#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:59:35 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300335.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_4300335
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         ' C14 H27 Cl2 N3 Ti1, 0.5(C5 H12) '
_chemical_formula_sum            'C16.5 H33 Cl2 N3 Ti'
_chemical_formula_weight         392.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.8053(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5572(2)
_cell_length_b                   11.4410(3)
_cell_length_c                   18.3161(5)
_cell_measurement_temperature    150
_cell_volume                     2196.72(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.186
_cod_duplicate_entry             4301060
_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      'P 21/n'
_cod_original_formula_sum        ' C16.50 H33 Cl2 N3 Ti1 '
_cod_database_code               4300335
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_disorder_group
Ti1 Ti 0.01587(3) 0.47945(3) 0.18012(2) 0.0259 1.0000 Uani . .
Cl1 Cl -0.08379(6) 0.58257(5) 0.26634(3) 0.0374 1.0000 Uani . .
Cl2 Cl -0.04939(6) 0.36994(5) 0.07279(3) 0.0390 1.0000 Uani . .
N1 N 0.17702(16) 0.48129(16) 0.20256(10) 0.0285 1.0000 Uani . .
C1 C 0.30120(19) 0.49466(17) 0.23707(12) 0.0272 1.0000 Uani . .
C2 C 0.3137(2) 0.5402(2) 0.30901(13) 0.0342 1.0000 Uani . .
C3 C 0.4323(2) 0.5575(2) 0.34871(14) 0.0395 1.0000 Uani . .
C4 C 0.5403(2) 0.5284(2) 0.31710(14) 0.0415 1.0000 Uani . .
C5 C 0.5297(2) 0.4836(2) 0.24631(13) 0.0363 1.0000 Uani . .
C6 C 0.41185(19) 0.46453(18) 0.20421(12) 0.0287 1.0000 Uani . .
C7 C 0.4043(2) 0.4145(2) 0.12612(12) 0.0334 1.0000 Uani . .
C8 C 0.5375(3) 0.3882(3) 0.10406(16) 0.0526 1.0000 Uani . .
C9 C 0.3389(3) 0.5019(2) 0.07046(13) 0.0417 1.0000 Uani . .
C10 C 0.3309(2) 0.2980(2) 0.12199(14) 0.0389 1.0000 Uani . .
N2 N -0.00064(19) 0.63455(17) 0.10807(11) 0.0328 1.0000 Uani . .
C11 C 0.0839(3) 0.7328(2) 0.13422(16) 0.0470 1.0000 Uani . .
C12 C -0.1326(3) 0.6772(3) 0.08790(15) 0.0489 1.0000 Uani . .
N3 N -0.01967(17) 0.31743(17) 0.24044(11) 0.0305 1.0000 Uani . .
C13 C 0.0508(3) 0.3101(2) 0.31487(14) 0.0447 1.0000 Uani . .
C14 C -0.1561(2) 0.2897(2) 0.24284(16) 0.0461 1.0000 Uani . .
C15 C 0.2308(14) 0.4316(14) 0.5047(8) 0.0948 0.5000 Uani D -1
C16 C 0.0889(10) 0.4189(8) 0.5144(4) 0.0897 0.5000 Uani D -1
C17 C 0.0099(11) 0.5245(7) 0.4925(6) 0.0651 0.5000 Uani D -1
C18 C -0.1324(9) 0.5070(7) 0.4989(4) 0.0780 0.5000 Uani D -1
C19 C -0.2073(14) 0.6180(11) 0.4836(10) 0.0855 0.5000 Uani D -1
H1 H 0.020(3) 0.609(3) 0.0700(18) 0.054(9) 1.0000 Uiso . .
H2 H 0.008(3) 0.265(2) 0.2143(16) 0.044(8) 1.0000 Uiso . .
H21 H 0.2352 0.5605 0.3319 0.0407 1.0000 Uiso . .
H31 H 0.4395 0.5906 0.3996 0.0465 1.0000 Uiso . .
H41 H 0.6265 0.5397 0.3453 0.0483 1.0000 Uiso . .
H51 H 0.6094 0.4640 0.2244 0.0431 1.0000 Uiso . .
H81 H 0.5289 0.3558 0.0530 0.0644 1.0000 Uiso . .
