#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/62/4106277.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_4106277
loop_
_publ_author_name
'Sergey N. Britvin'
'Andriy Lotnyk'
'Lorenz Kienle'
'Sergey V. Krivovichev'
'Wulf Depmeier'
_publ_section_title
;
 Layered Hydrazinium Titanate: Advanced Reductive Adsorbent and Chemical
 Toolkit for Design of Titanium Dioxide Nanomaterials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9516
_journal_page_last               9525
_journal_paper_doi               10.1021/ja202053q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_structural
;
(N2H5)0.56 (Ti1.86 O4)
;
_chemical_formula_sum            'H2.8 N1.12 O4 Ti1.86'
_chemical_formula_weight         171.56
_chemical_name_systematic
;
Hydrazinium (I) Titanium Oxide (0.56/1.86/4)
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.7926(4)
_cell_length_b                   18.458(2)
_cell_length_c                   2.9774(2)
_cell_volume                     208.43(3)
_cod_data_source_file            ja202053q_si_002.cif
_cod_data_source_block           LHT-9
_cod_original_formula_sum        'H2.80 N1.12 O4 Ti1.86'
_cod_database_code               4106277
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, -z'
2 'x, -y, z'
3 '-x, y, z'
4 '-x, -y, -z'
5 '-x, -y, z'
6 '-x, y, -z'
7 'x, -y, -z'
8 'x, y, z'
9 'x+1/2, y+1/2, -z+1/2'
10 'x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, z+1/2'
12 '-x+1/2, -y+1/2, -z+1/2'
13 '-x+1/2, -y+1/2, z+1/2'
14 '-x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, -z+1/2'
16 'x+1/2, 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_occupancy
_atom_site_B_iso_or_equiv
Ti1 Ti 0 0.3048(2) 0.5 0.93(4) 2.5(1)
O1 O 0 0.2208(4) 0 1. 0.8(2)
O2 O 0 0.3619(5) 0 1. 3.0(2)
N1 N 0 0 0.230(5) 0.56(8) 8.7(8)
