#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009647.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_2009647 loop_ _publ_author_name 'Shibakami, M.' 'Tamura, M.' 'Arimura, T.' 'Kurosawa, S.' 'Sekiya, A.' _publ_section_title ; Phenyl 3-fluorobenzoate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 592 _journal_page_last 594 _journal_paper_doi 10.1107/S0108270193008625 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C13 H9 F1 O2' _chemical_formula_sum 'C13 H9 F O2' _chemical_formula_weight 216.21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.827(2) _cell_length_b 23.364(2) _cell_length_c 5.843(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 28.4 _cell_measurement_theta_min 27.3 _cell_volume 1068.5(5) _diffrn_measurement_device 'Rigaku AFC-7R' _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 984 _diffrn_reflns_theta_max 60.0 _diffrn_standards_decay_% -5 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.819 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.344 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.14 _refine_diff_density_min -0.15 _refine_ls_extinction_coef 5.448E-8 _refine_ls_extinction_method Lorentz-polarization _refine_ls_goodness_of_fit_obs 3.45 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 146 _refine_ls_number_reflns 753 _refine_ls_R_factor_obs 0.043 _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 0.047 _reflns_number_observed 753 _reflns_number_total 984 _reflns_observed_criterion I>3\s(I) _cod_data_source_file oh1041.cif _cod_data_source_block oh1041_structure_1_of_1 _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 1068.6(3) _cod_original_formula_sum 'C13 H9 F1 O2' _cod_database_code 2009647 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F(1) .3053(4) .10010(10) .1499(6) O(1) .6272(4) -.11510(10) -.1710(6) O(2) .4388(4) -.10460(10) .1175(5) C(1) .5058(6) -.0233(2) -.1015(8) C(2) .5756(6) .0005(2) -.2933(9) C(3) .5520(7) .0583(2) -.3348(10) C(4) .4627(7) .0925(2) -.1931(10) C(5) .3966(7) .0674(2) -.0019(10) C(6) .4131(6) .0102(2) .0554(8) C(7) .5337(6) -.0856(2) -.0608(8) C(8) .4402(6) -.1643(2) .1646(8) C(9) .3537(7) -.2004(2) .0187(9) C(10) .3460(7) -.2577(2) .0772(10) C(11) .4224(7) -.2780(2) .2692(9) C(12) .5088(7) -.2409(2) .4053(8) C(13) .5192(6) -.1831(2) .3539(9) H(1) .6460 -.0238 -.4031 H(2) .6029 .0757 -.4796 H(3) .4457 .1350 -.2261 H(4) .3626 -.0066 .2023 H(5) .2961 -.1853 -.1282 H(6) .2818 -.2856 -.0270 H(7) .4145 -.3203 .3109 H(8) .5680 -.2559 .5480 H(9) .5829 -.1557 .4579 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(2) C(8) 117.8(3) yes C(2) C(1) C(6) 120.9(4) yes C(2) C(1) C(7) 118.1(4) yes C(6) C(1) C(7) 121.0(4) yes C(1) C(2) C(3) 119.2(5) yes C(2) C(3) C(4) 122.7(5) yes C(3) C(4) C(5) 116.5(5) yes F(1) C(5) C(4) 119.2(5) yes F(1) C(5) C(6) 115.5(5) yes C(4) C(5) C(6) 125.3(5) yes C(1) C(6) C(5) 115.3(4) yes O(1) C(7) O(2) 124.2(4) yes O(1) C(7) C(1) 124.6(5) yes O(2) C(7) C(1) 111.2(4) yes O(2) C(8) C(9) 118.5(4) yes O(2) C(8) C(13) 118.9(4) yes C(9) C(8) C(13) 122.5(4) yes C(8) C(9) C(10) 117.5(5) yes C(9) C(10) C(11) 121.6(5) yes C(10) C(11) C(12) 118.7(5) yes C(11) C(12) C(13) 121.7(5) yes C(8) C(13) C(12) 118.1(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag F(1) C(5) 1.371(5) yes O(1) C(7) 1.194(5) yes O(2) C(7) 1.354(5) yes O(2) C(8) 1.422(5) yes C(1) C(2) 1.366(6) yes C(1) C(6) 1.407(6) yes C(1) C(7) 1.491(6) yes C(2) C(3) 1.385(6) yes C(3) C(4) 1.345(6) yes C(4) C(5) 1.365(7) yes C(5) C(6) 1.383(6) yes C(8) C(9) 1.377(6) yes C(8) C(13) 1.340(6) yes C(9) C(10) 1.382(6) yes C(10) C(11) 1.357(7) yes C(11) C(12) 1.358(7) yes C(12) C(13) 1.386(6) yes