#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011149.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_2011149
_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
;
loop_
_publ_author_name
  'Modec, Barbara'
  'Bren\<ci\<c, Jurij V.'
  'Goli\<c, Ljubo'
_chemical_formula_moiety  'C6 H16 N1 1+, C14 H18 Cl4 Mo N2 1-'
_chemical_formula_sum  'C20 H34 Cl4 Mo N3'
_chemical_formula_iupac  '(C6 H16 N1) [Mo Cl4 (C7 H9 N)2]'
_chemical_formula_weight  554.24
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, z+1/2'
  'x+1/2, -y, z'
  '-x, -y, z+1/2'
_cell_length_a  19.7025(9)
_cell_length_b  7.766(2)
_cell_length_c  16.7929(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2569.6(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.433
_diffrn_ambient_temperature  293(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  .130288(12)  .08905(4)  -.00133(3)  .02836(8) Uani d . 1 . . Mo
  Cl1  .16937(7)  .29341(17)  -.10021(6)  .0462(3) Uani d . 1 . . Cl
  Cl2  .07785(7)  -.11467(17)  .09026(6)  .0453(3) Uani d . 1 . . Cl
  Cl3  .17528(7)  .25470(18)  .10958(7)  .0498(4) Uani d . 1 . . Cl
  Cl4  .23359(4)  -.08283(13)  -.00960(9)  .0442(3) Uani d . 1 . . Cl
  N1  .03516(12)  .2361(4)  .0038(3)  .0307(6) Uani d . 1 . . N
  N2  .0874(2)  -.0640(5)  -.0998(2)  .0311(10) Uani d . 1 . . N
  C11  .03533(18)  .4079(5)  .0131(2)  .0335(11) Uani d . 1 . . C
  H11  .0767  .4635  .0204  .040 Uiso calc R 1 . . H
  C12  -.02234(18)  .5039(5)  .0123(3)  .0424(11) Uani d . 1 . . C
  H12  -.0196  .6220  .0207  .051 Uiso calc R 1 . . H
  C13  -.08537(15)  .4285(5)  -.0007(4)  .0446(9) Uani d . 1 . . C
  C14  -.08561(16)  .2503(6)  -.0067(4)  .0454(10) Uani d . 1 . . C
  H14  -.1266  .1920  -.0120  .055 Uiso calc R 1 . . H
  C15  -.02594(16)  .1593(5)  -.0048(3)  .0377(8) Uani d . 1 . . C
  H15  -.0276  .0400  -.0095  .045 Uiso calc R 1 . . H
  C16  -.1502(2)  .5326(6)  -.0029(6)  .0778(14) Uani d . 1 . . C
  H16A  -.1868  .4595  -.0217  .093 Uiso calc R 1 . . H
  H16B  -.1614  .5685  .0509  .093 Uiso calc R 1 . . H
  C17  -.1466(3)  .6824(10)  -.0528(5)  .148(4) Uani d . 1 . . C
  H17A  -.1047  .7419  -.0430  .178 Uiso calc R 1 . . H
  H17B  -.1840  .7574  -.0410  .178 Uiso calc R 1 . . H
  H17C  -.1486  .6482  -.1076  .178 Uiso calc R 1 . . H
  C21  .05061(19)  .0091(6)  -.1583(2)  .0375(10) Uani d . 1 . . C
  H21  .0458  .1283  -.1590  .045 Uiso calc R 1 . . H
  C22  .01970(19)  -.0868(6)  -.2175(2)  .0389(10) Uani d . 1 . . C
  H22  -.0058  -.0318  -.2566  .047 Uiso calc R 1 . . H
  C23  .0264(2)  -.2627(6)  -.2189(2)  .0413(11) Uani d . 1 . . C
