Pressure-frozen benzene I revisited
Budzianowski, Armand; Katrusiak, Andrzej; Acta Crystallographica Section B 62 (2006) 94–101; doi:10.1107/S010876810503747X

data_2100348
_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/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0300P] where P=(Fo^2^+2Fc^2^)/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