Benzene.cif

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#
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#                                CCDC 
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data_BENZEN11
_audit_creation_date             2006-03-08
_database_code_depnum_ccdc_archive 'CCDC 298305'
_journal_coeditor_code           'IUCr AV5045'
_chemical_formula_moiety         'C6 H6'
_chemical_name_systematic        Benzene
_journal_coden_Cambridge         622
_journal_volume                  62
_journal_year                    2006
_journal_page_first              94
_journal_name_full               'Acta Crystallogr.,Sect.B:Struct.Sci.'
loop_
_publ_author_name
A.Budzianowski
A.Katrusiak
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      296
_diffrn_ambient_pressure         'at 0.70 GPa'
_exptl_crystal_density_meas      1.157
_exptl_crystal_density_diffrn    1.157
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_gt          0.053
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   7.287(6)
_cell_length_b                   9.20(2)
_cell_length_c                   6.688(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     448.366
_exptl_crystal_colour            colorless
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.0537(8) 0.1425(9) 0.0097(12)
H1 H -0.085(6) 0.246(7) 0.034(8)
C2 C 0.0840(7) 0.0924(10) 0.1373(10)
H2 H 0.140(6) 0.156(6) 0.219(8)
C3 C -0.1343(7) 0.0521(9) -0.1235(12)
H3 H -0.220(6) 0.080(6) -0.204(9)
C1D C 0.0537 -0.1425 -0.0097
H1D H 0.085 -0.246 -0.034
C2D C -0.084 -0.0924 -0.1373
H2D H -0.14 -0.156 -0.219
C3D C 0.1343 -0.0521 0.1235
H3D H 0.22 -0.08 0.204

#END