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#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/03/2100348.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100348
loop_
_publ_author_name
'Budzianowski, Armand'
'Katrusiak, Andrzej'
_publ_contact_author_address
;Faculty of Crystal Chemistry,
Adam Mickiewicz University,
Grunwaldzka 6, 60-780 Poznan
Poland
;
_publ_contact_author_email       katran@amu.edu.pl
_publ_contact_author_fax         48618658008
_publ_contact_author_name        'Andrzej Katrusiak'
_publ_contact_author_phone       48618291443
_publ_section_title
;
 Pressure-frozen benzene I revisited
;
_journal_coeditor_code           AV5045
_journal_date_accepted           2005-11-14
_journal_date_recd_electronic    2005-10-03
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              94
_journal_page_last               101
_journal_paper_doi               10.1107/S010876810503747X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C6 H6'
_chemical_formula_weight         78.11
_chemical_name_common            benzene
_chemical_name_systematic
;
 benzene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.287(6)
_cell_length_b                   9.20(2)
_cell_length_c                   6.688(9)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      4.69
_cell_volume                     448.4(12)
_computing_cell_refinement
'CrysAlis RED 1.171.24 beta (Oxford Diffraction Poland, 2004)'
_computing_data_collection
'CrysAlis CCD 1.171.23 beta (Oxford Diffraction Poland, 2004)'
_computing_data_reduction
'CrysAlis RED 1.171.24 beta (Oxford Diffraction Poland, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.4
_diffrn_measured_fraction_theta_full 0.283
_diffrn_measured_fraction_theta_max 0.283
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1167
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;Crystal absorption, DAC absorption and
gasket shadowing absorption has been applied
A. Katrusiak, Z. Kristallogr. 2004, 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             168
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2023
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                94
_reflns_number_total             179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av5045.cif
_cod_data_source_block           II
_cod_database_code               2100348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
C1 -0.0537(8) 0.1425(9) 0.0097(12) 0.037(2) Uani d 1 C
H1 -0.085(6) 0.246(7) 0.034(8) 0.044 Uiso d 1 H
C2 0.0840(7) 0.0924(10) 0.1373(10) 0.040(2) Uani d 1 C
H2 0.140(6) 0.156(6) 0.219(8) 0.048 Uiso d 1 H
C3 0.1343(7) -0.0521(9) 0.1235(12) 0.044(2) Uani d 1 C
H3 0.220(6) -0.080(6) 0.204(9) 0.052 Uiso d 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.039(3) 0.028(8) 0.043(6) 0.005(4) 0.002(4) 0.002(5)
C2 0.034(4) 0.060(7) 0.025(6) 0.005(4) -0.005(3) -0.001(4)
C3 0.043(4) 0.048(7) 0.039(6) 0.002(5) -0.007(4) 0.006(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
C3 C1 C2 5 120.8(8)
C3 C1 H1 5 127(3)
C2 C1 H1 . 113(3)
C3 C2 C1 . 117.9(7)
C3 C2 H2 . 123(4)
C1 C2 H2 . 119(4)
C1 C3 C2 5 121.4(7)
C1 C3 H3 5 123(4)
C2 C3 H3 . 116(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C3 5 1.353(10)
C1 C2 . 1.396(8)
C1 H1 . 0.99(6)
C2 C3 . 1.382(10)
C2 H2 . 0.90(5)
C3 C1 5 1.353(10)
C3 H3 . 0.86(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C3 C1 C2 C3 5 . -0.2(10)
C1 C2 C3 C1 . 5 0.2(10)
