#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010427.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_2010427 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_volume 51 _journal_year 1995 _chemical_formula_moiety 'C13 H10 O2' _chemical_formula_sum 'C13 H10 O2' _chemical_formula_weight 198.22 _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 101.060(10) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 5.6890(10) _cell_length_b 14.7340(10) _cell_length_c 12.3850(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298 _cell_measurement_theta_max 28.4 _cell_measurement_theta_min 27.4 _cell_volume 1018.9(2) _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 0.014 _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 1774 _diffrn_reflns_theta_max 60.0 _diffrn_standards_decay_% -3.12 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.662 _exptl_absorpt_correction_T_max 1.46 _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_type 'DIFABS (Walker & Stuart, 1983)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.292 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.10 _refine_diff_density_min -0.12 _refine_ls_goodness_of_fit_obs 2.52 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 136 _refine_ls_number_reflns 1316 _refine_ls_R_factor_obs 0.036 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme '1/\s^2^(F~o~) = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_wR_factor_obs 0.054 _reflns_number_observed 1316 _reflns_number_total 1598 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file as1092.cif _[local]_cod_data_source_block as1092_structure_3_of_3 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 2010427 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 O(1) .2552(2) .07376(8) .90020(10) O(2) -.0863(3) .14350(10) .82410(10) C(1) -.1752(3) .00520(10) .66110(10) C(2) -.2023(4) -.06120(10) .5816(2) C(3) -.0189(4) -.12030(10) .5770(2) C(4) .1934(4) -.11350(10) .6511(2) C(5) .2228(3) -.04720(10) .73160(10) C(6) .0371(3) .01260(10) .73670(10) C(7) .0552(3) .08380(10) .82230(10) C(8) .2973(3) .13690(10) .98780(10) C(9) .1535(3) .14000(10) 1.06410(10) C(10) .2093(4) .19980(10) 1.15150(10) C(11) .4083(4) .25430(10) 1.16080(10) C(12) .5528(4) .24910(10) 1.08400(10) C(13) .4977(3) .19000(10) .99630(10) H(1) -.3068 .0481 .6644 H(2) -.3553 -.0663 .5292 H(3) -.0389 -.1683 .5193 H(4) .3248 -.1555 .6468 H(5) .3719 -.0418 .7844 H(9) .0137 .1008 1.0567 H(10) .1065 .2051 1.2053 H(11) .4476 .2976 1.2227 H(12) .6939 .2879 1.0898 H(13) .5974 .1862 .9414 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 O(1) C(7) . . 1.351(2) yes O(1) C(8) . . 1.415(2) yes O(2) C(7) . . 1.195(2) yes C(1) C(2) . . 1.376(3) yes C(1) C(6) . . 1.383(2) yes C(2) C(3) . . 1.368(3) yes C(3) C(4) . . 1.373(3) yes C(4) C(5) . . 1.382(3) yes C(5) C(6) . . 1.386(2) yes C(6) C(7) . . 1.481(2) yes C(8) C(9) . . 1.364(3) yes C(8) C(13) . . 1.371(3) yes C(9) C(10) . . 1.384(3) yes C(10) C(11) . . 1.375(3) yes C(11) C(12) . . 1.373(3) yes C(12) C(13) . . 1.381(3) yes C(1) H(1) . . 0.987 no C(2) H(2) . . 0.984 no C(3) H(3) . . 0.997 no C(4) H(4) . . 0.981 no C(5) H(5) . . 0.970 no C(9) H(9) . . 0.974 no C(10) H(10) . . 0.970 no C(11) H(11) . . 0.989 no C(12) H(12) . . 0.977 no C(13) H(13) . . 0.967 no 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) 118.10(10) yes C(2) C(1) C(6) 120.3(2) yes C(1) C(2) C(3) 120.1(2) yes C(2) C(3) C(4) 120.3(2) yes C(3) C(4) C(5) 120.2(2) yes C(4) C(5) C(6) 119.6(2) yes C(1) C(6) C(5) 119.6(2) yes C(1) C(6) C(7) 118.2(2) yes C(5) C(6) C(7) 122.2(2) yes O(1) C(7) O(2) 123.1(2) yes O(1) C(7) C(6) 111.50(10) yes O(2) C(7) C(6) 125.4(2) yes O(1) C(8) C(9) 121.2(2) yes O(1) C(8) C(13) 116.8(2) yes C(9) C(8) C(13) 121.9(2) yes C(8) C(9) C(10) 119.0(2) yes C(9) C(10) C(11) 119.9(2) yes C(10) C(11) C(12) 120.1(2) yes C(11) C(12) C(13) 120.3(2) yes C(8) C(13) C(12) 118.7(2) yes