#------------------------------------------------------------------------------ #$Date: 2008-01-27 15:50:57 +0100 (Sun, 27 Jan 2008) $ #$Revision: 30 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100350.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2100350 loop_ _publ_author_name 'Budzianowski, Armand' 'Katrusiak, Andrzej' _publ_section_title ' Crystalline 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 ; _symmetry_cell_setting orthorhombic _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 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.243(3) _cell_length_b 9.310(17) _cell_length_c 6.756(3) _cell_measurement_reflns_used 249 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 23.14 _cell_measurement_theta_min 4.67 _cell_volume 455.6(9) _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 0.151 _diffrn_measured_fraction_theta_max 0.151 _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 0.1451 _diffrn_reflns_av_sigmaI/netI 0.0453 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 293 _diffrn_reflns_theta_full 23.14 _diffrn_reflns_theta_max 23.14 _diffrn_reflns_theta_min 4.67 _exptl_absorpt_coefficient_mu 0.064 _exptl_absorpt_correction_T_max 0.919 _exptl_absorpt_correction_T_min 0.481 _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 1.139 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 168 _exptl_crystal_size_rad 0.1 _refine_diff_density_max 0.166 _refine_diff_density_min -0.196 _refine_ls_extinction_coef 0.02(7) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.295 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 13 _refine_ls_number_reflns 48 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.295 _refine_ls_R_factor_all 0.1316 _refine_ls_R_factor_gt 0.1316 _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^)+(0.0508P)^2^+19.4433P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2949 _refine_ls_wR_factor_ref 0.2949 _reflns_number_gt 48 _reflns_number_total 48 _reflns_threshold_expression >2sigma(I) 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 -0.052(4) 0.146(7) 0.019(5) 0.030(11) Uiso d . 1 C H1 -0.0831 0.2424 0.0322 0.036 Uiso calc R 1 H C2 0.087(4) 0.083(7) 0.135(6) 0.026(11) Uiso d . 1 C H2 0.1456 0.1398 0.2295 0.032 Uiso calc R 1 H C3 0.141(5) -0.058(7) 0.115(6) 0.037(12) Uiso d . 1 C H3 0.2377 -0.0940 0.1911 0.045 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 5 117(5) C3 C1 H1 5 121.4 C2 C1 H1 . 121.4 C1 C2 C3 . 123(4) C1 C2 H2 . 118.4 C3 C2 H2 . 118.4 C1 C3 C2 5 120(4) C1 C3 H3 5 120.1 C2 C3 H3 . 120.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C3 5 1.38(5) C1 C2 . 1.40(4) C1 H1 . 0.9300 C2 C3 . 1.38(8) C2 H2 . 0.9300 C3 C1 5 1.38(5) 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 . 2(7) C1 C2 C3 C1 . 5 -2(7)