#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003669.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003669 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1470 _journal_page_last 1472 _publ_section_title ; (Z)-N-4-Fluorophenyl-C-phenylnitrone. Confirmation that the Exclusive Product of the Reaction Between Benzaldehyde and 4-Fluorophenylhydroxylamine is the Z Isomer ; _chemical_formula_moiety 'C13 H10 F1 N1 O1' _chemical_formula_sum 'C13 H10 F1 N1 O1' _chemical_formula_weight 215.23 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z -x,-y,-z _cell_length_a 5.590(2) _cell_length_b 25.299(4) _cell_length_c 7.310(2) _cell_angle_alpha 90 _cell_angle_beta 90.90(2) _cell_angle_gamma 90 _cell_volume 1034(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 5.19 _cell_measurement_theta_max 12.75 _exptl_absorpt_coefficient_mu 0.0943 _cell_measurement_temperature 296 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_t_min ? _exptl_absorpt_correction_t_max ? _diffrn_reflns_number 2097 _reflns_number_total 1861 _reflns_number_observed 740 _reflns_observed_criterion 'I>3\s(I)' _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0561 _refine_ls_wR_factor_obs 0.0695 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.478 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 740 _refine_ls_number_parameters 145 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.0101 _refine_diff_density_max 0.30436 _refine_diff_density_min -0.21486 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.002 0.002 H 'International Tables' 0.000 0.000 F 'International Tables' 0.014 0.010 N 'International Tables' 0.004 0.003 O 'International Tables' 0.008 0.006 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ##; ##CAD-4 Operations Manual (Enraf-Nonius, 1977) ##; ##; ##CAD-4 Operations Manual (Enraf-Nonius, 1977) ##; ##; ##TEXSAN PROCESS (Molecular Structure Corporation, 1985) ##; ##; TEXSAN FINISH. Literature Survey: CSSR (1984) ##; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.1337(6) 0.2323(2) 0.2906(7) 0.070(2) N1 0.3547(8) 0.2435(2) 0.2532(6) 0.044(2) C1 0.4103(9) 0.2999(2) 0.2437(7) 0.040(2) C2 0.6197(9) 0.3194(2) 0.3173(8) 0.047(3) C3 0.6646(9) 0.3728(3) 0.3125(8) 0.048(3) C4 0.495(1) 0.4047(2) 0.2295(8) 0.049(3) C5 0.2889(10) 0.3863(2) 0.1550(8) 0.050(3) C6 0.2447(9) 0.3327(2) 0.1631(8) 0.046(3) C7 0.5193(9) 0.2086(2) 0.2211(8) 0.043(3) C8 0.4902(9) 0.1517(2) 0.2271(7) 0.037(2) C9 0.6765(9) 0.1222(2) 0.1550(8) 0.048(3) C10 0.668(1) 0.0679(2) 0.1543(9) 0.055(3) C11 0.475(1) 0.0417(3) 0.2283(9) 0.057(3) C12 0.2919(10) 0.0708(3) 0.3028(9) 0.055(3) C13 0.2973(9) 0.1250(2) 0.3022(8) 0.045(3) F4 0.5392(6) 0.4577(1) 0.2259(5) 0.074(2) H2 0.7334 0.2961 0.3715 0.0564 H3 0.8072 0.3871 0.3645 0.0573 H5 0.1771 0.4097 0.0985 0.0597 H6 0.1004 0.3186 0.1130 0.0555 H7 0.6731 0.2217 0.1909 0.0511 H9 0.8111 0.1397 0.1057 0.0581 H10 0.7955 0.0483 0.1028 0.0665 H11 0.4692 0.0042 0.2279 0.0687 H12 0.1600 0.0530 0.3552 0.0654 H13 0.1689 0.1444 0.3533 0.0545 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.031(2) -0.003(2) 0.019(2) 0.050(3) 0.001(3) 0.131(4) N1 0.029(2) -0.002(2) -0.001(2) 0.045(3) -0.002(2) 0.058(3) C1 0.038(3) -0.002(2) -0.001(2) 0.035(3) -0.002(3) 0.046(3) C2 0.036(3) 0.011(3) -0.002(3) 0.040(4) 0.004(3) 0.065(4) C3 0.035(3) -0.004(3) -0.002(3) 0.049(4) -0.002(3) 0.059(4) C4 0.054(3) -0.005(3) 0.011(3) 0.030(3) -0.007(3) 0.062(4) C5 0.043(3) 0.011(3) -0.005(3) 0.041(4) 0.004(3) 0.064(4) C6 0.036(3) 0.003(3) -0.009(3) 0.045(4) -0.003(3) 0.057(4) C7 0.031(3) -0.001(3) 0.004(2) 0.036(3) -0.002(3) 0.060(4) C8 0.031(3) -0.005(2) -0.005(2) 0.036(3) -0.001(2) 0.044(3) C9 0.040(3) 0.000(3) 0.008(3) 0.046(4) 0.003(3) 0.060(4) C10 0.046(3) 0.011(3) 0.000(3) 0.042(4) -0.004(3) 0.078(5) C11 0.058(4) -0.006(3) -0.006(3) 0.035(3) -0.004(3) 0.079(5) C12 0.045(4) -0.016(3) 0.006(3) 0.048(4) 0.000(3) 0.071(4) C13 0.040(3) -0.001(3) 0.000(3) 0.039(4) 0.004(3) 0.058(4) F4 0.073(2) 0.000(2) 0.001(2) 0.039(2) -0.001(2) 0.109(3)