#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061044.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_4061044
loop_
_publ_author_name
'Lavanant, Laurent'
'Chou, Tsung-Yi'
'Chi, Yun'
'Lehmann, Christian W.'
'Toupet, Loic'
'Carpentier, Jean-François'
_publ_section_title
;
 C2-Symmetric Fluorous Diamino-Dialkoxide Complexes of Early Transition Metals
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5450
_journal_page_last               5458
_journal_paper_doi               10.1021/om0494364
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C12 H14 Cl2 F12 N2 O2 Ti'
_chemical_formula_sum            'C12 H14 Cl2 F12 N2 O2 Ti'
_chemical_formula_weight         565.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.9240(10)
_cell_angle_beta                 83.218(2)
_cell_angle_gamma                80.626(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3661(2)
_cell_length_b                   10.8162(4)
_cell_length_c                   12.8858(5)
_cell_measurement_temperature    100
_cell_volume                     960.45(6)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.954
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.98455(4) 0.73676(3) 0.23977(3) 0.01064(9) Uani 1 1 d . . .
Cl1 Cl 0.85847(6) 0.76480(5) 0.08199(4) 0.01752(11) Uani 1 1 d . . .
O1 O 1.12149(17) 0.57031(13) 0.26119(11) 0.0135(3) Uani 1 1 d . . .
C1 C 1.2822(2) 0.53129(17) 0.20567(16) 0.0136(3) Uani 1 1 d . . .
Cl2 Cl 0.75602(6) 0.64392(4) 0.35534(4) 0.01614(11) Uani 1 1 d . . .
C2 C 1.3955(3) 0.64867(18) 0.15813(17) 0.0153(4) Uani 1 1 d . . .
H2A H 1.5016 0.6358 0.2027 0.018 Uiso 1 1 calc R . .
H2B H 1.4441 0.6528 0.0823 0.018 Uiso 1 1 calc R . .
N3 N 1.2754(2) 0.77497(15) 0.15864(13) 0.0131(3) Uani 1 1 d . . .
C3 C 1.2727(3) 0.8683(2) 0.04576(17) 0.0187(4) Uani 1 1 d . . .
H3A H 1.1857 0.9471 0.0460 0.028 Uiso 1 1 calc R . .
H3B H 1.2343 0.8263 -0.0039 0.028 Uiso 1 1 calc R . .
H3C H 1.3965 0.8928 0.0210 0.028 Uiso 1 1 calc R . .
C4 C 1.3562(3) 0.83589(19) 0.22930(16) 0.0146(3) Uani 1 1 d . . .
H4A H 1.3006 0.9287 0.2155 0.018 Uiso 1 1 calc R . .
H4B H 1.4909 0.8337 0.2110 0.018 Uiso 1 1 calc R . .
C5 C 1.3197(2) 0.76174(19) 0.34836(16) 0.0142(3) Uani 1 1 d . . .
H5A H 1.3708 0.6682 0.3612 0.017 Uiso 1 1 calc R . .
H5B H 1.3823 0.7976 0.3944 0.017 Uiso 1 1 calc R . .
N6 N 1.1177(2) 0.77259(15) 0.38021(13) 0.0116(3) Uani 1 1 d . . .
C6 C 1.0896(3) 0.67119(18) 0.48781(16) 0.0158(4) Uani 1 1 d . . .
H6A H 1.1215 0.5836 0.4784 0.024 Uiso 1 1 calc R . .
H6B H 0.9602 0.6828 0.5155 0.024 Uiso 1 1 calc R . .
H6C H 1.1688 0.6807 0.5401 0.024 Uiso 1 1 calc R . .
C7 C 1.0505(3) 0.90654(18) 0.39023(16) 0.0141(3) Uani 1 1 d . . .
H7A H 1.1562 0.9565 0.3782 0.017 Uiso 1 1 calc R . .
H7B H 0.9936 0.8992 0.4651 0.017 Uiso 1 1 calc R . .
O8 O 0.90815(18) 0.91630(13) 0.22879(11) 0.0150(3) Uani 1 1 d . . .
