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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101219.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_8101219
loop_
_publ_author_name
'Ramos Silva, M.'
'Matos Beja, A.'
'Paixão, J. A.'
'Alte da Veiga, L.'
_publ_section_title
;
Crystal structure of L-argininium hexafluorovanadate trihydrate, 
(C₆H₁₅N₄O₂)₃VF₆ · 3H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              178
_journal_page_last               180
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '3(C6 H15 N4 O2), F6 V, 3(H2 O)'
_chemical_formula_structural     '(C6 H15 N4 O2)3 V F6 . 3(H2 O)'
_chemical_formula_sum            'C18 H51 F6 N12 O9 V'
_chemical_formula_weight         744.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.956(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8049(15)
_cell_length_b                   9.0496(15)
_cell_length_c                   17.030(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1652.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.496
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V -0.49986(4) -0.28786(5) -0.74613(2) 0.02691(9) Uani 1 2 a d . . .
F1 F -0.52649(17) -0.43996(19) -0.81841(9) 0.0483(4) Uani 1 2 a d . . .
F2 F -0.48080(15) -0.12140(17) -0.67533(8) 0.0407(3) Uani 1 2 a d . . .
F3 F -0.60280(12) -0.37644(18) -0.67809(8) 0.0368(3) Uani 1 2 a d . . .
F4 F -0.64911(11) -0.18578(17) -0.79884(8) 0.0343(3) Uani 1 2 a d . . .
F5 F -0.40623(12) -0.17668(18) -0.81591(8) 0.0351(3) Uani 1 2 a d . . .
F6 F -0.35660(13) -0.3677(2) -0.69663(9) 0.0488(4) Uani 1 2 a d . . .
N1A N -0.38463(18) -0.4534(3) -0.94243(11) 0.0349(5) Uani 1 2 a d . . .
H1A1 H -0.4385 -0.4498 -0.9092 0.042 Uiso 1 2 a calc R . .
H1A2 H -0.3103 -0.4207 -0.9292 0.042 Uiso 1 2 a calc R . .
N2A N -0.33113(19) -0.5106(3) -1.06406(12) 0.0394(5) Uani 1 2 a d . . .
H2A1 H -0.3498 -0.5449 -1.1111 0.047 Uiso 1 2 a calc R . .
H2A2 H -0.2574 -0.4772 -1.0495 0.047 Uiso 1 2 a calc R . .
C1A C -0.4161(2) -0.5091(3) -1.01393(13) 0.0277(5) Uani 1 2 a d . . .
N3A N -0.52875(17) -0.5611(3) -1.03768(11) 0.0325(5) Uani 1 2 a d . . .
H3A H -0.5432 -0.5885 -1.0863 0.039 Uiso 1 2 a calc R . .
N4A N -0.87583(16) -0.2963(3) -0.84692(10) 0.0316(4) Uani 1 2 a d . . .
H4A1 H -0.8954 -0.3674 -0.8144 0.047 Uiso 1 2 a calc R . .
H4A2 H -0.9185 -0.2149 -0.8387 0.047 Uiso 1 2 a calc R . .
H4A3 H -0.7945 -0.2775 -0.8377 0.047 Uiso 1 2 a calc R . .
C2A C -0.6310(2) -0.5765(3) -0.98964(14) 0.0315(5) Uani 1 2 a d . . .
H2A3 H -0.5967 -0.6056 -0.9366 0.038 Uiso 1 2 a calc R . .
H2A4 H -0.6852 -0.6555 -1.0115 0.038 Uiso 1 2 a calc R . .
C3A C -0.7090(2) -0.4377(3) -0.98414(14) 0.0344(5) Uani 1 2 a d . . .
H3A1 H -0.7302 -0.3956 -1.0364 0.041 Uiso 1 2 a calc R . .
H3A2 H -0.6617 -0.3649 -0.9512 0.041 Uiso 1 2 a calc R . .
C4A C -0.8275(2) -0.4772(3) -0.94872(15) 0.0353(5) Uani 1 2 a d . . .
H4A3 H -0.8046 -0.5319 -0.9001 0.042 Uiso 1 2 a calc R . .
H4A4 H -0.8774 -0.5423 -0.9852 0.042 Uiso 1 2 a calc R . .
C5A C -0.90772(18) -0.3454(3) -0.93059(13) 0.0290(5) Uani 1 2 a d . . .
H5A H -0.8899 -0.2637 -0.9652 0.035 Uiso 1 2 a calc R . .
C6A C -1.04796(19) -0.3800(3) -0.94620(13) 0.0327(5) Uani 1 2 a d . . .
