#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010611.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_2010611
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  154
_journal_page_last  155
_publ_section_title
;
Bis(tetra-n-butylammonium) bis[(mandelato)oxo(peroxo)vanadate(V)]
mandelic acid solvate
;
loop_
_publ_author_name
  "Kut\'a Smatanov\'a, Ivana"
  "Marek, Jarom\'ir"
  "\<Svan\<c\'arek, Peter"
  'Schwendt, Peter'
_chemical_formula_moiety  'C48 H84 N2 O12 V2 , C8 H8 O3'
_chemical_formula_sum  'C56 H92 N2 O15 V2'
_chemical_formula_iupac  '(C16 H36 N)2 [V2 O2 (O2)2 (C8 H6 O3)2] , C8 H8 O3'
_chemical_formula_weight  1135.20
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  19.657(12)
_cell_length_b  17.066(3)
_cell_length_c  17.670(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  5928(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.00(10)
_exptl_crystal_density_diffrn  1.272
_diffrn_ambient_temperature  150.00(10)
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
  V1  .57814(3)  .69623(3)  .22800(3)  .03233(18) Uani d . 1 . . V
  O1  .61333(11)  .77895(14)  .21963(14)  .0415(6) Uani d . 1 . . O
  N1  .77877(14)  .85962(17)  .34708(16)  .0378(7) Uani d . 1 . . N
  C1  .53831(19)  .6788(2)  .07320(19)  .0407(8) Uani d . 1 . . C
  O2  .62799(11)  .64963(15)  .30686(13)  .0420(6) Uani d . 1 . . O
  C2  .47521(17)  .7142(2)  .10889(17)  .0362(7) Uani d . 1 . . C
  H2  .4358  .6784  .0997  .043 Uiso calc R 1 . . H
  O3  .64933(11)  .62301(14)  .23374(13)  .0390(5) Uani d . 1 . . O
  O4  .58532(12)  .66062(15)  .12102(13)  .0441(6) Uani d . 1 . . O
  O5  .48649(11)  .71961(13)  .18755(11)  .0325(5) Uani d . 1 . . O
  C5  .45873(16)  .7933(2)  .07630(19)  .0367(8) Uani d . 1 . . C
  O6  .54194(15)  .66761(17)  .00506(14)  .0556(7) Uani d . 1 . . O
  C6  .47267(18)  .8614(2)  .1156(2)  .0442(8) Uani d . 1 . . C
  H6  .4914  .8587  .1651  .053 Uiso calc R 1 . . H
  C7  .4594(2)  .9332(2)  .0833(2)  .0545(10) Uani d . 1 . . C
  H7  .4687  .9799  .1107  .065 Uiso calc R 1 . . H
  O7  .41079(14)  .4824(2)  .2623(2)  .0767(11) Uani d . 1 . . O
  H7O  .398(4)  .528(5)  .278(4)  .15(3) Uiso d . 1 . . H
  C8  .4327(2)  .9378(3)  .0113(2)  .0568(11) Uani d . 1 . . C
  H8  .4240  .9875  -.0109  .068 Uiso calc R 1 . . H
  O8  .5000  .5791(2)  .2500  .0514(10) Uani d S 1 . . O
  C9  .4186(2)  .8706(3)  -.0281(2)  .0563(10) Uani d . 1 . . C
  H9  .4006  .8737  -.0779  .068 Uiso calc R 1 . . H
  C10  .4304(2)  .7987(2)  .0040(2)  .0503(10) Uani d . 1 . . C
  H10  .4193  .7523  -.0230  .060 Uiso calc R 1 . . H
  C11  .5264(3)  .5147(4)  .2526(5)  .0482(19) Uani d P  .50 . -1 C
  C12  .4826(6)  .4549(6)  .2915(5)  .076(3) Uani d P  .50 A -1 C
  H12  .4858  .4606  .3477  .091 Uiso calc PR  .50 A -1 H
  C13  .4975(8)  .3697(6)  .2677(4)  .037(4) Uani d P  .50 A -1 C
  C14  .5005(5)  .3119(9)  .3216(7)  .042(4) Uani d P  .50 A -1 C
  H14  .4989  .3238  .3741  .050 Uiso calc PR  .50 A -1 H
  C15  .5062(14)  .2333(16)  .2955(15)  .069(8) Uani d P  .50 A -1 C
  H15  .5100  .1917  .3309  .083 Uiso calc PR  .50 A -1 H
  C16  .5063(13)  .2180(14)  .2221(13)  .071(11) Uani d P  .50 A -1 C