C8 C 0.9070(3) 0.98136(18) 0.30582(15) 0.0135(3) Uani 1 1 d . . .
F11 F 1.56801(17) 0.39201(13) 0.24679(12) 0.0275(3) Uani 1 1 d . . .
C11 C 1.3949(3) 0.4165(2) 0.28680(18) 0.0190(4) Uani 1 1 d . . .
F12 F 1.40534(17) 0.44439(12) 0.38006(11) 0.0232(3) Uani 1 1 d . . .
C12 C 1.2321(3) 0.4822(2) 0.11288(18) 0.0193(4) Uani 1 1 d . . .
F13 F 1.31908(18) 0.30580(12) 0.31375(12) 0.0260(3) Uani 1 1 d . . .
F14 F 1.37411(19) 0.40384(14) 0.08175(12) 0.0291(3) Uani 1 1 d . . .
F15 F 1.08955(18) 0.41490(13) 0.14354(12) 0.0270(3) Uani 1 1 d . . .
F16 F 1.18955(18) 0.58172(12) 0.02406(10) 0.0234(3) Uani 1 1 d . . .
F81 F 1.10763(18) 1.11879(12) 0.18045(11) 0.0237(3) Uani 1 1 d . . .
C81 C 0.9541(3) 1.12178(19) 0.24711(17) 0.0182(4) Uani 1 1 d . . .
F82 F 0.82001(19) 1.19690(12) 0.18711(11) 0.0258(3) Uani 1 1 d . . .
C82 C 0.7115(3) 0.9923(2) 0.36455(18) 0.0184(4) Uani 1 1 d . . .
F83 F 0.98600(18) 1.18166(12) 0.31901(10) 0.0225(3) Uani 1 1 d . . .
F84 F 0.57842(17) 1.02467(14) 0.29533(12) 0.0282(3) Uani 1 1 d . . .
F85 F 0.68086(17) 0.87932(12) 0.43878(11) 0.0242(3) Uani 1 1 d . . .
F86 F 0.68908(17) 1.08300(13) 0.41823(11) 0.0242(3) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.8710(13) . ?
Ti1 O8 1.8975(13) . ?
Ti1 Cl1 2.2493(5) . ?
Ti1 Cl2 2.2562(5) . ?
Ti1 N3 2.3117(16) . ?
Ti1 N6 2.3163(16) . ?
O1 C1 1.384(2) . ?
C1 C11 1.545(3) . ?
C1 C12 1.553(3) . ?
C1 C2 1.557(3) . ?
C2 N3 1.503(2) . ?
C2 H2A 0.9900 . n
C2 H2B 0.9900 . n
N3 C3 1.491(3) . ?
N3 C4 1.499(2) . ?
C3 H3A 0.9800 . n
C3 H3B 0.9800 . n
C3 H3C 0.9800 . n
C4 C5 1.510(3) . ?
C4 H4A 0.9900 . n
C4 H4B 0.9900 . n
C5 N6 1.492(2) . ?
C5 H5A 0.9900 . n
C5 H5B 0.9900 . n
N6 C7 1.493(2) . ?
N6 C6 1.494(2) . ?
C6 H6A 0.9800 . n
C6 H6B 0.9800 . n
C6 H6C 0.9800 . n
C7 C8 1.550(3) . ?
C7 H7A 0.9900 . n
C7 H7B 0.9900 . n
O8 C8 1.382(2) . ?
C8 C81 1.548(3) . ?
C8 C82 1.550(3) . ?
F11 C11 1.334(2) . ?
C11 F13 1.334(2) . ?
C11 F12 1.340(2) . ?
C12 F15 1.327(2) . ?
C12 F16 1.333(2) . ?
C12 F14 1.340(2) . ?
F81 C81 1.339(2) . ?
C81 F82 1.328(2) . ?
C81 F83 1.344(2) . ?
C82 F85 1.331(2) . ?
C82 F84 1.334(2) . ?
C82 F86 1.345(2) . ?
