#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:59:35 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300330.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_4300330
loop_
_publ_author_name
'Adams, Nico'
'Bigmore, Helen R.'
'Blundell, Timothy L.'
'Boyd, Catherine L.'
'Dubberley, Stuart R.'
'Sealey, Andrew J.'
'Cowley, Andrew R.'
'Skinner, Michael E. G.'
'Mountford, Philip'
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C7 H21 Cl2 N3 Ti1 '
_chemical_formula_sum            'C7 H21 Cl2 N3 Ti'
_chemical_formula_weight         266.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 128.78(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.913(1)
_cell_length_b                   9.101(1)
_cell_length_c                   12.044(1)
_cell_measurement_temperature    175
_cell_volume                     1445.1
_diffrn_ambient_temperature      175
_exptl_crystal_density_diffrn    1.22
_cod_duplicate_entry             4301055
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H21 Cl2 N3 Ti1'
_cod_database_code               4300330
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Ti1 1.0000 0.48069(5) 0.2500 0.0300 1.0000 Uani
Cl1 0.89576(4) 0.38105(7) 0.01857(5) 0.0530 1.0000 Uani
N1 1.00000(1) 0.6645(3) 0.25000(1) 0.0560 1.0000 Uani
N2 0.87263(12) 0.44813(18) 0.25425(18) 0.0400 1.0000 Uani
C1 1.0277(3) 0.8207(4) 0.2870(5) 0.0641 0.5000 Uani
C2 0.9673(4) 0.8902(3) 0.3178(6) 0.1176 1.0000 Uani
C3 0.77790(16) 0.5250(3) 0.1410(3) 0.0577 1.0000 Uani
C4 0.85044(19) 0.2951(3) 0.2640(3) 0.0611 1.0000 Uani
H1 0.89677 0.4901 0.33476 0.0511 1.0000 Uiso
H11 1.0980 0.8324 0.3786 0.0693 0.5000 Uiso
H21 0.9877 0.9957 0.3423 0.1806 0.5000 Uiso
H22 0.9787 0.8395 0.4004 0.1806 0.5000 Uiso
H23 0.8939 0.8841 0.2329 0.1806 0.5000 Uiso
H211 0.9485 0.9960 0.2925 0.1806 0.5000 Uiso
H212 1.0352 0.8828 0.4141 0.1806 0.5000 Uiso
H213 0.9154 0.8395 0.3189 0.1806 0.5000 Uiso
H31 0.72483 0.5040 0.1515 0.0721 1.0000 Uiso
H32 0.79067 0.6332 0.1490 0.0721 1.0000 Uiso
H33 0.75402 0.4898 0.0458 0.0721 1.0000 Uiso
H41 0.79190 0.2920 0.2653 0.0813 1.0000 Uiso
H42 0.91135 0.2501 0.3535 0.0813 1.0000 Uiso
H43 0.83295 0.2389 0.1799 0.0813 1.0000 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . Cl1 . 2.3544(5) yes
Ti1 . Cl1 5_755 2.3544(5) yes
Ti1 . N1 . 1.672(2) yes
Ti1 . N2 . 2.2067(17) yes
Ti1 . N2 5_755 2.2067(17) yes
N1 . C1 . 1.476(5) yes
N1 . C1 5_755 1.476(5) yes
N2 . C3 . 1.476(3) yes
N2 . C4 . 1.466(3) yes
N2 . H1 . 0.870 no
Cl1 . H1 6_564 2.51 no
C1 . C2 . 1.433(4) yes
C1 . C2 5_755 1.461(4) yes
