#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010425.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_2010425 loop_ _publ_author_name 'Shibakami, M.' 'Sekiya, A.' _publ_section_title ; Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate and Phenyl Benzoate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 326 _journal_page_last 330 _journal_paper_doi 10.1107/S0108270194003653 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C13 H9 F1 O2' _chemical_formula_sum 'C13 H9 F O2' _chemical_formula_weight 216.21 _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_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 98.98(2) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 5.7820(10) _cell_length_b 15.148(2) _cell_length_c 12.064(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298 _cell_measurement_theta_max 28.5 _cell_measurement_theta_min 27.7 _cell_volume 1043.7(3) _diffrn_measurement_device 'Rigaku AFC-7R' _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.125 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1813 _diffrn_reflns_theta_max 60.0 _diffrn_standards_decay_% -1.69 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.876 _exptl_absorpt_correction_T_max 1.18 _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_type 'empirical (DIFABS, Walker & Stuart, 1983)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.376 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.15 _refine_diff_density_min -0.17 _refine_ls_goodness_of_fit_obs 3.38 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 146 _refine_ls_number_reflns 1330 _refine_ls_R_factor_obs 0.046 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F~o~) = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.063 _reflns_number_observed 1330 _reflns_number_total 1636 _reflns_observed_criterion I>3\s(I) _cod_data_source_file as1092.cif _cod_data_source_block as1092_structure_1_of_3 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/\s^2^(F~o~) = 4F~o~^2^/\s^2^(F~o~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s^2^(F~o~) = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1043.8(3) _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C13 H9 F1 O2' _cod_database_code 2010425 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F(1) 1.3355(2) .55770(10) .84740(10) O(1) .7506(3) .56280(10) .60450(10) O(2) 1.0412(3) .64640(10) .69150(10) C(1) 1.1598(4) .49930(10) .8484(2) C(2) 1.1940(4) .4324(2) .9251(2) C(3) 1.0204(4) .3714(2) .9274(2) C(4) .8151(4) .3779(2) .8533(2) C(5) .7842(4) .44510(10) .7761(2) C(6) .9574(3) .50820(10) .7715(2) C(7) .9275(4) .58040(10) .6887(2) C(8) .6998(4) .62570(10) .5190(2) C(9) .8415(4) .63360(10) .4385(2) C(10) .7826(4) .6935(2) .3531(2) C(11) .5847(4) .74450(10) .3484(2) C(12) .4430(4) .7344(2) .4283(2) C(13) .4987(4) .6750(2) .5145(2) H(2) 1.3434 .4295 .9774 H(3) 1.0436 .3223 .9808 H(4) .6900 .3350 .8569 H(5) .6386 .4487 .7233 H(9) .9845 .5985 .4428 H(10) .8835 .6991 .2962 H(11) .5433 .7875 .2887 H(12) .2995 .7683 .4273 H(13) .4015 .6681 .5718 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(7) O(1) C(8) 117.8(2) yes F(1) C(1) C(2) 117.6(2) yes F(1) C(1) C(6) 119.3(2) yes C(2) C(1) C(6) 123.1(2) yes C(1) C(2) C(3) 119.0(2) yes C(2) C(3) C(4) 120.1(2) yes C(3) C(4) C(5) 120.1(2) yes C(4) C(5) C(6) 121.2(2) yes C(1) C(6) C(5) 116.5(2) yes C(1) C(6) C(7) 121.7(2) yes C(5) C(6) C(7) 121.8(2) yes O(1) C(7) O(2) 122.4(2) yes O(1) C(7) C(6) 111.0(2) yes O(2) C(7) C(6) 126.6(2) yes O(1) C(8) C(9) 120.1(2) yes O(1) C(8) C(13) 118.4(2) yes C(9) C(8) C(13) 121.4(2) yes C(8) C(9) C(10) 118.9(2) yes C(9) C(10) C(11) 120.6(2) yes C(10) C(11) C(12) 119.7(2) yes C(11) C(12) C(13) 120.7(2) yes C(8) C(13) C(12) 118.7(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F(1) C(1) . . 1.348(2) yes O(1) C(7) . . 1.351(3) yes O(1) C(8) . . 1.402(2) yes O(2) C(7) . . 1.193(2) yes C(1) C(2) . . 1.366(3) yes C(1) C(6) . . 1.382(3) yes C(2) C(3) . . 1.367(3) yes C(3) C(4) . . 1.373(3) yes C(4) C(5) . . 1.373(5) yes C(5) C(6) . . 1.392(3) yes C(6) C(7) . . 1.474(3) yes C(8) C(9) . . 1.369(3) yes C(8) C(13) . . 1.376(3) yes C(9) C(10) . . 1.376(3) yes C(10) C(11) . . 1.374(3) yes C(11) C(12) . . 1.367(3) yes C(12) C(13) . . 1.376(3) yes C(2) H(2) . . 0.988 no C(3) H(3) . . 0.980 no C(4) H(4) . . 0.978 no C(5) H(5) . . 0.975 no C(9) H(9) . . 0.978 no C(10) H(10) . . 0.972 no C(11) H(11) . . 0.973 no C(12) H(12) . . 0.974 no C(13) H(13) . . 0.962 no