#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:59:35 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300331.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_4300331
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         ' C10 H19 Cl2 N3 Ti1 '
_chemical_formula_sum            'C10 H19 Cl2 N3 Ti'
_chemical_formula_weight         300.08
_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                 131.01(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.260(1)
_cell_length_b                   10.303(1)
_cell_length_c                   11.935(1)
_cell_measurement_temperature    150
_cell_volume                     1508.8
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.321
_cod_duplicate_entry             4301056
_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        'C10 H19 Cl2 N3 Ti1'
_cod_database_code               4300331
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 0.5000 -0.01106(2) 0.2500 0.0179 1.0000 Uani
Cl1 0.39464(3) -0.10632(3) 0.01451(3) 0.0328 1.0000 Uani
N1 0.35899(8) -0.03095(11) 0.23667(11) 0.0276 1.0000 Uani
N2 0.5000 0.15417(13) 0.2500 0.0246 1.0000 Uani
C1 0.26453(11) 0.0503(2) 0.11935(17) 0.0477 1.0000 Uani
C2 0.32435(15) -0.16373(17) 0.2351(2) 0.0519 1.0000 Uani
C3 0.5000 0.28809(15) 0.2500 0.0212 1.0000 Uani
C4 0.5327(1) 0.35754(11) 0.18373(13) 0.0263 1.0000 Uani
C5 0.53292(11) 0.49204(12) 0.18502(15) 0.0301 1.0000 Uani
C6 0.5000 0.56024(16) 0.2500 0.0307 1.0000 Uani
H1 0.3859 -0.0005 0.3228 0.0379 1.0000 Uiso
H11 0.2903 0.1396 0.1230 0.0583 1.0000 Uiso
H12 0.2277 0.0107 0.0199 0.0583 1.0000 Uiso
H13 0.2118 0.0553 0.1360 0.0583 1.0000 Uiso
H21 0.3895 -0.2163 0.3151 0.0801 1.0000 Uiso
H22 0.2880 -0.2047 0.1364 0.0801 1.0000 Uiso
H23 0.2721 -0.1602 0.2525 0.0801 1.0000 Uiso
H41 0.5558 0.3098 0.1355 0.0365 1.0000 Uiso
H51 0.5571 0.5406 0.1385 0.0422 1.0000 Uiso
H61 0.5000 0.6573 0.2500 0.0398 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 . 2.3406(3) yes
Ti1 . Cl1 5_655 2.3406(3) yes
Ti1 . N1 . 2.201(1) yes
Ti1 . N1 5_655 2.201(1) yes
Ti1 . N2 . 1.7024(14) yes
N1 . C1 . 1.482(2) yes
N1 . C2 . 1.4748(18) yes
N1 . H1 . 0.870 no
N2 . C3 . 1.380(2) yes
C3 . C4 . 1.4040(14) yes
C3 . C4 5_655 1.4040(14) yes
C4 . C5 . 1.3858(17) yes
C5 . C6 . 1.3881(16) yes
