#------------------------------------------------------------------------------ #$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100349.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_2100349 loop_ _publ_author_name 'Budzianowski, Armand' 'Katrusiak, Andrzej' _publ_section_title ; Pressure-frozen benzene I revisited ; _journal_coeditor_code AV5045 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 94 _journal_page_last 101 _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) _[local]_cod_data_source_file av5045.cif _[local]_cod_data_source_block III _cod_original_cell_volume 430.65(10) _cod_database_code 2100349 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_refinement_flags _atom_site_occupancy _atom_site_type_symbol C1 -0.0565(15) 0.145(3) 0.0049(19) 0.040(4) Uiso d . 1 C H1 -0.0920 0.2438 0.0067 0.048 Uiso calc R 1 H C2 0.0835(13) 0.096(2) 0.1399(15) 0.021(3) Uiso d . 1 C H2 0.1369 0.1585 0.2348 0.025 Uiso calc R 1 H C3 0.1374(18) -0.053(3) 0.123(2) 0.048(5) Uiso d . 1 C H3 0.2329 -0.0880 0.2049 0.057 Uiso calc R 1 H 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 5 121(2) C3 C1 H1 5 119.4 C2 C1 H1 . 119.4 C1 C2 C3 . 116.8(14) C1 C2 H2 . 121.6 C3 C2 H2 . 121.6 C1 C3 C2 5 122.0(16) C1 C3 H3 5 119.0 C2 C3 H3 . 119.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C3 5 1.32(2) C1 C2 . 1.419(16) C1 H1 . 0.9300 C2 C3 . 1.41(3) C2 H2 . 0.9300 C3 C1 5 1.32(2) C3 H3 . 0.9300 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 . 3(2) C1 C2 C3 C1 . 5 -3(2)