O1A O -1.11231(14) -0.3709(3) -0.89067(9) 0.0409(4) Uani 1 2 a d . . .
O2A O -1.08626(16) -0.4126(4) -1.01561(11) 0.0617(7) Uani 1 2 a d . . .
N1B N -1.6585(2) -0.6748(2) -0.76585(15) 0.0404(5) Uani 1 2 a d . . .
H1B1 H -1.6063 -0.6167 -0.7846 0.048 Uiso 1 2 a calc R . .
H1B2 H -1.7304 -0.6424 -0.7572 0.048 Uiso 1 2 a calc R . .
N2B N -1.71017(19) -0.9019(3) -0.72209(15) 0.0451(6) Uani 1 2 a d . . .
H2B1 H -1.6918 -0.9930 -0.7121 0.054 Uiso 1 2 a calc R . .
H2B2 H -1.7818 -0.8680 -0.7137 0.054 Uiso 1 2 a calc R . .
N3B N -1.51948(18) -0.8700(2) -0.76234(14) 0.0392(5) Uani 1 2 a d . . .
H3B H -1.5048 -0.9593 -0.7466 0.047 Uiso 1 2 a calc R . .
N4B N -1.12821(17) -0.4442(2) -0.72727(12) 0.0296(4) Uani 1 2 a d . . .
H4B1 H -1.1124 -0.4166 -0.7752 0.044 Uiso 1 2 a calc R . .
H4B2 H -1.0758 -0.3987 -0.6908 0.044 Uiso 1 2 a calc R . .
H4B3 H -1.2062 -0.4200 -0.7209 0.044 Uiso 1 2 a calc R . .
C1B C -1.6281(2) -0.8138(3) -0.75039(15) 0.0298(5) Uani 1 2 a d . . .
C2B C -1.4220(2) -0.7969(3) -0.79936(15) 0.0356(5) Uani 1 2 a d . . .
H2B3 H -1.4592 -0.7209 -0.8348 0.043 Uiso 1 2 a calc R . .
H2B4 H -1.3825 -0.8683 -0.8308 0.043 Uiso 1 2 a calc R . .
C3B C -1.3244(2) -0.7278(3) -0.74047(16) 0.0381(6) Uani 1 2 a d . . .
H3B1 H -1.3031 -0.7960 -0.6970 0.046 Uiso 1 2 a calc R . .
H3B2 H -1.3582 -0.6391 -0.7193 0.046 Uiso 1 2 a calc R . .
C4B C -1.2076(2) -0.6886(3) -0.77642(15) 0.0347(5) Uani 1 2 a d . . .
H4B3 H -1.2300 -0.6274 -0.8227 0.042 Uiso 1 2 a calc R . .
H4B4 H -1.1700 -0.7785 -0.7936 0.042 Uiso 1 2 a calc R . .
C5B C -1.11207(19) -0.6064(3) -0.71883(13) 0.0274(5) Uani 1 2 a d . . .
H5B H -1.1270 -0.6332 -0.6650 0.033 Uiso 1 2 a calc R . .
C6B C -0.9786(2) -0.6515(3) -0.72900(14) 0.0298(5) Uani 1 2 a d . . .
O1B O -0.95192(16) -0.7838(2) -0.71203(12) 0.0451(4) Uani 1 2 a d . . .
O2B O -0.90751(15) -0.5591(2) -0.75285(12) 0.0432(5) Uani 1 2 a d . . .
N4C N -0.9647(2) -0.5230(4) -0.38707(13) 0.0527(7) Uani 1 2 a d . B .
H4C1 H -0.9864 -0.6115 -0.4069 0.079 Uiso 1 2 a calc R . .
H4C2 H -1.0301 -0.4806 -0.3692 0.079 Uiso 1 2 a calc R . .
H4C3 H -0.9034 -0.5329 -0.3475 0.079 Uiso 1 2 a calc R . .
C3C C -0.7839(3) -0.6127(4) -0.5104(2) 0.0586(8) Uani 1 2 a d . . .
H3C1 H -0.7923 -0.6918 -0.4730 0.070 Uiso 1 2 a calc R A 1
H3C2 H -0.8544 -0.6195 -0.5514 0.070 Uiso 1 2 a calc R A 1
C4C C -0.7927(3) -0.4671(4) -0.46774(18) 0.0497(7) Uani 1 2 a d . B .
H4C3 H -0.7376 -0.4706 -0.4184 0.060 Uiso 1 2 a calc R . .