  H16  .5137  .1653  .2068  .086 Uiso calc PR  .50 A -1 H
  C17  .4967(8)  .2723(10)  .1675(10)  .053(4) Uani d P  .50 A -1 C
  H17  .4909  .2590  .1157  .064 Uiso calc PR  .50 A -1 H
  C18  .4960(6)  .3492(8)  .1932(8)  .036(3) Uani d P  .50 A -1 C
  H18  .4944  .3900  .1567  .043 Uiso calc PR  .50 A -1 H
  C31  .83151(19)  .9095(2)  .3872(2)  .0461(9) Uani d . 1 . . C
  H31A  .8715  .8762  .3983  .055 Uiso calc R 1 . . H
  H31B  .8466  .9510  .3519  .055 Uiso calc R 1 . . H
  C32  .8094(3)  .9481(2)  .4600(2)  .0624(12) Uani d . 1 . . C
  H32A  .8022  .9081  .4998  .075 Uiso calc R 1 . . H
  H32B  .7662  .9768  .4522  .075 Uiso calc R 1 . . H
  C33  .8663(3) 1.0058(3)  .4843(3)  .0884(18) Uani d . 1 . . C
  H33A  .9106  .9781  .4842  .106 Uiso calc R 1 . . H
  H33B  .8691 1.0492  .4472  .106 Uiso calc R 1 . . H
  C34  .8533(4) 1.0384(4)  .5607(4)  .126(3) Uani d . 1 . . C
  H34A  .8894 1.0756  .5738  .189 Uiso calc R 1 . . H
  H34B  .8526  .9957  .5979  .189 Uiso calc R 1 . . H
  H34C  .8093 1.0653  .5610  .189 Uiso calc R 1 . . H
  C41  .71599(18)  .9076(2)  .3270(2)  .0435(8) Uani d . 1 . . C
  H41A  .6847  .8740  .2974  .052 Uiso calc R 1 . . H
  H41B  .6924  .9220  .3745  .052 Uiso calc R 1 . . H
  C42  .7292(2)  .9821(3)  .2821(3)  .0661(12) Uani d . 1 . . C
  H42A  .7484  .9682  .2320  .079 Uiso calc R 1 . . H
  H42B  .7631 1.0145  .3091  .079 Uiso calc R 1 . . H
  C43  .6643(2) 1.0294(3)  .2709(3)  .0671(12) Uani d . 1 . . C
  H43A  .6413 1.0358  .3203  .081 Uiso calc R 1 . . H
  H43B  .6763 1.0823  .2520  .081 Uiso calc R 1 . . H
  C44  .6163(3)  .9918(3)  .2166(3)  .0921(18) Uani d . 1 . . C
  H44A  .6005  .9419  .2374  .138 Uiso calc R 1 . . H
  H44B  .6397  .9824  .1684  .138 Uiso calc R 1 . . H
  H44C  .5773 1.0265  .2081  .138 Uiso calc R 1 . . H
  C51  .81340(17)  .8282(2)  .27666(19)  .0421(8) Uani d . 1 . . C
  H51A  .8259  .8730  .2439  .051 Uiso calc R 1 . . H
  H51B  .8561  .8017  .2919  .051 Uiso calc R 1 . . H
  C52  .77127(18)  .7716(3)  .2311(2)  .0513(10) Uani d . 1 . . C
  H52A  .7599  .7256  .2629  .062 Uiso calc R 1 . . H
  H52B  .7281  .7973  .2163  .062 Uiso calc R 1 . . H
  C53  .8079(2)  .7444(3)  .1612(2)  .0544(10) Uani d . 1 . . C
  H53A  .8514  .7194  .1759  .065 Uiso calc R 1 . . H
  H53B  .8185  .7902  .1289  .065 Uiso calc R 1 . . H
  C54  .7654(2)  .6867(3)  .1168(2)  .0610(12) Uani d . 1 . . C
  H54B  .7581  .6394  .1472  .091 Uiso calc R 1 . . H
  H54A  .7891  .6728  .0699  .091 Uiso calc R 1 . . H
  H54C  .7214  .7104  .1045  .091 Uiso calc R 1 . . H
  C61  .75488(19)  .7932(2)  .39740(19)  .0416(8) Uani d . 1 . . C
  H61A  .7305  .8158  .4413  .050 Uiso calc R 1 . . H
  H61B  .7219  .7610  .3687  .050 Uiso calc R 1 . . H
  C62  .8101(2)  .7405(2)  .4264(2)  .0526(10) Uani d . 1 . . C
  H62A  .8399  .7702  .4613  .063 Uiso calc R 1 . . H
  H62B  .8383  .7220  .3835  .063 Uiso calc R 1 . . H
  C63  .7804(3)  .6709(3)  .4672(3)  .0642(12) Uani d . 1 . . C
  H63A  .7573  .6363  .4303  .077 Uiso calc R 1 . . H
  H63B  .7459  .6893  .5041  .077 Uiso calc R 1 . . H
  C64  .8348(3)  .6252(3)  .5082(4)  .103(2) Uani d . 1 . . C
