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

data_2100349
_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                   7.221(4)
_cell_length_b                   9.05(2)
_cell_length_c                   6.590(5)
_cell_measurement_reflns_used    530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      4.76
_cell_volume                     430.7(10)
_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 0.212
_diffrn_measured_fraction_theta_max 0.212
_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  0.1514
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1400
_diffrn_reflns_theta_full        29.44
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         4.76
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.479
_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    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             168
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.1418
_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^)+(0.0000P)^2^+7.9840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.2476
_reflns_number_gt                108
_reflns_number_total             126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av5045.cif
_cod_data_source_block           III
_cod_original_cell_volume        430.65(10)
_cod_database_code               2100349