#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060725.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_4060725
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C17 H28 Cl4 Fe N2 Si2 Zr '
_chemical_formula_sum            'C17 H28 Cl4 Fe N2 Si2 Zr'
_chemical_formula_weight         605.47
_space_group_IT_number           2
_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                112.123(1)
_cell_angle_beta                 101.207(1)
_cell_angle_gamma                105.035(1)
_cell_formula_units_Z            2
_cell_length_a                   10.8988(3)
_cell_length_b                   10.9214(4)
_cell_length_c                   12.2609(4)
_cell_measurement_temperature    113.2
_cell_volume                     1234.16(7)
_diffrn_ambient_temperature      113.2
_exptl_crystal_density_diffrn    1.629
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 55 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C17 H28 Cl4 Fe N2 Si2 Zr '
_cod_database_code               4060725
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Zr(1) 0.49948(3) 0.52953(3) 0.67633(3) 0.0211 Uani ? ?
Fe(1) 0.27046(4) 0.30189(4) 0.70670(4) 0.0122 Uani ? ?
Cl(1) 0.62535(7) 0.64833(8) 0.56938(7) 0.0138 Uani ? ?
Cl(2) 0.65647(8) 0.71936(8) 0.87524(7) 0.0230 Uani ? ?
Cl(3) 0.9314(1) -0.0247(1) 0.7161(1) 0.0438 Uani ? ?
Cl(4) 0.9853(1) 0.1631(1) 0.9783(1) 0.0519 Uani ? ?
Si(1) 0.32372(8) 0.75905(9) 0.74623(8) 0.0117 Uani ? ?
Si(2) 0.71961(8) 0.35858(9) 0.72063(8) 0.0174 Uani ? ?
N(1) 0.3397(2) 0.5921(3) 0.6933(2) 0.0129 Uani ? ?
N(2) 0.5631(2) 0.3765(3) 0.6964(2) 0.0133 Uani ? ?
C(1) 0.2443(3) 0.4799(4) 0.6978(3) 0.0153 Uani ? ?
C(2) 0.1485(3) 0.3534(3) 0.5934(3) 0.0157 Uani ? ?
C(3) 0.0719(3) 0.2694(3) 0.6400(3) 0.0159 Uani ? ?
C(4) 0.1192(3) 0.3428(4) 0.7711(3) 0.0191 Uani ? ?
C(5) 0.2270(3) 0.4727(3) 0.8087(3) 0.0175 Uani ? ?
C(6) 0.4550(3) 0.2831(3) 0.7071(3) 0.0133 Uani ? ?
C(7) 0.3475(3) 0.1614(3) 0.6064(3) 0.0174 Uani ? ?
C(8) 0.2613(3) 0.0987(3) 0.6579(3) 0.0184 Uani ? ?
C(9) 0.3114(3) 0.1789(4) 0.7894(3) 0.0217 Uani ? ?
C(10) 0.4311(3) 0.2954(4) 0.8217(3) 0.0230 Uani ? ?
C(11) 0.3381(4) 0.8330(4) 0.9144(3) 0.0191 Uani ? ?
C(12) 0.1547(3) 0.7363(4) 0.6541(4) 0.0153 Uani ? ?
C(13) 0.4608(3) 0.8800(4) 0.7244(3) 0.0267 Uani ? ?
C(14) 0.8295(3) 0.4808(4) 0.6777(4) 0.0230 Uani ? ?
C(15) 0.7949(4) 0.4041(4) 0.8870(3) 0.0176 Uani ? ?
C(16) 0.6952(3) 0.1705(4) 0.6251(3) 0.0325 Uani ? ?
C(17) 0.8670(4) 0.0212(5) 0.8446(5) 0.0454 Uani ? ?
H(1) 0.1376 0.3293 0.5082 0.0189 Uani ? ?
H(2) 0.0011 0.1795 0.5909 0.0190 Uani ? ?
H(3) 0.0851 0.3111 0.8253 0.0229 Uani ? ?
H(4) 0.2780 0.5418 0.8920 0.0210 Uani ? ?
H(5) 0.3366 0.1289 0.5203 0.0209 Uani ? ?