  H64A  .8145  .5792  .5324  .155 Uiso calc R 1 . . H
  H64B  .8559  .6585  .5469  .155 Uiso calc R 1 . . H
  H64C  .8696  .6082  .4720  .155 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
  V1  .0297(3)  .0336(3)  .0337(3)  -.0011(2)  .0004(2)  .0004(2)
  O1  .0365(12)  .0364(13)  .0517(14)  -.0064(10)  .0022(10)  .0036(11)
  N1  .0406(14)  .0392(17)  .0336(14)  -.0022(12)  .0016(12)  .0026(13)
  C1  .053(2)  .035(2)  .0334(18)  .0023(16)  .0016(16)  -.0028(15)
  O2  .0375(12)  .0493(15)  .0393(13)  .0053(11)  -.0024(10)  .0027(11)
  C2  .0428(18)  .0383(19)  .0276(16)  -.0008(15)  -.0022(14)  -.0006(14)
  O3  .0356(12)  .0419(14)  .0394(13)  .0047(10)  .0023(10)  .0058(11)
  O4  .0429(13)  .0509(15)  .0385(13)  .0107(11)  .0010(11)  -.0047(12)
  O5  .0337(11)  .0356(13)  .0281(11)  .0032(9)  -.0021(9)  -.0001(10)
  C5  .0346(16)  .044(2)  .0318(16)  .0017(15)  .0003(13)  .0001(15)
  O6  .0731(18)  .0633(18)  .0304(13)  .0188(15)  .0026(12)  -.0054(12)
  C6  .052(2)  .042(2)  .0385(19)  .0011(17)  -.0006(16)  .0014(16)
  C7  .065(3)  .043(2)  .055(2)  .0013(19)  .006(2)  -.0002(19)
  O7  .0360(14)  .083(3)  .111(3)  -.0040(15)  .0001(16)  -.031(2)
  C8  .057(2)  .054(3)  .059(2)  .011(2)  .002(2)  .019(2)
  O8  .055(2)  .037(2)  .062(2)  .000  -.0204(18)  .000
  C9  .059(2)  .064(3)  .046(2)  .007(2)  -.0118(19)  .013(2)
  C10  .058(2)  .054(2)  .039(2)  .0027(19)  -.0101(17)  .0029(18)
  C11  .035(3)  .038(4)  .072(5)  .004(3)  -.009(4)  .002(4)
  C12  .122(9)  .063(6)  .043(5)  -.022(6)  -.004(5)  .003(4)
  C13  .059(5)  .029(4)  .022(12)  -.011(4)  -.014(10)  .006(4)
  C14  .037(4)  .060(14)  .027(7)  -.011(9)  .001(3)  .032(10)
  C15  .068(11)  .085(18)  .055(13)  -.027(11)  -.006(11)  .047(10)
  C16  .049(10)  .041(6)  .12(3)  .007(8)  .011(12)  -.013(9)
  C17  .053(6)  .075(13)  .032(8)  .015(8)  .010(5)  -.015(8)
  C18  .040(5)  .045(9)  .022(9)  .001(6)  .006(5)  -.004(6)
  C31  .053(2)  .040(2)  .044(2)  -.0088(17)  -.0102(17)  .0015(17)
  C32  .098(3)  .043(2)  .046(2)  -.001(2)  -.009(2)  -.0035(19)
  C33  .120(4)  .061(3)  .085(4)  .018(3)  -.052(3)  -.020(3)
  C34  .194(7)  .080(4)  .104(5)  .036(5)  -.076(5)  -.031(4)
  C41  .0414(18)  .044(2)  .045(2)  .0002(16)  .0034(15)  .0076(17)
  C42  .070(3)  .061(3)  .068(3)  -.002(2)  .002(2)  .026(2)
  C43  .071(3)  .060(3)  .071(3)  .000(2)  -.007(2)  .026(2)
  C44  .122(5)  .069(4)  .085(4)  .019(3)  -.032(3)  .003(3)
  C51  .0362(17)  .053(2)  .0367(18)  -.0030(16)  .0037(15)  -.0004(17)
  C52  .0383(18)  .070(3)  .046(2)  -.0120(18)  .0031(16)  -.009(2)
  C53  .050(2)  .077(3)  .036(2)  -.012(2)  .0030(16)  -.004(2)
  C54  .057(2)  .092(3)  .0346(19)  -.014(2)  .0040(17)  -.010(2)
  C61  .051(2)  .038(2)  .0359(17)  -.0039(16)  .0065(16)  .0026(15)
  C62  .066(2)  .041(2)  .050(2)  .0069(19)  .0015(19)  .0053(18)
  C63  .091(3)  .038(2)  .064(3)  .008(2)  .006(2)  .007(2)
  C64  .120(5)  .063(3)  .128(5)  .028(3)  .004(4)  .040(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
  V1 O1 . 1.579(2) yes
  V1 O3 . 1.879(2) yes
  V1 O2 . 1.880(2) yes
  V1 O5 . 1.979(2) yes
  V1 O4 . 1.991(2) yes
  V1 O5 3_655 2.000(2) yes
  N1 C61 . 1.516(4) ?
