#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101009.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_8101009
loop_
_publ_author_name
'Tang, L.Q.'
'Dadachov, M.S.'
'Zou, X.D.'
_publ_section_title
;
Crystal structure of dipyridine oxonium undecafluorodititanate hydrate, 
(C₅H₆N)₂(H₃O)[Ti₂F₁₁] · H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              387
_journal_page_last               388
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C5H6N)2(H3O).[Ti2 F11] . H2O'
_chemical_formula_sum            'C5 H8.5 F5.5 N O Ti'
_chemical_formula_weight         251.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.733(5)
_cell_angle_beta                 85.250(5)
_cell_angle_gamma                86.692(5)
_cell_formula_units_Z            1
_cell_length_a                   6.684(5)
_cell_length_b                   8.215(5)
_cell_length_c                   8.345(5)
_cell_measurement_temperature    293(2)
_cell_volume                     454.1(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.836
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C5 H8.50 F5.50 N O Ti'
_cod_database_code               8101009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.54540(7) 0.14094(6) 0.29716(5) 0.03151(17) Uani 1 2 d . . .
F1 F 0.2652(3) 0.1354(3) 0.2916(2) 0.0571(5) Uani 1 2 d . . .
F2 F 0.8107(3) 0.1169(3) 0.3195(3) 0.0707(6) Uani 1 2 d . . .
F3 F 0.5104(3) 0.3118(2) 0.4209(2) 0.0627(5) Uani 1 2 d . . .
F4 F 0.5663(3) -0.0514(2) 0.1909(2) 0.0559(5) Uani 1 2 d . . .
F5 F 0.5000 0.0000 0.5000 0.0643(7) Uani 1 1 d S . .
F6 F 0.5681(4) 0.2678(3) 0.1131(2) 0.0872(7) Uani 1 2 d . . .
O O 1.1251(3) 0.1009(3) 1.0115(2) 0.0494(5) Uani 1 2 d D . .
N1 N 1.0855(6) 0.2844(5) 0.6089(4) 0.0840(12) Uani 1 2 d . . .
H1 H 1.1650 0.2326 0.5424 0.101 Uiso 1 2 calc R . .
C1 C 0.8308(6) 0.4462(5) 0.8105(4) 0.0630(10) Uani 1 2 d . . .
H1A H 0.7409 0.5033 0.8787 0.076 Uiso 1 2 calc R . .
C2 C 1.1449(6) 0.4183(5) 0.6657(5) 0.0683(10) Uani 1 2 d . . .
H2 H 1.2730 0.4546 0.6356 0.082 Uiso 1 2 calc R . .
C3 C 0.7780(5) 0.3075(5) 0.7528(4) 0.0629(10) Uani 1 2 d . . .
H3 H 0.6517 0.2678 0.7836 0.075 Uiso 1 2 calc R . .
C4 C 0.9015(7) 0.2292(4) 0.6550(4) 0.0644(10) Uani 1 2 d . . .
H4 H 0.8627 0.1342 0.6163 0.077 Uiso 1 2 calc R . .
C5 C 1.0183(7) 0.5010(4) 0.7670(5) 0.0689(10) Uani 1 2 d . . .
H5 H 1.0582 0.5950 0.8071 0.083 Uiso 1 2 calc R . .
H6 H 1.058(7) 0.001(5) 1.007(7) 0.042(18) Uiso 0.50 2 d PD . .
H7 H 1.167(5) 0.111(4) 1.113(3) 0.071(11) Uiso 1 2 d D . .
H8 H 1.252(4) 0.095(5) 0.948(4) 0.091(14) Uiso 1 2 d D . .
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
Ti1 F6 1.776(2) . ?
Ti1 F2 1.796(2) . ?
Ti1 F3 1.8110(18) . ?
Ti1 F4 1.8745(18) . ?
Ti1 F1 1.880(2) . ?
Ti1 F5 1.9732(10) . ?
F5 Ti1 1.9732(10) 2_656 ?
O H6 0.962(19) . ?
O H7 0.930(18) . ?
O H8 0.961(18) . ?
N1 C2 1.331(5) . ?
N1 C4 1.349(6) . ?
N1 H1 0.8600 . ?
C1 C3 1.352(5) . ?
C1 C5 1.365(6) . ?
C1 H1A 0.9300 . ?
C2 C5 1.346(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.298(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