H4C4 H -0.7633 -0.3890 -0.4998 0.060 Uiso 1 2 a calc R . .
C5C C -0.9213(3) -0.4289(4) -0.45008(15) 0.0443(6) Uani 1 2 a d . . .
H5C H -0.9181 -0.3271 -0.4304 0.053 Uiso 1 2 a calc R B .
C6C C -1.0203(2) -0.4332(3) -0.52271(14) 0.0379(6) Uani 1 2 a d . B .
O1C O -0.99864(18) -0.3511(3) -0.57949(11) 0.0454(4) Uani 1 2 a d . . .
O2C O -1.1115(2) -0.5151(3) -0.52106(13) 0.0601(6) Uani 1 2 a d . . .
O3 O -0.1753(2) -0.1075(3) -0.75090(13) 0.0519(5) Uani 1 2 a d . . .
H1O3 H -0.147(4) -0.098(6) -0.788(3) 0.078 Uiso 1 2 a d . . .
H2O3 H -0.260(4) -0.128(5) -0.773(2) 0.078 Uiso 1 2 a d . . .
O4 O -0.8292(2) -0.2248(3) -0.67218(15) 0.0569(6) Uani 1 2 a d . . .
H1O4 H -0.784(4) -0.282(6) -0.678(3) 0.085 Uiso 1 2 a d . . .
H2O4 H -0.873(4) -0.272(6) -0.646(3) 0.085 Uiso 1 2 a d . . .
O5 O 0.0081(2) -0.0008(3) -0.84581(12) 0.0491(5) Uani 1 2 a d . . .
H1O5 H 0.022(4) 0.034(5) -0.886(2) 0.074 Uiso 1 2 a d . . .
H2O5 H 0.036(3) 0.077(5) -0.809(2) 0.074 Uiso 1 2 a d . . .
N1Ca N -0.3592(6) -0.4987(8) -0.5587(3) 0.0505(16) Uani 0.456(5) 2 a d P B 1
H1C1 H -0.2794 -0.5035 -0.5488 0.061 Uiso 0.456(5) 2 a calc PR B 1
H1C2 H -0.3929 -0.4478 -0.5983 0.061 Uiso 0.456(5) 2 a calc PR B 1
N2Ca N -0.3923(8) -0.6449(12) -0.4553(5) 0.056(2) Uani 0.456(5) 2 a d P B 1
H2C1 H -0.4368 -0.7026 -0.4299 0.067 Uiso 0.456(5) 2 a calc PR B 1
H2C2 H -0.3134 -0.6377 -0.4412 0.067 Uiso 0.456(5) 2 a calc PR B 1
N3Ca N -0.5608(4) -0.5670(7) -0.5432(3) 0.0457(15) Uani 0.456(5) 2 a d P B 1
H3C H -0.5684 -0.4909 -0.5736 0.055 Uiso 0.456(5) 2 a calc PR B 1
C1Ca C -0.4383(13) -0.577(2) -0.5079(11) 0.056(6) Uani 0.456(5) 2 a d P B 1
C2Ca C -0.6742(12) -0.638(2) -0.5457(6) 0.069(4) Uani 0.456(5) 2 a d P B 1
H2C3 H -0.6517 -0.7384 -0.5305 0.083 Uiso 0.456(5) 2 a calc PR B 1
H2C4 H -0.7036 -0.6423 -0.6018 0.083 Uiso 0.456(5) 2 a calc PR B 1
N1Cb N -0.4293(5) -0.5444(7) -0.5767(3) 0.0503(14) Uani 0.544(5) 2 a d P B 2
H1C3 H -0.4911 -0.5356 -0.6133 0.060 Uiso 0.544(5) 2 a calc PR B 2
H1C4 H -0.3550 -0.5240 -0.5867 0.060 Uiso 0.544(5) 2 a calc PR B 2
N2Cb N -0.3478(6) -0.6001(12) -0.4507(5) 0.062(2) Uani 0.544(5) 2 a d P B 2
H2C3 H -0.2723 -0.5804 -0.4582 0.075 Uiso 0.544(5) 2 a calc PR B 2
H2C4 H -0.3641 -0.6296 -0.4051 0.075 Uiso 0.544(5) 2 a calc PR B 2
N3Cb N -0.5575(4) -0.6218(6) -0.4861(2) 0.0440(13) Uani 0.544(5) 2 a d P B 2
H3C3 H -0.5578 -0.6166 -0.4357 0.053 Uiso 0.544(5) 2 a calc PR B 2
C1Cb C -0.4461(11) -0.5838(14) -0.5140(8) 0.037(3) Uani 0.544(5) 2 a d P B 2
C2Cb C -0.6523(9) -0.6605(10) -0.5228(6) 0.053(2) Uani 0.544(5) 2 a d P B 2
H2C5 H -0.6523 -0.7675 -0.5192 0.064 Uiso 0.544(5) 2 a calc PR B 2
H2C6 H -0.6440 -0.6373 -0.5775 0.064 Uiso 0.544(5) 2 a calc PR B 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 F6 1.8201(15) . ?