  N1 C51 . 1.516(4) ?
  N1 C31 . 1.518(4) ?
  N1 C41 . 1.523(4) ?
  C1 O6 . 1.221(4) ?
  C1 O4 . 1.290(4) yes
  C1 C2 . 1.517(5) yes
  O2 O3 . 1.432(3) yes
  C2 O5 . 1.410(4) yes
  C2 C5 . 1.502(5) ?
  C2 H2 . 1.0000 ?
  O5 V1 3_655 2.000(2) ?
  C5 C6 . 1.382(5) ?
  C5 C10 . 1.396(5) ?
  C6 C7 . 1.378(5) ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.378(6) ?
  C7 H7 .  .9500 ?
  O7 C11 3_655 1.378(8) ?
  O7 C12 . 1.576(12) ?
  O7 H7O .  .86(8) ?
  C8 C9 . 1.371(6) ?
  C8 H8 .  .9500 ?
  O8 C11 3_655 1.216(8) ?
  O8 C11 . 1.216(8) ?
  C9 C10 . 1.371(6) ?
  C9 H9 .  .9500 ?
  C10 H10 .  .9500 ?
  C11 O7 3_655 1.378(8) ?
  C11 C12 . 1.501(12) ?
  C12 C13 . 1.541(15) ?
  C12 H12 . 1.0000 ?
  C13 C18 . 1.362(16) ?
  C13 C14 . 1.372(14) ?
  C14 C15 . 1.42(3) ?
  C14 H14 .  .9500 ?
  C15 C16 . 1.32(3) ?
  C15 H15 .  .9500 ?
  C16 C17 . 1.35(4) ?
  C16 H16 .  .9500 ?
  C17 C18 . 1.390(18) ?
  C17 H17 .  .9500 ?
  C18 H18 .  .9500 ?
  C31 C32 . 1.509(6) ?
  C31 H31A .  .9900 ?
  C31 H31B .  .9900 ?
  C32 C33 . 1.550(7) ?
  C32 H32A .  .9900 ?
  C32 H32B .  .9900 ?
  C33 C34 . 1.484(8) ?
  C33 H33A .  .9900 ?
  C33 H33B .  .9900 ?
  C34 H34A .  .9800 ?
  C34 H34B .  .9800 ?
  C34 H34C .  .9800 ?
  C41 C42 . 1.521(5) ?
  C41 H41A .  .9900 ?
  C41 H41B .  .9900 ?
  C42 C43 . 1.523(6) ?
  C42 H42A .  .9900 ?
  C42 H42B .  .9900 ?
  C43 C44 . 1.491(7) ?
  C43 H43A .  .9900 ?
  C43 H43B .  .9900 ?
  C44 H44A .  .9800 ?
  C44 H44B .  .9800 ?
  C44 H44C .  .9800 ?
  C51 C52 . 1.505(5) ?
  C51 H51A .  .9900 ?
  C51 H51B .  .9900 ?
  C52 C53 . 1.503(5) ?
  C52 H52A .  .9900 ?
  C52 H52B .  .9900 ?
  C53 C54 . 1.512(6) ?
  C53 H53A .  .9900 ?
  C53 H53B .  .9900 ?
  C54 H54B .  .9800 ?
  C54 H54A .  .9800 ?
  C54 H54C .  .9800 ?
  C61 C62 . 1.501(5) ?
  C61 H61A .  .9900 ?
  C61 H61B .  .9900 ?
  C62 C63 . 1.507(6) ?
  C62 H62A .  .9900 ?
  C62 H62B .  .9900 ?
  C63 C64 . 1.510(7) ?
  C63 H63A .  .9900 ?
  C63 H63B .  .9900 ?
  C64 H64A .  .9800 ?
  C64 H64B .  .9800 ?
  C64 H64C .  .9800 ?