#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/69/2106940.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_2106940
loop_
_publ_author_name
'Figgis, B.N.'
'Wadley, L.G.B.'
'Graham, J.'
_publ_section_title
;
 Crystal Structure of Hexaurea Salts of Trivalent Metals. I. Ti(Urea)6(Cl
 O4)3 at Room Temperature
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              187
_journal_page_last               192
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C6 H24 Cl3 N12 O18 Ti'
_chemical_name_systematic        'C6 H24 N12 O18 Cl3 Ti'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.132
_cell_length_b                   18.132
_cell_length_c                   14.149
_cell_volume                     4028.541
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Figgis_ACBCAR_1972_193.cif
_cod_data_source_block           C6H24Cl3N12O18Ti1
_cod_original_formula_sum        'C6 H24 Cl3 N12 O18 Ti1'
_cod_database_code               2106940
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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_U_iso_or_equiv
Cl1 Cl+7 0.3687 0 0.25 1 0.0
N2 N-3 0.1365 -0.0449 0.1241 1 0.0
N1 N-3 0.2369 0.0956 0.1141 1 0.0
O3 O-2 0.4119 0.0577 0.1656 0.5 0.0
O4 O-2 0.4447 0.0311 0.2158 0.5 0.0
C1 C+4 0.1587 0.0342 0.1361 1 0.0
Ti1 Ti+3 0 0 0.25 1 0.0
O2 O-2 0.3527 0.0566 0.3023 1 0.0
O1 O-2 0.1053 0.0565 0.1663 1 0.0
