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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001419
loop_
_publ_author_name
'Arrieta, J. M.'
'Arnaiz, A. R.'
'Santiago, C.'
'Lorente, L.'
'Zúñiga, F. J.'
'Madariaga, G.'
'Germain, G.'
'Vlassi, M.'
_publ_section_title
;
 Structure of hexakis(3-methylpyridinium) decavanadate
 bis(3-methylpyridinium perchlorate) dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1417
_journal_page_last               1421
_journal_paper_doi               10.1107/S0108270193001362
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C48 H64 Cl2 N8 O36 V10,2(H2 O1)'
_chemical_formula_sum            'C48 H68 Cl2 N8 O38 V10'
_chemical_formula_weight         1945.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.11(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.580(2)
_cell_length_b                   26.262(5)
_cell_length_c                   11.340(4)
_cell_volume                     3560.9(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.38
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_meas      1.80(10)
_exptl_crystal_F_000             1960
_cod_data_source_file            ab1007.cif
_cod_data_source_block           ab1007a
_cod_original_cell_volume        3561(2)
_cod_database_code               2001419
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V(1) .62170(10) .02780(10) .05750(10)
V(2) .53370(10) .11350(10) -.13450(10)
V(3) .30390(10) .06080(10) -.24260(10)
V(4) .39280(10) .08600(10) .03880(10)
V(5) .48240(10) -.00080(10) .23400(10)
O(1) .5374(4) .0578(2) .1586(4)
O(2) .2762(4) .0894(2) -.1027(5)
O(3) .6447(4) -.0150(2) -.0716(5)
O(4) .7327(4) .0070(2) .1744(5)
O(5) .4328(4) .0284(2) .3295(5)
O(6) .4761(4) .1339(2) -.0102(5)
O(7) .5901(5) .1639(2) -.1649(5)
O(8) .1882(4) .0715(2) -.3496(5)
O(9) .3502(5) .1162(2) .1379(5)
O(10) .6195(4) -.0183(2) .3241(5)
O(11) .6598(4) .0831(2) .0075(5)
O(12) .3925(4) .1142(2) -.2542(5)
O(13) .4642(4) .0371(2) -.0830(5)
O(14) .4205(4) -.0646(2) .2311(5)
N(1) .1736(6) -.0050(3) .1239(7)
H(1) .263(10) .000(4) .097(11)
C(12) .1482(7) .0238(4) .2104(9)
C(13) .0553(8) .0127(4) .2447(9)
C(14) -.0112(8) -.0269(5) .1887(10)
C(15) .0150(7) -.0569(4) .0976(10)
C(16) .1085(7) -.0444(4) .0658(9)
C(17) .0273(10) .0443(5) .3453(10)
N(2) .6266(7) .1443(3) .2705(8)
H(2) .568(10) .106(5) .223(11)
C(22) .5834(9) .1616(4) .3564(10)
C(23) .6268(10) .2053(4) .4253(9)
C(24) .7166(10) .2284(4) .4037(11)
C(25) .7642(10) .2104(4) .3140(11)
C(26) .7159(10) .1672(4) .2485(10)
C(27) .5740(11) .2243(5) .5232(10)
N(3) .7089(6) .0867(3) -.3628(7)
H(3) .659(10) .074(5) -.284(11)
C(32) .7899(7) .1209(4) -.3129(8)
C(33) .8744(8) .1293(3) -.3645(9)
C(34) .8709(8) .1013(4) -.4701(9)
C(35) .7859(8) .0666(4) -.5211(8)
C(36) .7059(7) .0591(4) -.4630(8)
C(37) .9702(9) .1659(4) -.3047(10)
N(4) .2779(9) .2990(4) .3440(10)
H(4) .262(10) .345(5) .332(11)
C(42) .2185(10) .2756(5) .4118(10)
C(43) .2057(10) .2223(5) .3965(12)
C(44) .2571(10) .1979(4) .3146(11)
C(45) .3158(10) .2237(5) .2566(12)
C(46) .3259(10) .2761(5) .2703(11)
C(47) .1399(12) .1941(6) .4617(13)
O(W1) .4065(7) .1089(3) .4905(6)
Cl(1) .9667(2) .17640(10) .0832(3)
O(2D) .918(5) .1311(13) .145(4)
O(3D) .957(6) .170(4) .214(7)
O(3E) .957(10) .240(5) .094(15)
O(4C) .980(3) .2241(13) .007(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(12) 1.350(10)
N(1) C(16) 1.360(10)
C(12) C(13) 1.37(2)
C(13) C(14) 1.36(2)
C(13) C(17) 1.54(2)
C(14) C(15) 1.42(2)
C(15) C(16) 1.37(2)
N(2) C(22) 1.33(2)
N(2) C(26) 1.36(2)
C(22) C(23) 1.400(10)
C(23) C(24) 1.37(2)
C(23) C(27) 1.54(2)
C(24) C(25) 1.40(2)
C(25) C(26) 1.38(2)
N(3) C(32) 1.340(10)
N(3) C(36) 1.340(10)
C(32) C(33) 1.38(2)
C(33) C(34) 1.390(10)
C(33) C(37) 1.530(10)
C(34) C(35) 1.390(10)
C(35) C(36) 1.38(2)
N(4) C(42) 1.37(2)
N(4) C(46) 1.32(2)
C(42) C(43) 1.41(2)
C(43) C(44) 1.44(2)
C(43) C(47) 1.47(2)
C(44) C(45) 1.32(2)
C(45) C(46) 1.39(2)
