#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062743.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_4062743
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049610o
_journal_year                    2004
_chemical_formula_sum            'C14 H16 Cl2 Zr'
_chemical_formula_weight         346.39
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_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_formula_units_Z            4
_cell_length_a                   11.2620(10)
_cell_length_b                   13.8760(10)
_cell_length_c                   9.0540(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1414.9(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.626
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4062743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Zr1 Zr 0.43284(3) 0.7500 0.56794(4) 0.0381(2) Uani 1 2 d S . .
Cl2 Cl 0.43515(8) 0.88650(9) 0.73699(14) 0.0842(4) Uani 1 1 d . . .
C1 C 0.3276(3) 0.7500 0.3329(5) 0.0498(10) Uani 1 2 d S . .
C2 C 0.2854(3) 0.6679(2) 0.4108(4) 0.0584(9) Uani 1 1 d . . .
C3 C 0.2182(3) 0.7006(3) 0.5289(4) 0.0741(12) Uani 1 1 d . . .
H3 H 0.1793 0.6618 0.5972 0.089 Uiso 1 1 calc R . .
C4 C 0.2982(5) 0.5635(3) 0.3708(9) 0.139(3) Uani 1 1 d . . .
H4A H 0.3101 0.5262 0.4589 0.209 Uiso 1 1 calc R . .
H4B H 0.3652 0.5555 0.3064 0.209 Uiso 1 1 calc R . .
H4C H 0.2276 0.5419 0.3216 0.209 Uiso 1 1 calc R . .
C5 C 0.4311(5) 0.7500 0.2246(7) 0.081(2) Uani 1 2 d SD . .
H5A H 0.436(5) 0.786(5) 0.171(7) 0.028(17) Uiso 0.50 1 d P . .
C6 C 0.5361(4) 0.7500 0.3311(5) 0.0593(13) Uani 1 2 d S . .
C7 C 0.5780(3) 0.6685(3) 0.4088(4) 0.0604(9) Uani 1 1 d . . .
H7 H 0.5615 0.6046 0.3855 0.072 Uiso 1 1 calc R . .
C8 C 0.6494(2) 0.7003(2) 0.5280(4) 0.0522(7) Uani 1 1 d . . .
H8 H 0.6893 0.6609 0.5947 0.063 Uiso 1 1 calc R . .
C9 C 0.4327(6) 0.6443(8) 0.1255(8) 0.082(3) Uani 0.50 1 d PD . .
H9A H 0.4955 0.6465 0.0538 0.123 Uiso 0.50 1 calc PR . .
H9B H 0.3580 0.6363 0.0759 0.123 Uiso 0.50 1 calc PR . .
H9C H 0.4456 0.5911 0.1913 0.123 Uiso 0.50 1 calc PR . .
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
Zr1 Cl2 2.4353(10) . ?
Zr1 Cl2 2.4353(10) 8_575 ?
Zr1 C1 2.436(4) . ?
Zr1 C6 2.439(4) . ?
Zr1 C7 2.455(3) 8_575 ?
Zr1 C7 2.455(3) . ?
Zr1 C2 2.466(3) . ?
Zr1 C2 2.466(3) 8_575 ?
Zr1 C3 2.538(3) . ?
Zr1 C3 2.538(3) 8_575 ?
Zr1 C8 2.560(3) . ?
Zr1 C8 2.560(3) 8_575 ?
C1 C2 1.422(4) 8_575 ?
C1 C2 1.422(4) . ?
C1 C5 1.523(7) . ?
C2 C3 1.387(5) . ?
C2 C4 1.500(5) . ?
C3 C3 1.370(9) 8_575 ?
C5 C6 1.527(7) . ?
C5 C9 1.720(10) . ?
C5 C9 1.720(10) 8_575 ?
C6 C7 1.413(5) 8_575 ?
C6 C7 1.413(5) . ?
C7 C8 1.416(4) . ?
C8 C8 1.380(7) 8_575 ?