  C24  .0662(2)  -.3356(6)  -.1595(2)  .0396(10) Uani d . 1 . . C
  H24  .0732  -.4540  -.1588  .048 Uiso calc R 1 . . H
  C25  .0950(2)  -.2347(5)  -.1022(2)  .0382(10) Uani d . 1 . . C
  H25  .1211  -.2873  -.0630  .046 Uiso calc R 1 . . H
  C26  -.0054(3)  -.3696(7)  -.2836(3)  .0707(17) Uani d . 1 . . C
  H26A  -.0444  -.3076  -.3041  .085 Uiso calc R 1 . . H
  H26B  .0270  -.3799  -.3269  .085 Uiso calc R 1 . . H
  C27  -.0269(5)  -.5386(12)  -.2618(5)  .184(5) Uani d . 1 . . C
  H27A  -.0580  -.5314  -.2180  .221 Uiso calc R 1 . . H
  H27B  .0119  -.6058  -.2464  .221 Uiso calc R 1 . . H
  H27C  -.0489  -.5923  -.3063  .221 Uiso calc R 1 . . H
  N3  .24771(19)  -.1105(5)  .1947(2)  .0506(11) Uani d . 1 . . N
  H3  .2245  -.0485  .1576  .061 Uiso calc R 1 . . H
  C1  .3230(3)  -.0911(8)  .1752(3)  .0706(18) Uani d . 1 . . C
  H1A  .3492  -.1404  .2184  .085 Uiso calc R 1 . . H
  H1B  .3328  -.1575  .1276  .085 Uiso calc R 1 . . H
  C2  .3455(3)  .0845(9)  .1625(4)  .096(2) Uani d . 1 . . C
  H2A  .3195  .1356  .1204  .144 Uiso calc R 1 . . H
  H2B  .3927  .0846  .1483  .144 Uiso calc R 1 . . H
  H2C  .3392  .1496  .2106  .144 Uiso calc R 1 . . H
  C3  .2262(3)  -.2928(7)  .1855(3)  .0664(15) Uani d . 1 . . C
  H3A  .2368  -.3302  .1318  .080 Uiso calc R 1 . . H
  H3B  .1774  -.2993  .1920  .080 Uiso calc R 1 . . H
  C4  .2597(6)  -.4172(6)  .2446(5)  .099(3) Uani d . 1 . . C
  H4A  .3061  -.4360  .2294  .149 Uiso calc R 1 . . H
  H4B  .2358  -.5249  .2443  .149 Uiso calc R 1 . . H
  H4C  .2582  -.3685  .2971  .149 Uiso calc R 1 . . H
  C5  .2317(3)  -.0321(8)  .2742(3)  .0729(19) Uani d . 1 . . C
  H5A  .2576  -.0916  .3149  .087 Uiso calc R 1 . . H
  H5B  .2461  .0873  .2740  .087 Uiso calc R 1 . . H
  C6  .1595(3)  -.0395(11)  .2952(4)  .099(3) Uani d . 1 . . C
  H6A  .1330  .0105  .2532  .149 Uiso calc R 1 . . H
  H6B  .1520  .0235  .3436  .149 Uiso calc R 1 . . H
  H6C  .1462  -.1573  .3027  .149 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  .02555(14)  .03087(16)  .02867(13)  -.00095(14)  -.0027(2)  .0027(2)
  Cl1  .0407(7)  .0448(8)  .0530(7)  -.0041(6)  .0085(6)  .0168(6)
  Cl2  .0548(8)  .0461(8)  .0350(6)  -.0082(7)  .0019(6)  .0113(6)
  Cl3  .0487(8)  .0491(8)  .0517(7)  -.0010(6)  -.0161(6)  -.0127(6)
  Cl4  .0324(4)  .0494(6)  .0510(7)  .0105(5)  -.0054(6)  .0023(7)
  N1  .0256(14)  .0300(17)  .0365(15)  -.0013(13)  .005(2)  .004(2)
  N2  .024(2)  .040(3)  .0291(19)  .0062(18)  -.0013(16)  .0018(17)
  C11  .0299(18)  .036(2)  .034(3)  -.0079(19)  -.0019(16)  .004(2)
  C12  .037(2)  .034(2)  .056(3)  .0054(19)  .002(2)  -.001(2)
