#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062948.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_4062948
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497902
_journal_year                    2004
_chemical_formula_sum            'C22 H15 N O2'
_chemical_formula_weight         325.35
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            8
_cell_length_a                   43.515(8)
_cell_length_b                   6.2634(12)
_cell_length_c                   11.651(3)
_cell_measurement_temperature    163(2)
_cell_volume                     3175.6(11)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.361
_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               4062948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
O1 O 0.30286(5) -0.0066(4) 0.27467(19) 0.0363(7) Uani 1 1 d . . .
C1 C 0.2500 -0.2500 0.3714(4) 0.0316(13) Uani 1 2 d S . .
N1 N 0.2500 -0.2500 0.2529(4) 0.0447(13) Uani 1 2 d S . .
H1 H 0.2647(9) -0.162(7) 0.222(4) 0.054(14) Uiso 1 1 d . . .
C2 C 0.26922(9) -0.1099(6) 0.4332(3) 0.0310(10) Uani 1 1 d . . .
C3 C 0.26902(9) -0.1128(7) 0.5519(3) 0.0328(10) Uani 1 1 d . . .
H3 H 0.2811(10) -0.019(7) 0.594(3) 0.052(13) Uiso 1 1 d . . .
C4 C 0.2500 -0.2500 0.6115(5) 0.0359(14) Uani 1 2 d S . .
H4 H 0.2500 -0.2500 0.684(5) 0.025(14) Uiso 1 2 d S . .
C5 C 0.28858(8) 0.0504(7) 0.3775(3) 0.0311(10) Uani 1 1 d . . .
C6 C 0.31981(8) 0.1674(7) 0.2408(3) 0.0366(10) Uani 1 1 d . . .
C7 C 0.31679(9) 0.3325(7) 0.3205(4) 0.0377(10) Uani 1 1 d . . .
C8 C 0.29678(9) 0.2510(7) 0.4073(4) 0.0355(10) Uani 1 1 d . . .
H8 H 0.2905(8) 0.314(6) 0.477(3) 0.050(13) Uiso 1 1 d . . .
C9 C 0.33703(10) 0.1812(9) 0.1416(4) 0.0513(13) Uani 1 1 d . . .
H9 H 0.3386(9) 0.055(7) 0.088(3) 0.050(13) Uiso 1 1 d . . .
C10 C 0.35229(10) 0.3754(9) 0.1245(4) 0.0523(13) Uani 1 1 d . . .
H10 H 0.3660(11) 0.376(8) 0.051(5) 0.079(16) Uiso 1 1 d . . .
C11 C 0.34952(10) 0.5430(9) 0.2024(4) 0.0558(14) Uani 1 1 d . . .
H11 H 0.3609(11) 0.715(8) 0.192(4) 0.081(16) Uiso 1 1 d . . .
C12 C 0.33229(9) 0.5260(8) 0.3000(4) 0.0472(12) Uani 1 1 d . . .
H12 H 0.3311(10) 0.661(8) 0.351(4) 0.066(15) Uiso 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
O1 C6 1.374(4) . ?
O1 C5 1.396(4) . ?
C1 N1 1.381(7) . ?
C1 C2 1.410(4) 14_545 ?
C1 C2 1.410(4) . ?
C2 C3 1.383(5) . ?
C2 C5 1.463(5) . ?
C3 C4 1.380(5) . ?
C4 C3 1.380(5) 14_545 ?
C5 C8 1.351(5) . ?
C6 C9 1.380(6) . ?
C6 C7 1.395(5) . ?
C7 C12 1.407(6) . ?
C7 C8 1.429(6) . ?
C9 C10 1.400(7) . ?
C10 C11 1.393(7) . ?
C11 C12 1.366(6) . ?
