319(4) yes
  N3 N4 . 1.312(4) yes
  N2 C11 . 1.422(4) yes
  N2 C21 . 1.419(5) yes
  N4 C31 . 1.438(4) yes
  N4 C41 . 1.431(5) yes
  N5 C51 . 1.324(5) ?
  N5 N55 . 1.358(4) yes
  N55 C53 . 1.342(5) ?
  N55 B . 1.530(6) yes
  N6 C61 . 1.336(4) ?
  N6 N66 . 1.364(4) yes
  N66 C63 . 1.346(5) ?
  N66 B . 1.549(5) yes
  N7 C71 . 1.331(5) ?
  N7 N77 . 1.370(5) yes
  N77 C73 . 1.361(5) ?
  N77 B . 1.511(7) yes
  C11 C12 . 1.384(5) ?
  C11 C16 . 1.406(5) ?
  C12 C13 . 1.383(5) ?
  C12 H12 .  .96 ?
  C13 C14 . 1.372(7) ?
  C13 H13 .  .96 ?
  C14 C15 . 1.379(7) ?
  C14 H14 .  .96 ?
  C15 C16 . 1.387(5) ?
  C15 H15 .  .96 ?
  C16 H16 .  .96 ?
  C21 C26 . 1.368(6) ?
  C21 C22 . 1.391(7) ?
  C22 C23 . 1.384(7) ?
  C22 H22 .  .96 ?
  C23 C24 . 1.297(12) ?
  C23 H23 .  .96 ?
  C24 C25 . 1.378(13) ?
  C24 H24 .  .96 ?
  C25 C26 . 1.413(11) ?
  C25 H25 .  .96 ?
  C26 H26 .  .96 ?
  C31 C32 . 1.378(6) ?
  C31 C36 . 1.383(6) ?
  C32 C33 . 1.390(6) ?
  C32 H32 .  .96 ?
  C33 C34 . 1.351(9) ?
  C33 H33 .  .96 ?
  C34 C35 . 1.364(8) ?
  C34 H34 .  .96 ?
  C35 C36 . 1.415(7) ?
  C35 H35 .  .96 ?
  C36 H36 .  .96 ?
  C41 C42 . 1.383(5) ?
  C41 C46 . 1.389(6) ?
  C42 C43 . 1.383(6) ?
  C42 H42 .  .96 ?
  C43 C44 . 1.381(7) ?
  C43 H43 .  .96 ?
  C44 C45 . 1.359(8) ?
  C44 H44 .  .96 ?
  C45 C46 . 1.391(7) ?
  C45 H45 .  .96 ?
  C46 H46 .  .96 ?
  C51 C52 . 1.390(6) ?
  C51 H51 .  .96 ?
  C52 C53 . 1.352(8) ?
  C52 H52 .  .96 ?
  C53 H53 .  .96 ?
  C61 C62 . 1.373(5) ?
  C61 H61 .  .96 ?
  C62 C63 . 1.367(7) ?
  C62 H62 .  .96 ?
  C63 H63 .  .96 ?
  C71 C72 . 1.405(6) ?
  C71 H71 .  .96 ?
  C72 C73 . 1.352(7) ?
  C72 H72 .  .96 ?
  C73 H73 .  .96 ?
  B H . 1.05 ?