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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/8/10/08/8100870.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_8100870
loop_
_publ_author_name
'Dadachov, M.S.'
'Tang, L.Q.'
'Zou, X.D.'
_publ_section_title
;
Crystal structure of dipiperazine decafluorooxodititanate dihydrate, 
(C₄H₁₂N₂)₂[Ti₂F₁₀O] · 2H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              141
_journal_page_last               142
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C4 H12 N2)2 [Ti2 F10 O] . 2H2 O'
_chemical_formula_sum            'C8 H28 F10 N4 O3 Ti2'
_chemical_formula_weight         514.14
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 91.852(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.623(5)
_cell_length_b                   13.717(5)
_cell_length_c                   13.110(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1909.3(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.789
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.63489(4) 0.26263(4) -0.19814(4) 0.01989(17) Uani 1 4 d . . .
Ti2 Ti 0.30471(5) 0.25369(4) -0.24981(4) 0.02045(17) Uani 1 4 d . . .
F1 F 0.61745(19) 0.13071(14) -0.15976(17) 0.0491(6) Uani 1 4 d . . .
F2 F 0.66165(15) 0.22010(14) -0.33150(13) 0.0321(4) Uani 1 4 d . . .
F3 F 0.67636(19) 0.38895(14) -0.23147(17) 0.0492(6) Uani 1 4 d . . .
F4 F 0.6304(2) 0.29594(18) -0.05917(15) 0.0543(6) Uani 1 4 d . . .
F5 F 0.81705(16) 0.24187(16) -0.17882(15) 0.0459(6) Uani 1 4 d . . .
F6 F 0.27385(16) 0.22088(14) -0.11271(13) 0.0334(5) Uani 1 4 d . . .
F7 F 0.3435(2) 0.12199(14) -0.27480(17) 0.0479(6) Uani 1 4 d . . .
F8 F 0.3148(2) 0.27618(18) -0.38910(15) 0.0534(6) Uani 1 4 d . . .
F9 F 0.24515(19) 0.37793(14) -0.22698(18) 0.0529(6) Uani 1 4 d . . .
F10 F 0.12781(17) 0.21436(17) -0.27179(15) 0.0457(6) Uani 1 4 d . . .
O11 O 0.46834(19) 0.28201(16) -0.21983(18) 0.0324(5) Uani 1 4 d . . .
N1 N -0.0868(2) 0.2264(2) -0.3783(2) 0.0398(8) Uani 1 4 d . . .
H1A H -0.0188 0.2228 -0.3358 0.052(6) Uiso 1 4 calc R . .
H1B H -0.1557 0.2166 -0.3414 0.052(6) Uiso 1 4 calc R . .
N2 N 0.0269(2) 0.2651(2) -0.5665(2) 0.0374(7) Uani 1 4 d . . .
H2A H 0.0955 0.2750 -0.6038 0.052(6) Uiso 1 4 calc R . .
H2B H -0.0413 0.2688 -0.6088 0.052(6) Uiso 1 4 calc R . .
C1 C -0.0793(3) 0.1496(3) -0.4568(3) 0.0394(9) Uani 1 4 d . . .
H1C H -0.1551 0.1502 -0.5000 0.044(2) Uiso 1 4 calc R . .
H1D H -0.0725 0.0863 -0.4242 0.044(2) Uiso 1 4 calc R . .
C2 C 0.0336(3) 0.1669(3) -0.5205(3) 0.0403(9) Uani 1 4 d . . .
H2C H 0.1099 0.1612 -0.4782 0.044(2) Uiso 1 4 calc R . .
H2D H 0.0364 0.1181 -0.5739 0.044(2) Uiso 1 4 calc R . .
C3 C -0.0932(4) 0.3247(3) -0.4251(3) 0.0495(10) Uani 1 4 d . . .
H3A H -0.0963 0.3737 -0.3719 0.044(2) Uiso 1 4 calc R . .
H3B H -0.1693 0.3302 -0.4676 0.044(2) Uiso 1 4 calc R . .
C4 C 0.0198(3) 0.3419(3) -0.4887(3) 0.0425(9) Uani 1 4 d . . .