V1 F1 1.8457(16) . ?
V1 F3 1.8800(13) . ?
V1 F2 1.9249(15) . ?
V1 F5 1.9336(14) . ?
V1 F4 1.9772(13) . ?
N1A C1A 1.324(3) . ?
N1A H1A1 0.8600 . ?
N1A H1A2 0.8600 . ?
N2A C1A 1.327(3) . ?
N2A H2A1 0.8600 . ?
N2A H2A2 0.8600 . ?
C1A N3A 1.322(3) . ?
N3A C2A 1.459(3) . ?
N3A H3A 0.8600 . ?
N4A C5A 1.493(3) . ?
N4A H4A1 0.8900 . ?
N4A H4A2 0.8900 . ?
N4A H4A3 0.8900 . ?
C2A C3A 1.522(4) . ?
C2A H2A3 0.9700 . ?
C2A H2A4 0.9700 . ?
C3A C4A 1.522(3) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.528(3) . ?
C4A H4A3 0.9700 . ?
C4A H4A4 0.9700 . ?
C5A C6A 1.538(3) . ?
C5A H5A 0.9800 . ?
C6A O2A 1.240(3) . ?
C6A O1A 1.242(3) . ?
N1B C1B 1.318(3) . ?
N1B H1B1 0.8600 . ?
N1B H1B2 0.8600 . ?
N2B C1B 1.326(3) . ?
N2B H2B1 0.8600 . ?
N2B H2B2 0.8600 . ?
N3B C1B 1.318(3) . ?
N3B C2B 1.452(3) . ?
N3B H3B 0.8600 . ?
N4B C5B 1.483(3) . ?
N4B H4B1 0.8900 . ?
N4B H4B2 0.8900 . ?
N4B H4B3 0.8900 . ?
C2B C3B 1.501(3) . ?
C2B H2B3 0.9700 . ?
C2B H2B4 0.9700 . ?
C3B C4B 1.509(3) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C5B 1.528(3) . ?
C4B H4B3 0.9700 . ?
C4B H4B4 0.9700 . ?
C5B C6B 1.529(3) . ?
C5B H5B 0.9800 . ?
C6B O2B 1.237(3) . ?
C6B O1B 1.256(3) . ?
N4C C5C 1.489(4) . ?
N4C H4C1 0.8900 . ?
N4C H4C2 0.8900 . ?
N4C H4C3 0.8900 . ?
C3C C2C 1.410(14) . ?
C3C C4C 1.513(5) . ?
C3C C2C 1.525(10) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C C5C 1.496(4) . ?
C4C H4C3 0.9700 . ?
C4C H4C4 0.9700 . ?
C5C C6C 1.535(4) . ?
C5C H5C 0.9800 . ?
C6C O2C 1.236(4) . ?
C6C O1C 1.264(3) . ?
O3 H1O3 0.74(4) . ?
O3 H2O3 0.97(4) . ?
O4 H1O4 0.73(5) . ?
O4 H2O4 0.82(5) . ?
O5 H1O5 0.78(4) . ?
O5 H2O5 0.96(5) . ?
N1C C1C 1.472(19) . ?
N1C H1C1 0.8600 . ?
N1C H1C2 0.8600 . ?
N2C C1C 1.15(2) . ?
N2C H2C1 0.8600 . ?
N2C H2C2 0.8600 . ?
N3C C2C 1.379(16) . ?
N3C C1C 1.389(17) . ?
N3C H3C 0.8600 . ?
C2C H2C3 0.9700 . ?
C2C H2C4 0.9700 . ?
N1C C1C 1.162(14) . ?
N1C H1C3 0.8600 . ?
N1C H1C4 0.8600 . ?
N2C C1C 1.425(13) . ?
N2C H2C3 0.8600 . ?
N2C H2C4 0.8600 . ?
N3C C2C 1.186(10) . ?
N3C C1C 1.390(14) . ?
N3C H3C3 0.8600 . ?
C2C H2C5 0.9700 . ?
C2C H2C6 0.9700 . ?