H82 H 0.5887 0.4620 0.1059 0.0644 1.0000 Uiso . .
H83 H 0.5816 0.3299 0.1389 0.0644 1.0000 Uiso . .
H91 H 0.3346 0.4682 0.0198 0.0501 1.0000 Uiso . .
H92 H 0.3889 0.5763 0.0728 0.0501 1.0000 Uiso . .
H93 H 0.2506 0.5181 0.0824 0.0501 1.0000 Uiso . .
H101 H 0.3263 0.2659 0.0710 0.0469 1.0000 Uiso . .
H102 H 0.3761 0.2411 0.1574 0.0469 1.0000 Uiso . .
H103 H 0.2426 0.3115 0.1349 0.0469 1.0000 Uiso . .
H111 H 0.1727 0.7031 0.1477 0.0563 1.0000 Uiso . .
H112 H 0.0524 0.7693 0.1783 0.0563 1.0000 Uiso . .
H113 H 0.0836 0.7925 0.0943 0.0563 1.0000 Uiso . .
H121 H -0.1889 0.6101 0.0703 0.0575 1.0000 Uiso . .
H122 H -0.1646 0.7134 0.1319 0.0575 1.0000 Uiso . .
H123 H -0.1334 0.7367 0.0479 0.0575 1.0000 Uiso . .
H131 H 0.1427 0.3289 0.3125 0.0528 1.0000 Uiso . .
H132 H 0.0141 0.3671 0.3480 0.0528 1.0000 Uiso . .
H133 H 0.0434 0.2291 0.3345 0.0528 1.0000 Uiso . .
H141 H -0.2028 0.2950 0.1921 0.0560 1.0000 Uiso . .
H142 H -0.1935 0.3467 0.2757 0.0560 1.0000 Uiso . .
H143 H -0.1642 0.2087 0.2623 0.0560 1.0000 Uiso . .
H151 H 0.2767 0.3577 0.5205 0.1131 0.5000 Uiso . -1
H152 H 0.2683 0.4980 0.5356 0.1131 0.5000 Uiso . -1
H153 H 0.2397 0.4473 0.4519 0.1131 0.5000 Uiso . -1
H161 H 0.0821 0.4022 0.5673 0.1083 0.5000 Uiso . -1
H162 H 0.0536 0.3515 0.4837 0.1083 0.5000 Uiso . -1
H171 H 0.0417 0.5911 0.5250 0.0782 0.5000 Uiso . -1
H172 H 0.0198 0.5440 0.4402 0.0782 0.5000 Uiso . -1
H181 H -0.1423 0.4800 0.5498 0.0971 0.5000 Uiso . -1
H182 H -0.1669 0.4461 0.4627 0.0971 0.5000 Uiso . -1
H191 H -0.2993 0.6030 0.4884 0.1020 0.5000 Uiso . -1
H192 H -0.1739 0.6794 0.5198 0.1020 0.5000 Uiso . -1
H193 H -0.1985 0.6455 0.4326 0.1020 0.5000 Uiso . -1
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 . 2.3209(6) yes
Ti1 . Cl2 . 2.3638(7) yes
Ti1 . N1 . 1.7023(17) yes
Ti1 . N2 . 2.206(2) yes
Ti1 . N3 . 2.2126(19) yes
N1 . C1 . 1.395(3) yes
C1 . C2 . 1.408(3) yes
C1 . C6 . 1.419(3) yes
C2 . C3 . 1.386(3) yes
C3 . C4 . 1.379(4) yes
C4 . C5 . 1.387(4) yes
C5 . C6 . 1.401(3) yes
C6 . C7 . 1.534(3) yes
C7 . C8 . 1.538(3) yes
C7 . C9 . 1.533(3) yes
C7 . C10 . 1.538(3) yes
N2 . C11 . 1.479(3) yes
N2 . C12 . 1.481(3) yes
N2 . H1 . 0.81(3) no
N3 . C13 . 1.476(3) yes
N3 . C14 . 1.481(3) yes
N3 . H2 . 0.84(3) no
C16 . C17 . 1.496(11) yes
C17 . C18 . 1.534(13) yes
C18 . C19 . 1.505(13) yes
