#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062015.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_4062015
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C9 H6 O2'
_chemical_formula_weight         146.14
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.419(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7327(8)
_cell_length_b                   13.3949(14)
_cell_length_c                   13.5108(14)
_cell_measurement_temperature    133(2)
_cell_volume                     1390.7(3)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.396
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4062015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, 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
C1 C 0.3483(2) 0.57329(12) 0.49404(12) 0.0223(3) Uani 1 1 d . . .
O1 O 0.33756(17) 0.62100(9) 0.41826(9) 0.0294(3) Uani 1 1 d . . .
O2 O 0.26148(15) 0.60219(8) 0.57321(8) 0.0252(3) Uani 1 1 d . . .
C3 C 0.3004(2) 0.53643(12) 0.65341(11) 0.0221(3) Uani 1 1 d . . .
C3A C 0.42094(19) 0.46143(11) 0.62256(12) 0.0202(3) Uani 1 1 d . . .
C4 C 0.5046(2) 0.38182(12) 0.67377(13) 0.0236(3) Uani 1 1 d . . .
H4 H 0.4893 0.3682 0.7413 0.028 Uiso 1 1 calc R . .
C5 C 0.6118(2) 0.32298(12) 0.62136(13) 0.0269(3) Uani 1 1 d . . .
H5 H 0.6706 0.2678 0.6539 0.032 Uiso 1 1 calc R . .
C6 C 0.6351(2) 0.34290(13) 0.52204(14) 0.0285(3) Uani 1 1 d . . .
H6 H 0.7082 0.3006 0.4885 0.034 Uiso 1 1 calc R . .
C7 C 0.5538(2) 0.42301(12) 0.47189(13) 0.0253(3) Uani 1 1 d . . .
H7 H 0.5703 0.4372 0.4047 0.030 Uiso 1 1 calc R . .
C7A C 0.44664(19) 0.48209(12) 0.52419(11) 0.0204(3) Uani 1 1 d . . .
C8 C 0.2310(2) 0.54752(13) 0.73790(13) 0.0290(4) Uani 1 1 d . . .
H8A H 0.1529 0.6010 0.7453 0.035 Uiso 1 1 calc R . .
H8B H 0.2594 0.5020 0.7912 0.035 Uiso 1 1 calc R . .
C1' C 0.6110(2) 0.80759(13) 0.45605(13) 0.0259(3) Uani 1 1 d . . .
O1' O 0.52975(18) 0.88199(10) 0.43412(11) 0.0355(3) Uani 1 1 d . . .
O2' O 0.69047(16) 0.75433(9) 0.38600(9) 0.0271(3) Uani 1 1 d . . .
C3' C 0.7799(2) 0.67196(12) 0.43140(13) 0.0252(3) Uani 1 1 d . . .
C3A' C 0.7529(2) 0.67415(12) 0.53714(12) 0.0238(3) Uani 1 1 d . . .
C4' C 0.8117(2) 0.61148(13) 0.61603(15) 0.0311(4) Uani 1 1 d . . .
H4' H 0.8819 0.5548 0.6065 0.037 Uiso 1 1 calc R . .
C5' C 0.7635(3) 0.63537(16) 0.70934(14) 0.0358(4) Uani 1 1 d . . .
H5' H 0.8027 0.5943 0.7647 0.043 Uiso 1 1 calc R . .
C6' C 0.6595(3) 0.71759(17) 0.72393(14) 0.0361(4) Uani 1 1 d . . .
H6' H 0.6286 0.7315 0.7886 0.043 Uiso 1 1 calc R . .
C7' C 0.6000(2) 0.77981(14) 0.64483(13) 0.0304(4) Uani 1 1 d . . .
H7' H 0.5287 0.8361 0.6539 0.037 Uiso 1 1 calc R . .
C7A' C 0.6495(2) 0.75591(12) 0.55224(12) 0.0241(3) Uani 1 1 d . . .
C8' C 0.8675(2) 0.61060(14) 0.37956(15) 0.0335(4) Uani 1 1 d . . .
H8'1 H 0.8710 0.6216 0.3104 0.040 Uiso 1 1 calc R . .
H8'2 H 0.9273 0.5553 0.4113 0.040 Uiso 1 1 calc R . .
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
C1 O1 1.202(2) . ?
C1 O2 1.3804(19) . ?
C1 C7A 1.472(2) . ?
O2 C3 1.4027(19) . ?
C3 C8 1.323(2) . ?
C3 C3A 1.463(2) . ?
C3A C4 1.391(2) . ?
C3A C7A 1.393(2) . ?
C4 C5 1.393(2) . ?
C5 C6 1.399(3) . ?
C6 C7 1.382(3) . ?
C7 C7A 1.394(2) . ?
C1' O1' 1.198(2) . ?
C1' O2' 1.383(2) . ?
C1' C7A' 1.473(2) . ?
O2' C3' 1.4062(19) . ?
C3' C8' 1.316(3) . ?
C3' C3A' 1.467(2) . ?
C3A' C7A' 1.384(2) . ?
C3A' C4' 1.393(2) . ?
C4' C5' 1.391(3) . ?
C5' C6' 1.391(3) . ?
C6' C7' 1.392(3) . ?
C7' C7A' 1.386(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8233181
