#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100714.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_2100714 loop_ _publ_author_name 'Kre\p-benzosemiquinone radical in a solid state: an evidence of the stabilization of a low-barrier hydrogen bond ; _journal_coeditor_code WS5041 _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1051 _journal_page_last 1060 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C6 H5 O2' _chemical_formula_sum 'C6 H5 O2' _chemical_formula_weight 109.1 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 110.800(15) _cell_angle_beta 91.164(12) _cell_angle_gamma 91.443(15) _cell_formula_units_Z 1 _cell_length_a 3.7615(6) _cell_length_b 5.6996(12) _cell_length_c 5.9065(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 8.3 _cell_volume 118.28(4) _computing_cell_refinement 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_collection 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Enraf Nonius CAD4' _diffrn_measurement_method 'non-profiled omega/2theta scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54179 _diffrn_reflns_av_R_equivalents 0.0557 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1075 _diffrn_reflns_theta_full 76.39 _diffrn_reflns_theta_max 76.39 _diffrn_reflns_theta_min 8.03 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.973 _exptl_absorpt_correction_type none _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.532 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 51 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.354 _refine_diff_density_min -0.2 _refine_ls_extinction_coef 0.054(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 50 _refine_ls_number_reflns 499 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_gt 0.0361 _refine_ls_shift/su_max 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0384P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1055 _reflns_number_gt 422 _reflns_number_total 499 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ws5041.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -2 2 1 2 1 -2 2 -2 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _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 H H1 0.275(4) 0.076(3) 0.359(3) 0.016(4) Uiso d . 1 H H2 0.641(4) 0.216(3) 0.101(3) 0.018(4) Uiso d . 1 H H3 0.046(14) 0.459(11) 0.931(8) 0.050(14) Uiso d P 0.5 C C1 0.3718(3) 0.2476(2) 0.4109(2) 0.0136(4) Uani d . 1 O O1 0.0852(3) 0.32797(18) 0.78144(16) 0.0180(4) Uani d . 1 C C3 0.2827(3) 0.4133(2) 0.6480(2) 0.0126(4) Uani d . 1 C C2 0.5838(3) 0.3307(2) 0.2693(2) 0.0133(4) Uani d . 1 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 0.0130(7) 0.0126(6) 0.0150(7) -0.0012(5) -0.0016(5) 0.0050(5) O1 0.0238(6) 0.0169(6) 0.0139(6) -0.0017(4) 0.0038(4) 0.0062(4) C3 0.0113(7) 0.0153(7) 0.0126(7) -0.0010(5) 0.0003(5) 0.0065(5) C2 0.0130(7) 0.0143(7) 0.0115(7) 0.0000(5) 0.0004(5) 0.0031(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C2 . 1.3599(18) C1 C3 . 1.4357(19) C1 H1 . 0.972(18) O1 C3 . 1.2988(16) O1 H3 . 0.95(5) C3 C2 2_666 1.4378(17) C2 C3 2_666 1.4378(17) C2 H2 . 1.007(18) 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_site_symmetry_3 _geom_angle C2 C1 C3 . . 120.45(11) C2 C1 H1 . . 122.5(10) C3 C1 H1 . . 117.0(10) C3 O1 H3 . . 110(4) O1 C3 C1 . . 119.24(11) O1 C3 C2 . 2_666 121.98(11) C1 C3 C2 . 2_666 118.78(12) C1 C2 C3 . 2_666 120.76(12) C1 C2 H2 . . 120.4(10) C3 C2 H2 2_666 . 118.8(10) _cod_database_code 2100714