data_2200615
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m511
_journal_page_last  m513
_publ_section_title
;
Tetrabutylammonium(1+) aquatetrachlorooxomolybdate(V)
;
loop_
_publ_author_name
  'Wu, Chuan-De'
  'Zhang, Quan-Zheng'
  'Lu, Can-Zhong'
  'Zhuang, Hong-Hui'
  'Huang, Jin-Shun'
_chemical_formula_moiety  'C16 H36 N 1+, Mo Cl4 O H2 O 1-'
_chemical_formula_sum  'C16 H38 Cl4 Mo N O2'
_chemical_formula_iupac  '(C16 H36 N) [Mo O Cl4 (H2 O)]'
_chemical_formula_weight  514.21
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.4010(10)
_cell_length_b  15.7700(10)
_cell_length_c  16.8450(10)
_cell_angle_alpha  90.00
_cell_angle_beta  95.5810(10)
_cell_angle_gamma  90.00
_cell_volume  2485.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.374
_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
  Mo  .90088(5)  .37397(3)  .87363(3)  .05693(18) Uani d . 1 . . Mo
  Cl1  .80082(17)  .38097(10)  .99793(9)  .0809(4) Uani d . 1 . . Cl
  Cl2  .99286(18)  .23966(9)  .91145(10)  .0829(5) Uani d . 1 . . Cl
  Cl3  .86824(16)  .52455(8)  .86015(8)  .0702(4) Uani d . 1 . . Cl
  Cl4 1.06195(17)  .38032(9)  .77485(8)  .0771(4) Uani d . 1 . . Cl
  O  .7560(4)  .3452(3)  .8173(2)  .0838(12) Uani d . 1 . . O
  OW 1.1030(4)  .4205(2)  .9538(2)  .0684(10) Uani d D 1 . . O
  HW1 1.1310  .4697  .9434  .103 Uiso d GD 1 . . H
  HW2 1.1034  .4155 1.0038  .103 Uiso d GD 1 . . H
  C1  .4262(6)  .2423(3)  .8743(3)  .0658(14) Uani d . 1 . . C
  H1A  .5223  .2653  .8792  .079 Uiso calc R 1 . . H
  H1B  .3613  .2884  .8585  .079 Uiso calc R 1 . . H
  C2  .4693(6)  .2167(3)  .7339(3)  .0668(14) Uani d . 1 . . C
  H2A  .5651  .2379  .7484  .080 Uiso calc R 1 . . H
  H2B  .4759  .1731  .6938  .080 Uiso calc R 1 . . H
  C3  .3621(10)  .2617(5) 1.0945(4)  .126(3) Uani d . 1 . . C
  H3A  .3741  .3099 1.1294  .189 Uiso calc R 1 . . H
  H3B  .4204  .2158 1.1163  .189 Uiso calc R 1 . . H
  H3C  .2636  .2446 1.0892  .189 Uiso calc R 1 . . H
  C4  .3593(12)  .3941(6)  .5871(5)  .159(4) Uani d . 1 . . C
  H4A  .4096  .4171  .5450  .239 Uiso calc R 1 . . H
  H4B  .3400  .4385  .6235  .239 Uiso calc R 1 . . H
  H4C  .2708  .3697  .5647  .239 Uiso calc R 1 . . H
  C5  .4479(9)  .3279(5)  .6301(4)  .113(3) Uani d . 1 . . C
  H5A  .5382  .3529  .6510  .135 Uiso calc R 1 . . H
  H5B  .4686  .2841  .5925  .135 Uiso calc R 1 . . H
  C6  .6940(9)  -.0227(5)  .9255(5)  .122(3) Uani d . 1 . . C
  H6A  .7537  -.0722  .9310  .183 Uiso calc R 1 . . H
