#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2205022.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_2205022 loop_ _publ_author_name 'Juan Men' 'Fengcai Gu' 'Huifang Sun' _publ_section_title ; p-Phenylene diacetate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o471 _journal_page_last o472 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'C10 H10 O4' _chemical_formula_moiety 'C10 H10 O4' _chemical_formula_sum 'C10 H10 O4' _chemical_formula_weight 194.18 _chemical_melting_point 397 _chemical_name_systematic ; p-Phenylene diacetate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 101.055(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.740(2) _cell_length_b 5.6749(13) _cell_length_c 11.484(2) _cell_measurement_reflns_used 682 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.55 _cell_measurement_theta_min 2.68 _cell_volume 495.1(2) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1997)' _computing_data_reduction 'SAINT (Bruker, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker SMART CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0191 _diffrn_reflns_av_sigmaI/netI 0.0221 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3186 _diffrn_reflns_theta_full 27.90 _diffrn_reflns_theta_max 27.90 _diffrn_reflns_theta_min 2.68 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.101 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 204 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.163 _refine_diff_density_min -0.132 _refine_ls_extinction_coef 0.053(10) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 66 _refine_ls_number_reflns 1188 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0632 _refine_ls_R_factor_gt 0.0393 _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^)+(0.0473P)^2^+0.0732P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1052 _refine_ls_wR_factor_ref 0.1162 _reflns_number_gt 769 _reflns_number_total 1188 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cf6399.cif _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2205022 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 O1 0.83921(14) 0.0839(2) 0.76777(8) 0.0622(4) Uani d . 1 O O2 0.64315(17) 0.3220(3) 0.82388(10) 0.0857(5) Uani d . 1 O C1 1.03483(19) 0.2061(3) 0.94518(13) 0.0539(4) Uani d . 1 C H1 1.0582 0.3444 0.9076 0.065 Uiso calc R 1 H C2 0.91802(18) 0.0446(3) 0.88665(12) 0.0490(4) Uani d . 1 C C3 0.88261(19) -0.1611(3) 0.93944(13) 0.0536(4) Uani d . 1 C H3 0.8038 -0.2694 0.8981 0.064 Uiso calc R 1 H C4 0.69903(19) 0.2308(3) 0.74607(13) 0.0531(4) Uani d . 1 C C5 0.6303(2) 0.2546(3) 0.61749(13) 0.0688(5) Uani d . 1 C H5A 0.5705 0.1123 0.5879 0.103 Uiso calc R 1 H H5B 0.7261 0.2826 0.5772 0.103 Uiso calc R 1 H H5C 0.5495 0.3845 0.6037 0.103 Uiso calc R 1 H 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 O1 0.0677(7) 0.0783(8) 0.0403(6) 0.0212(6) 0.0093(5) -0.0009(5) O2 0.0927(10) 0.1048(11) 0.0582(7) 0.0430(8) 0.0113(6) -0.0077(7) C1 0.0620(9) 0.0473(8) 0.0537(9) 0.0004(7) 0.0142(7) 0.0059(6) C2 0.0528(8) 0.0548(9) 0.0396(8) 0.0109(7) 0.0097(6) -0.0019(6) C3 0.0552(9) 0.0509(9) 0.0537(9) -0.0018(7) 0.0077(7) -0.0066(7) C4 0.0523(8) 0.0568(9) 0.0499(8) 0.0021(7) 0.0092(7) 0.0042(7) C5 0.0621(10) 0.0928(14) 0.0490(9) -0.0009(9) 0.0039(7) 0.0126(9) 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 ; O O 0.0106 0.0060 ; 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_site_symmetry_3 _geom_angle C4 O1 C2 . . 117.45(11) C2 C1 C3 . 3_757 119.20(14) C2 C1 H1 . . 120.4 C3 C1 H1 3_757 . 120.4 C3 C2 C1 . . 121.54(14) C3 C2 O1 . . 118.74(13) C1 C2 O1 . . 119.63(14) C2 C3 C1 . 3_757 119.25(14) C2 C3 H3 . . 120.4 C1 C3 H3 3_757 . 120.4 O2 C4 O1 . . 121.77(14) O2 C4 C5 . . 126.94(15) O1 C4 C5 . . 111.29(13) C4 C5 H5A . . 109.5 C4 C5 H5B . . 109.5 H5A C5 H5B . . 109.5 C4 C5 H5C . . 109.5 H5A C5 H5C . . 109.5 H5B C5 H5C . . 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1 C4 . 1.3533(18) O1 C2 . 1.4023(16) O2 C4 . 1.1839(18) C1 C2 . 1.370(2) C1 C3 3_757 1.3801(19) C1 H1 . 0.930 C2 C3 . 1.367(2) C3 C1 3_757 1.3801(19) C3 H3 . 0.930 C4 C5 . 1.477(2) C5 H5A . 0.960 C5 H5B . 0.960 C5 H5C . 0.960 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 3_757 . -0.6(2) C3 C1 C2 O1 3_757 . -177.25(12) C4 O1 C2 C3 . . 102.19(16) C4 O1 C2 C1 . . -81.10(17) C1 C2 C3 C1 . 3_757 0.6(2) O1 C2 C3 C1 . 3_757 177.28(12) C2 O1 C4 O2 . . -0.6(2) C2 O1 C4 C5 . . -179.93(13)