  C13  .0289(18)  .051(3)  .0541(19)  .0081(18)  -.007(4)  .003(3)
  C14  .0255(18)  .054(3)  .056(3)  -.0062(18)  .006(3)  -.003(4)
  C15  .0363(19)  .037(2)  .0402(19)  -.0078(17)  .003(3)  -.005(3)
  C16  .041(2)  .065(3)  .128(4)  .014(2)  .012(6)  .014(6)
  C17  .077(5)  .155(8)  .213(9)  .051(5)  .005(5)  .079(7)
  C21  .035(2)  .039(3)  .038(2)  .005(2)  .0029(18)  .006(2)
  C22  .033(2)  .056(3)  .028(2)  .001(2)  -.0069(16)  .003(2)
  C23  .040(2)  .052(3)  .032(2)  -.010(2)  -.0019(18)  -.005(2)
  C24  .048(3)  .035(3)  .036(2)  -.001(2)  -.0010(19)  -.004(2)
  C25  .044(3)  .033(3)  .037(2)  .008(2)  -.0010(19)  .007(2)
  C26  .088(4)  .073(5)  .051(3)  -.020(3)  -.024(3)  -.015(3)
  C27  .309(14)  .143(9)  .102(6)  -.136(9)  -.056(7)  -.015(6)
  N3  .052(2)  .061(3)  .039(2)  .008(2)  -.0134(18)  .0065(19)
  C1  .048(3)  .099(5)  .065(3)  .011(4)  -.016(3)  .006(3)
  C2  .059(4)  .125(7)  .104(5)  -.015(4)  -.010(3)  .053(5)
  C3  .084(4)  .056(4)  .060(3)  -.012(3)  -.028(3)  -.003(3)
  C4  .126(7)  .055(3)  .117(4)  .005(5)  -.065(4)  .010(5)
  C5  .100(6)  .072(4)  .047(3)  -.005(4)  -.005(3)  -.006(3)
  C6  .058(4)  .176(8)  .064(4)  .005(5)  .012(3)  .012(4)
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 N1 . 2.196(2) yes
  Mo1 N2 . 2.206(4) yes
  Mo1 Cl1 . 2.4226(12) yes
  Mo1 Cl3 . 2.4309(13) yes
  Mo1 Cl2 . 2.4364(12) yes
  Mo1 Cl4 . 2.4379(9) yes
  N1 C11 . 1.343(4) ?
  N1 C15 . 1.351(4) ?
  N2 C25 . 1.334(5) ?
  N2 C21 . 1.346(5) ?
  C11 C12 . 1.359(5) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.390(5) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.388(5) ?
  C13 C16 . 1.513(5) ?
  C14 C15 . 1.372(5) ?
  C14 H14 .  .9300 ?
  C15 H15 .  .9300 ?
  C16 C17 . 1.435(9) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C17 H17C .  .9600 ?
  C21 C22 . 1.384(6) ?
  C21 H21 .  .9300 ?
  C22 C23 . 1.373(6) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.389(5) ?
  C23 C26 . 1.505(6) ?
  C24 C25 . 1.365(6) ?
  C24 H24 .  .9300 ?
  C25 H25 .  .9300 ?
  C26 C27 . 1.427(9) ?
  C26 H26A .  .9700 ?
  C26 H26B .  .9700 ?
  C27 H27A .  .9600 ?
  C27 H27B .  .9600 ?
  C27 H27C .  .9600 ?
  N3 C3 . 1.486(6) ?
  N3 C5 . 1.501(6) ?
  N3 C1 . 1.527(6) ?
  N3 H3 .  .9100 ?
  C1 C2 . 1.450(7) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  C3 C4 . 1.534(8) ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C4 H4C .  .9600 ?
  C5 C6 . 1.466(7) ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C6 H6A .  .9600 ?
  C6 H6B .  .9600 ?
  C6 H6C .  .9600 ?
_cod_database_code 2011149