  H6B  .5983  -.0391  .9066  .183 Uiso calc R 1 . . H
  H6C  .6936  .0047  .9764  .183 Uiso calc R 1 . . H
  C7  .7476(8)  .0338(4)  .8704(4)  .100(2) Uani d . 1 . . C
  H7A  .7503  .0046  .8199  .120 Uiso calc R 1 . . H
  H7B  .8450  .0486  .8896  .120 Uiso calc R 1 . . H
  C8  .4057(8)  .2849(4) 1.0146(3)  .0867(19) Uani d . 1 . . C
  H8A  .5039  .3047 1.0209  .104 Uiso calc R 1 . . H
  H8B  .3463  .3314  .9931  .104 Uiso calc R 1 . . H
  C9  .0455(7)  .0004(5)  .6413(4)  .100(2) Uani d . 1 . . C
  H9A  -.0511  -.0192  .6411  .150 Uiso calc R 1 . . H
  H9B  .1092  -.0473  .6434  .150 Uiso calc R 1 . . H
  H9C  .0552  .0324  .5936  .150 Uiso calc R 1 . . H
  C10  .3798(7)  .2883(4)  .6968(3)  .0833(18) Uani d . 1 . . C
  H10A  .2862  .2668  .6771  .100 Uiso calc R 1 . . H
  H10B  .3667  .3308  .7371  .100 Uiso calc R 1 . . H
  C11  .6622(6)  .1152(4)  .8558(4)  .0796(17) Uani d . 1 . . C
  H11A  .6707  .1488  .9043  .096 Uiso calc R 1 . . H
  H11B  .7026  .1479  .8147  .096 Uiso calc R 1 . . H
  C12  .0822(7)  .0560(4)  .7130(4)  .0887(19) Uani d . 1 . . C
  H12A  .0149  .1028  .7112  .106 Uiso calc R 1 . . H
  H12B  .0702  .0234  .7607  .106 Uiso calc R 1 . . H
  C13  .5070(6)  .0993(3)  .8308(3)  .0670(14) Uani d . 1 . . C
  H13A  .4662  .0709  .8744  .080 Uiso calc R 1 . . H
  H13B  .5005  .0604  .7860  .080 Uiso calc R 1 . . H
  C14  .3937(7)  .2116(3)  .9551(3)  .0725(15) Uani d . 1 . . C
  H14A  .4604  .1671  .9732  .087 Uiso calc R 1 . . H
  H14B  .2979  .1882  .9516  .087 Uiso calc R 1 . . H
  C15  .2296(6)  .0912(4)  .7196(3)  .0731(15) Uani d . 1 . . C
  H15A  .2426  .1234  .6718  .088 Uiso calc R 1 . . H
  H15B  .2974  .0447  .7227  .088 Uiso calc R 1 . . H
  C16  .2616(5)  .1479(3)  .7915(3)  .0635(14) Uani d . 1 . . C
  H16A  .2016  .1979  .7846  .076 Uiso calc R 1 . . H
  H16B  .2352  .1180  .8382  .076 Uiso calc R 1 . . H
  N  .4152(5)  .1761(2)  .8072(2)  .0591(10) Uani d . 1 . . N
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  .0563(3)  .0515(3)  .0646(3)  -.0045(2)  .0144(2)  -.0043(2)
  Cl1  .0827(10)  .0806(10)  .0857(10)  -.0039(8)  .0402(8)  .0027(8)
  Cl2  .0916(11)  .0562(8)  .1048(11)  .0037(7)  .0290(9)  .0058(7)
  Cl3  .0821(10)  .0561(7)  .0743(9)  .0041(7)  .0167(7)  .0020(6)
  Cl4  .0912(10)  .0713(9)  .0746(9)  .0025(8)  .0371(8)  -.0044(7)
  O  .078(3)  .080(3)  .091(3)  -.011(2)  -.004(2)  -.011(2)
