#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051399.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_7051399
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/a808621d
_journal_year                    1999
_chemical_formula_moiety         '[W(CO)4(C2H4)2]'
_chemical_formula_sum            'C8 H8 O4 W'
_chemical_formula_weight         351.99
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.458(3)
_cell_length_b                   6.370(2)
_cell_length_c                   12.557(3)
_cell_measurement_temperature    200(2)
_cell_volume                     996.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.346
_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               7051399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.0000 0.0000 -0.0022(5) 0.02438(16) Uani 1 d SD . .
O1 O 0.1260(7) 0.2567(15) 0.1769(7) 0.049(2) Uani 1 d DU . .
C1 C 0.0787(12) 0.158(2) 0.1160(8) 0.031(3) Uani 1 d DU . .
O2 O -0.0968(7) -0.2956(15) -0.1816(6) 0.053(2) Uani 1 d DU . .
C2 C -0.0643(10) -0.193(2) -0.1144(10) 0.036(3) Uani 1 d DU . .
C3 C -0.1151(8) 0.2747(14) 0.0371(7) 0.033(2) Uani 1 d D . .
H31 H -0.087(6) 0.414(9) 0.020(5) 0.041(15) Uiso 1 d D . .
H32 H -0.133(8) 0.296(12) 0.112(4) 0.041(15) Uiso 1 d D . .
C4 C -0.1634(7) 0.1482(15) -0.0420(7) 0.031(2) Uani 1 d D . .
H41 H -0.172(6) 0.162(12) -0.119(4) 0.041(15) Uiso 1 d D . .
H42 H -0.222(5) 0.050(10) -0.028(4) 0.041(15) Uiso 1 d 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
W1 C2 2.033(10) . ?
W1 C2 2.033(10) 2 ?
W1 C1 2.045(9) . ?
W1 C1 2.045(9) 2 ?
W1 C4 2.299(9) . ?
W1 C4 2.299(9) 2 ?
W1 C3 2.315(9) . ?
W1 C3 2.315(9) 2 ?
O1 C1 1.151(11) . ?
O2 C2 1.142(10) . ?
C3 C4 1.413(13) . ?
C3 H31 0.98(4) . ?
C3 H32 0.98(4) . ?
C4 H41 0.98(4) . ?
C4 H42 0.98(4) . ?