H4A H 0.0132 0.4052 -0.5214 0.044(2) Uiso 1 4 calc R . .
H4B H 0.0957 0.3413 -0.4455 0.044(2) Uiso 1 4 calc R . .
N3 N 0.5143(2) 0.58678(18) -0.0599(2) 0.0274(6) Uani 1 4 d . . .
H3C H 0.4650 0.6296 -0.0279 0.044(2) Uiso 1 4 calc R . .
H3D H 0.5484 0.6177 -0.1130 0.044(2) Uiso 1 4 calc R . .
C5 C 0.3832(3) 0.4470(2) -0.0120(3) 0.0308(8) Uani 1 4 d . . .
H5A H 0.3248 0.4876 0.0244 0.044(2) Uiso 1 4 calc R . .
H5B H 0.3372 0.3911 -0.0389 0.044(2) Uiso 1 4 calc R . .
C6 C 0.4364(3) 0.5040(2) -0.0985(3) 0.0305(8) Uani 1 4 d . . .
H6A H 0.4875 0.4614 -0.1392 0.044(2) Uiso 1 4 calc R . .
H6B H 0.3679 0.5287 -0.1420 0.044(2) Uiso 1 4 calc R . .
N4 N 0.4452(2) 0.09336(18) -0.0194(2) 0.0273(6) Uani 1 4 d . . .
H4C H 0.4908 0.1146 -0.0716 0.044(2) Uiso 1 4 calc R . .
H4D H 0.3889 0.1400 -0.0049 0.044(2) Uiso 1 4 calc R . .
C7 C 0.4701(3) -0.0768(2) -0.0711(3) 0.0332(8) Uani 1 4 d . . .
H7A H 0.4251 -0.1365 -0.0879 0.044(2) Uiso 1 4 calc R . .
H7B H 0.5197 -0.0591 -0.1291 0.044(2) Uiso 1 4 calc R . .
C8 C 0.3773(3) 0.0030(2) -0.0504(3) 0.0294(8) Uani 1 4 d . . .
H8A H 0.3256 0.0155 -0.1114 0.044(2) Uiso 1 4 calc R . .
H8B H 0.3224 -0.0171 0.0034 0.044(2) Uiso 1 4 calc R . .
OW1 O 0.8811(3) 0.4977(3) -0.1702(4) 0.0891(12) Uani 1 4 d D . .
OW2 O 0.1294(6) 0.5261(4) -0.3385(5) 0.155(2) Uani 1 4 d D . .
HW1A H 0.874(7) 0.559(3) -0.201(5) 0.17(3) Uiso 1 4 d D . .
HW1B H 0.938(9) 0.457(5) -0.205(7) 0.31(7) Uiso 1 4 d D . .
HW2A H 0.0479(19) 0.4966(19) -0.324(2) 0.015(8) Uiso 1 4 d D . .
HW2B H 0.148(3) 0.554(2) -0.2701(17) 0.029(10) Uiso 1 4 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 O11 1.803(2) . ?
Ti1 F3 1.844(2) . ?
Ti1 F2 1.8735(19) . ?
Ti1 F4 1.880(2) . ?
Ti1 F1 1.889(2) . ?
Ti1 F5 1.964(2) . ?
Ti2 O11 1.812(2) . ?
Ti2 F9 1.846(2) . ?
Ti2 F8 1.858(2) . ?
Ti2 F7 1.884(2) . ?
Ti2 F6 1.8918(19) . ?
Ti2 F10 1.967(2) . ?
N1 C1 1.477(5) . ?
N1 C3 1.481(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C4 1.470(5) . ?
N2 C2 1.477(5) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C1 C2 1.502(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.502(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N3 C6 1.484(4) . ?
N3 C5 1.490(4) 3_665 ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
C5 N3 1.490(4) 3_665 ?
C5 C6 1.503(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N4 C7 1.483(4) 3_655 ?
N4 C8 1.484(4) . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
C7 N4 1.483(4) 3_655 ?
C7 C8 1.505(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
OW1 HW1A 0.93(2) . ?
OW1 HW1B 0.94(2) . ?
OW2 HW2A 0.980(16) . ?
OW2 HW2B 0.991(17) . ?