  OW  .067(2)  .068(2)  .071(2)  -.003(2)  .009(2)  -.0078(19)
  C1  .080(4)  .051(3)  .069(3)  .004(3)  .017(3)  -.008(3)
  C2  .074(4)  .057(3)  .072(3)  -.003(3)  .023(3)  -.002(3)
  C3  .187(9)  .109(6)  .084(5)  -.013(6)  .028(5)  -.025(4)
  C4  .258(13)  .119(7)  .097(6)  .031(8)  -.008(7)  .038(5)
  C5  .157(8)  .098(5)  .086(5)  .012(5)  .030(5)  .020(4)
  C6  .126(7)  .098(6)  .141(7)  .000(5)  .004(6)  .008(5)
  C7  .111(6)  .082(5)  .103(5)  .012(4)  -.004(4)  .002(4)
  C8  .109(5)  .074(4)  .078(4)  .001(4)  .012(4)  -.018(3)
  C9  .084(5)  .097(5)  .116(6)  -.018(4)  -.006(4)  -.002(4)
  C10  .111(5)  .066(4)  .075(4)  .010(4)  .018(4)  .007(3)
  C11  .072(4)  .071(4)  .097(4)  .006(3)  .010(3)  .004(3)
  C12  .068(4)  .104(5)  .095(5)  -.011(4)  .012(3)  .003(4)
  C13  .078(4)  .048(3)  .075(4)  .003(3)  .007(3)  -.006(2)
  C14  .090(4)  .061(3)  .067(3)  .002(3)  .015(3)  -.004(3)
  C15  .066(4)  .072(4)  .082(4)  -.003(3)  .015(3)  -.006(3)
  C16  .061(3)  .061(3)  .071(3)  .001(3)  .020(3)  .000(3)
  N  .067(3)  .042(2)  .071(3)  .003(2)  .016(2)  -.0017(19)
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 O . 1.647(4) yes
  Mo OW . 2.340(4) yes
  Mo Cl2 . 2.352(2) yes
  Mo Cl4 . 2.3580(10)
  yes
  Mo Cl1 . 2.3800(10)
  yes
  Mo Cl3 . 2.4020(10)
  yes
  OW HW1 .  .843 no
  OW HW2 .  .846 no
  C1 C14 . 1.504(7) no
  C1 N . 1.534(6) no
  C1 H1A .  .970 no
  C1 H1B .  .970 no
  C2 C10 . 1.506(7) no
  C2 N . 1.523(6) no
  C2 H2A .  .970 no
  C2 H2B .  .970 no
  C3 C8 . 1.490(8) no
  C3 H3A .  .960 no
  C3 H3B .  .960 no
  C3 H3C .  .960 no
  C4 C5 . 1.481(10) no
  C4 H4A .  .960 no
  C4 H4B .  .960 no
  C4 H4C .  .960 no
  C5 C10 . 1.485(8) no
  C5 H5A .  .970 no
  C5 H5B .  .970 no
  C6 C7 . 1.414(10) no
  C6 H6A .  .960 no
  C6 H6B .  .960 no
  C6 H6C .  .960 no
  C7 C11 . 1.521(8) no
  C7 H7A .  .970 no
  C7 H7B .  .970 no
  C8 C14 . 1.528(7) no
  C8 H8A .  .970 no
  C8 H8B .  .970 no
  C9 C12 . 1.506(9) no
  C9 H9A .  .960 no
  C9 H9B .  .960 no
  C9 H9C .  .960 no
  C10 H10A .  .970 no
  C10 H10B .  .970 no
  C11 C13 . 1.500(7) no
  C11 H11A .  .970 no
  C11 H11B .  .970 no
  C12 C15 . 1.486(8) no
  C12 H12A .  .970 no
  C12 H12B .  .970 no
  C13 N . 1.517(6) no
  C13 H13A .  .970 no
  C13 H13B .  .970 no
  C14 H14A .  .970 no
  C14 H14B .  .970 no
  C15 C16 . 1.511(7) no
  C15 H15A .  .970 no
  C15 H15B .  .970 no
  C16 N . 1.510(6) no
  C16 H16A .  .970 no
  C16 H16B .  .970 no