#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060575.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_4060575
loop_
_publ_author_name
'Margret-Jane Crawford'
'Peter Mayer'
'Heinrich Nöth'
'Max Suter'
_publ_section_title
;
Facile Synthesis and Structural Characterization of [Cp2Ti(IV)(NCX)2][AsF6]2
Complexes with Halogen Cyanides (X = Cl, Br, I)
;
_journal_name_full               Organometallics
_journal_page_first              128
_journal_page_last               132
_journal_paper_doi               10.1021/om050508g
_journal_volume                  25
_journal_year                    2006
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   18.1491(3)
_cell_length_b                   8.17510(10)
_cell_length_c                   14.3414(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2127.84(5)
_diffrn_ambient_temperature      200(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200(2)K' was changed to
'200(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '200(2)K' was
changed to '200(2)' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4060575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-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_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
As1 As 0.39846(6) 0.2500 0.41581(9) 0.0474(4) Uani 1 2 d S . .
F1 F 0.3325(4) 0.1042(10) 0.4436(8) 0.127(3) Uani 1 1 d . . .
F2 F 0.4625(4) 0.1106(11) 0.4067(10) 0.200(6) Uani 1 1 d . . .
F3 F 0.4161(10) 0.2500 0.5296(10) 0.199(8) Uani 1 2 d S . .
F4 F 0.3700(13) 0.2500 0.3142(10) 0.285(15) Uani 1 2 d S . .
As2 As 0.09767(7) 0.2500 0.60124(8) 0.0517(4) Uani 1 2 d S . .
F5 F 0.1606(5) 0.1112(10) 0.5559(7) 0.133(3) Uani 1 1 d . . .
F6 F 0.0426(9) 0.1179(18) 0.6449(13) 0.296(10) Uani 1 1 d . . .
F7 F 0.0545(8) 0.329(3) 0.5098(11) 0.168(12) Uani 0.50 1 d P . .
F8 F 0.1463(11) 0.2500 0.6954(9) 0.245(13) Uani 1 2 d S . .
Ti Ti 0.17108(9) 0.2500 0.20192(13) 0.0371(5) Uani 1 2 d S . .
C3 C 0.2209(5) 0.0047(9) 0.2597(6) 0.056(2) Uani 1 1 d . . .
H3 H 0.2727 -0.0093 0.2659 0.068 Uiso 1 1 calc R . .
C4 C 0.1801(5) -0.0344(10) 0.1819(6) 0.053(2) Uani 1 1 d . . .
H4 H 0.1992 -0.0782 0.1255 0.063 Uiso 1 1 calc R . .
C5 C 0.1065(5) 0.0006(11) 0.1991(7) 0.066(3) Uani 1 1 d . . .
H5 H 0.0664 -0.0153 0.1575 0.079 Uiso 1 1 calc R . .
C6 C 0.1027(6) 0.0655(13) 0.2923(8) 0.078(3) Uani 1 1 d . . .
H6 H 0.0597 0.1004 0.3242 0.093 Uiso 1 1 calc R . .
C7 C 0.1750(6) 0.0670(12) 0.3267(6) 0.066(3) Uani 1 1 d . . .
H7 H 0.1896 0.1049 0.3865 0.080 Uiso 1 1 calc R . .
N1 N 0.1285(5) 0.2500 0.0645(7) 0.042(2) Uani 1 2 d S . .
C1 C 0.1112(6) 0.2500 -0.0125(8) 0.041(2) Uani 1 2 d S . .
Cl1 Cl 0.0899(2) 0.2500 -0.1201(2) 0.0708(10) Uani 1 2 d S . .
N2 N 0.2764(5) 0.2500 0.1370(7) 0.049(2) Uani 1 2 d S . .
C2 C 0.3317(6) 0.2500 0.0995(10) 0.058(3) Uani 1 2 d S . .
Cl2 Cl 0.4076(2) 0.2500 0.0427(4) 0.0984(17) Uani 1 2 d S . .
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
As1 F4 1.546(13) . ?
As1 F2 1.633(7) 7_565 ?
As1 F2 1.633(7) . ?
As1 F3 1.664(14) . ?
As1 F1 1.735(7) . ?
As1 F1 1.735(7) 7_565 ?
As2 F6 1.600(9) 7_565 ?
As2 F6 1.600(9) . ?
As2 F8 1.614(16) . ?
As2 F7 1.657(12) 7_565 ?
As2 F7 1.657(12) . ?
As2 F5 1.736(8) . ?
As2 F5 1.736(8) 7_565 ?
F7 F7 1.29(4) 7_565 ?
Ti N1 2.117(9) . ?
Ti N2 2.126(9) . ?
Ti C7 2.334(9) 7_565 ?
Ti C7 2.334(9) . ?
Ti C6 2.344(9) 7_565 ?
Ti C6 2.344(9) . ?
Ti C4 2.348(8) . ?
Ti C4 2.348(8) 7_565 ?
Ti C3 2.351(8) 7_565 ?
Ti C3 2.351(8) . ?
Ti C5 2.352(8) . ?
Ti C5 2.352(8) 7_565 ?
C3 C7 1.372(13) . ?
C3 C4 1.376(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.439(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N1 C1 1.148(14) . ?
C1 Cl1 1.591(11) . ?
N2 C2 1.138(14) . ?
C2 Cl2 1.601(11) . ?
