data_2011438
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e443
_journal_page_last  e444
_publ_section_title
;
The polyoxometalate [(CH~3~)~4~N]~2~[Mo~4~O~10~(OCH~3~)~4~Cl~2~]
;
loop_
_publ_author_name
  'Strukan, Neven'
  "Cindri\'c, Marina"
  'Kajfe\<z, Tanja'
  'Kamenar, Boris'
  'Giester, Gerald'
_chemical_formula_moiety  '2((CH3)4 N+),(Mo4 O10 (O CH3)4 Cl2 2-)'
_chemical_formula_sum  'C12 H36 Cl2 Mo4 N2 O14'
_chemical_formula_structural  '2((CH3)4 N),(Mo4 O10 (O CH3)4 Cl2)'
_chemical_formula_iupac  '(C4 H12 N)2 [Mo4 O10 (O C H3)4 Cl2]'
_chemical_formula_weight  887.09
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.810(2)
_cell_length_b  11.047(2)
_cell_length_c  15.085(3)
_cell_angle_alpha  90.00
_cell_angle_beta  98.67(3)
_cell_angle_gamma  90.00
_cell_volume  1451.4(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.030
_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  .85020(3)  .28376(2)  .047340(17)  .03755(10) Uani d . 1 . . Mo
  Mo2 1.07432(3)  .50911(2)  .122172(16)  .03626(10) Uani d . 1 . . Mo
  Cl  .61200(9)  .27307(8)  -.05835(6)  .0496(2) Uani d . 1 . . Cl
  N  .6067(3)  .5861(3)  .33865(19)  .0502(7) Uani d . 1 . . N
  O11  .8838(3)  .1330(2)  .04660(17)  .0549(6) Uani d . 1 . . O
  O12  .7500(3)  .3075(2)  .13316(16)  .0531(6) Uani d . 1 . . O
  O21 1.2545(3)  .5083(2)  .17934(17)  .0560(7) Uani d . 1 . . O
  O22  .9586(3)  .5359(2)  .20005(16)  .0554(6) Uani d . 1 . . O
  O1 1.0483(2)  .3400(2)  .10084(14)  .0419(5) Uani d . 1 . . O
  O2  .8523(2)  .48359(18)  .01202(13)  .0326(4) Uani d . 1 . . O
  O3  .9444(2)  .3170(2)  -.07902(14)  .0394(5) Uani d . 1 . . O
  C1  .7212(3)  .5590(3)  .0216(2)  .0435(7) Uani d . 1 . . C
  H11  .7503  .6427  .0207  .065 Uiso calc R 1 . . H
  H12  .6865  .5410  .0775  .065 Uiso calc R 1 . . H
  H13  .6399  .5432  -.0270  .065 Uiso calc R 1 . . H
  C2  .9790(6)  .2199(4)  -.1373(3)  .0677(12) Uani d . 1 . . C
  H21  .8991  .2145  -.1879  .101 Uiso calc R 1 . . H
  H22  .9858  .1448  -.1048  .101 Uiso calc R 1 . . H
  H23 1.0752  .2361  -.1576  .101 Uiso calc R 1 . . H
  C3  .5916(8)  .7075(5)  .2978(4)  .121(3) Uani d . 1 . . C
  H31  .5782  .7663  .3429  .181 Uiso calc R 1 . . H
  H32  .5043  .7091  .2514  .181 Uiso calc R 1 . . H
  H33  .6827  .7263  .2727  .181 Uiso calc R 1 . . H
  C4  .4626(5)  .5539(5)  .3760(3)  .0824(15) Uani d . 1 . . C
  H41  .4707  .4727  .3989  .124 Uiso calc R 1 . . H
  H42  .3758  .5596  .3293  .124 Uiso calc R 1 . . H
  H43  .4493  .6089  .4235  .124 Uiso calc R 1 . . H
  C5  .7404(6)  -.0817(4)  -.0893(4)  .102(2) Uani d . 1 . . C
  H51  .7515  -.0013  -.0651  .152 Uiso calc R 1 . . H
  H52  .8316  -.1035  -.1134  .152 Uiso calc R 1 . . H
  H53  .7252  -.1376  -.0427  .152 Uiso calc R 1 . . H
  C6  .6249(5)  .4915(4)  .2705(3)  .0653(11) Uani d . 1 . . C
  H61  .7199  .5040  .2480  .098 Uiso calc R 1 . . H
  H62  .5410  .4967  .2220  .098 Uiso calc R 1 . . H
  H63  .6254  .4129  .2977  .098 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  .03280(15)  .03919(17)  .04078(16)  -.00940(10)  .00589(11)
  -.00099(11)
  Mo2  .02949(15)  .04784(18)  .03062(15)  -.00999(11)  .00182(10)
  -.00211(10)
  Cl  .0359(4)  .0569(5)  .0541(5)  -.0137(4)  .0010(3)  -.0036(4)
  N  .0528(16)  .0411(15)  .0499(15)  .0088(13)  -.0143(13)  -.0040(13)
  O11  .0548(14)  .0420(13)  .0655(16)  -.0067(11)  .0014(12)  .0004(11)
  O12  .0524(14)  .0603(15)  .0497(13)  -.0177(12)  .0172(11)  -.0042(11)
  O21  .0416(13)  .0720(18)  .0493(14)  -.0125(11)  -.0097(11)  -.0001(12)
  O22  .0569(15)  .0677(17)  .0445(13)  -.0148(13)  .0175(11)  -.0081(12)
  O1  .0349(11)  .0447(13)  .0438(11)  -.0046(9)  -.0013(9)  .0044(10)
  O2  .0243(9)  .0385(11)  .0354(10)  -.0041(8)  .0058(8)  -.0022(8)
  O3  .0350(11)  .0428(12)  .0416(11)  -.0083(9)  .0094(9)  -.0099(9)
  C1  .0304(15)  .0484(19)  .0527(18)  .0023(13)  .0097(13)  -.0030(15)
  C2  .085(3)  .054(2)  .071(3)  -.012(2)  .035(2)  -.022(2)
  C3  .165(6)  .056(3)  .121(5)  .010(3)  -.043(5)  .033(3)
  C4  .075(3)  .121(4)  .055(2)  .036(3)  .022(2)  -.008(3)
  C5  .103(4)  .064(3)  .113(4)  .004(3)  -.067(3)  -.009(3)
  C6  .054(2)  .080(3)  .065(3)  .006(2)  .023(2)  -.017(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 O11 . 1.692(2) y
  Mo1 O12 . 1.694(2) y
  Mo1 O1 . 1.913(2) y
  Mo1 O3 . 2.221(2) y
  Mo1 O2 . 2.272(2) y
  Mo1 Cl . 2.4395(12) y
  Mo2 O21 . 1.689(2) y
  Mo2 O22 . 1.694(2) y
  Mo2 O1 . 1.904(2) y
  Mo2 O3 3_765 2.027(2) y
  Mo2 O2 3_765 2.217(2) y
  Mo2 O2 . 2.384(2) y
  N C3 . 1.473(5) ?
  N C5 4_566 1.478(5) ?
  N C4 . 1.507(5) ?
  N C6 . 1.491(5) ?
  O2 C1 . 1.449(3) ?
  O3 C2 . 1.448(4) ?
  C5 N 4_565 1.478(5) ?