H(6) 0.1821 0.0158 0.6119 0.0221 Uani ? ?
H(7) 0.2720 0.1585 0.8462 0.0260 Uani ? ?
H(8) 0.4848 0.3675 0.9032 0.0276 Uani ? ?
H(9) 0.3403 0.9276 0.9433 0.0229 Uani ? ?
H(10) 0.4184 0.8325 0.9610 0.0229 Uani ? ?
H(11) 0.2629 0.7764 0.9245 0.0229 Uani ? ?
H(12) 0.0879 0.6605 0.6541 0.0184 Uani ? ?
H(13) 0.1381 0.8215 0.6903 0.0184 Uani ? ?
H(14) 0.1518 0.7154 0.5709 0.0184 Uani ? ?
H(15) 0.4444 0.9647 0.7363 0.0321 Uani ? ?
H(16) 0.4638 0.8346 0.6424 0.0321 Uani ? ?
H(17) 0.5442 0.9025 0.7832 0.0321 Uani ? ?
H(18) 0.8453 0.5762 0.7328 0.0276 Uani ? ?
H(19) 0.9126 0.4670 0.6838 0.0276 Uani ? ?
H(20) 0.7868 0.4618 0.5947 0.0276 Uani ? ?
H(21) 0.7982 0.4961 0.9383 0.0212 Uani ? ?
H(22) 0.7416 0.3365 0.9064 0.0212 Uani ? ?
H(23) 0.8834 0.4030 0.9014 0.0212 Uani ? ?
H(24) 0.6612 0.1463 0.5393 0.0390 Uani ? ?
H(25) 0.7789 0.1581 0.6419 0.0390 Uani ? ?
H(26) 0.6332 0.1107 0.6453 0.0390 Uani ? ?
H(27) 0.7913 0.0454 0.8226 0.0545 Uani ? ?
H(28) 0.8402 -0.0586 0.8606 0.0545 Uani ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr(1) Cl(1) 2.5183(8) ? ? yes
Zr(1) Cl(1) 2.7070(8) 1_555 2_666 yes
Zr(1) Cl(2) 2.4296(8) ? ? yes
Zr(1) N(1) 2.048(2) ? ? yes
Zr(1) N(2) 2.044(3) ? ? yes
Fe(1) C(1) 2.076(3) ? ? yes
Fe(1) C(2) 2.067(3) ? ? yes
Fe(1) C(3) 2.043(3) ? ? yes
Fe(1) C(4) 2.040(3) ? ? yes
Fe(1) C(5) 2.049(3) ? ? yes
Fe(1) C(6) 2.073(3) ? ? yes
Fe(1) C(7) 2.055(3) ? ? yes
Fe(1) C(8) 2.038(3) ? ? yes
Fe(1) C(9) 2.047(3) ? ? yes
Fe(1) C(10) 2.058(3) ? ? yes
Cl(3) C(17) 1.802(5) ? ? yes
Cl(4) C(17) 1.726(5) ? ? yes
Si(1) N(1) 1.759(3) ? ? yes
Si(1) C(11) 1.866(4) ? ? yes
Si(1) C(12) 1.864(4) ? ? yes
Si(1) C(13) 1.856(4) ? ? yes
Si(2) N(2) 1.748(2) ? ? yes
Si(2) C(14) 1.854(4) ? ? yes
Si(2) C(15) 1.859(4) ? ? yes
Si(2) C(16) 1.857(4) ? ? yes
N(1) C(1) 1.413(4) ? ? yes
N(2) C(6) 1.408(4) ? ? yes
C(1) C(2) 1.427(5) ? ? yes
C(1) C(5) 1.437(5) ? ? yes
C(2) C(3) 1.431(5) ? ? yes
C(3) C(4) 1.409(5) ? ? yes
C(4) C(5) 1.427(5) ? ? yes
C(6) C(7) 1.434(5) ? ? yes
C(6) C(10) 1.442(4) ? ? yes
C(7) C(8) 1.404(5) ? ? yes
C(8) C(9) 1.418(5) ? ? yes
C(9) C(10) 1.427(5) ? ? yes
