#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003452.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_2003452 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 926 _journal_page_last 927 _publ_section_title ; N,N-Diethyl-4-(methylsulfonyl)-2-nitroaniline ; _chemical_formula_sum 'C11 H16 N2 O4 S' _chemical_formula_weight 272.32 _cell_length_a 5.035(1) _cell_length_b 11.684(1) _cell_length_c 21.792(3) _cell_angle_alpha 90. _cell_angle_beta 90.54(2) _cell_angle_gamma 90. _cell_volume 1282(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.41 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11 _cell_measurement_theta_max 15 _exptl_absorpt_coefficient_mu 0.249 _cell_measurement_temperature 293 _exptl_crystal_description needle _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_colour yellow _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method \w-2\q _exptl_absorpt_correction_type none _diffrn_reflns_number 2865 _reflns_number_total 2797 _reflns_number_observed 1386 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_theta_max 27 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 2 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.044 _refine_ls_wR_factor_obs 0.053 _refine_ls_goodness_of_fit_obs 2.3 _refine_ls_number_reflns 1386 _refine_ls_number_parameters 223 _refine_ls_hydrogen_treatment 'refall except H11B which was not refined' _refine_ls_weighting_scheme '1/\s^2^(F)' _refine_ls_shift/esd_max 0.23 _refine_diff_density_max 0.6 _refine_diff_density_min -0.4 _refine_ls_extinction_method none _atom_type_scat_source ;International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B and 2.3.1) ; _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 0.6510(6) 0.2527(3) 0.5213(2) 0.041 C2 0.7487(7) 0.3245(3) 0.5662(2) 0.043 C3 0.9105(6) 0.2825(3) 0.6118(2) 0.040 C4 0.9737(7) 0.1654(3) 0.6179(2) 0.047 C5 0.8763(9) 0.0965(4) 0.5695(2) 0.057 C6 0.7225(8) 0.1383(3) 0.5228(2) 0.051 C7 0.6773(10) 0.3801(5) 0.4144(2) 0.059 C8 1.1001(8) 0.1639(4) 0.7289(2) 0.058 C9 0.8259(9) 0.1867(6) 0.7510(2) 0.075 C10 1.2456(11) 0.0061(5) 0.6587(3) 0.079 C11 1.0771(17) -0.0869(5) 0.6793(3) 0.110 N1 1.0388(6) 0.3703(3) 0.6496(1) 0.052 N2 1.1107(7) 0.1187(3) 0.6661(2) 0.061 O1 0.3417(5) 0.2130(3) 0.4285(1) 0.073 O2 0.2740(5) 0.3922(2) 0.4863(1) 0.063 O3 1.2762(5) 0.3600(3) 0.6618(1) 0.073 O4 0.9096(6) 0.4537(3) 0.6643(1) 0.077 S 0.45238(17) 0.30780(9) 0.46148(4) 0.049 H2 0.726(6) 0.396(3) 0.564(1) 0.036(9) H5 0.917(6) 0.023(3) 0.572(1) 0.034(9) H6 0.678(6) 0.091(3) 0.492(1) 0.034(8) H7A 0.784(8) 0.330(4) 0.400(2) 0.06(1) H7B 0.586(8) 0.406(4) 0.383(2) 0.07(1) H7C 0.744(8) 0.439(4) 0.439(2) 0.07(1) H8A 1.153(6) 0.110(3) 0.756(2) 0.04(1) H8B 1.210(8) 0.234(4) 0.736(2) 0.09(1) H9A 0.827(8) 0.214(4) 0.794(2) 0.09(1) H9B 0.744(10) 0.254(4) 0.727(2) 0.10(2) H9C 0.725(11) 0.104(5) 0.759(2) 0.12(2) H10A 1.404(8) -0.004(3) 0.686(2) 0.08(1) H10B 1.299(9) -0.020(4) 0.614(2) 0.10(2) H11A 1.022(10) -0.076(5) 0.722(3) 0.11(2) H11B 1.18555 -0.16589 0.67805 0.100 H11C 0.922(12) -0.085(5) 0.657(3) 0.12(2) 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 C1 0.040(2) -0.004(2) -0.002(1) 0.044(2) 0.001(2) 0.039(2) C2 0.040(2) -0.002(2) 0.002(1) 0.037(2) 0.000(2) 0.050(2) C3 0.041(2) -0.002(1) 0.000(2) 0.040(2) -0.003(2) 0.040(2) C4 0.052(2) 0.006(2) -0.003(2) 0.046(2) -0.001(2) 0.042(2) C5 0.081(3) 0.012(2) -0.004(2) 0.036(2) -0.001(2) 0.054(3) C6 0.071(3) -0.003(2) -0.004(2) 0.043(2) -0.007(2) 0.040(2) C7 0.061(3) -0.003(3) -0.004(2) 0.070(3) 0.010(2) 0.048(3) C8 0.065(3) 0.004(2) -0.013(2) 0.060(3) 0.002(2) 0.047(2) C9 0.068(3) -0.002(3) 0.003(2) 0.095(4) 0.008(3) 0.061(3) C10 0.085(3) 0.018(3) -0.022(3) 0.075(4) -0.006(3) 0.078(4) C11 0.156(6) -0.003(4) -0.049(5) 0.081(4) 0.005(4) 0.092(5) N1 0.056(2) -0.009(2) -0.006(1) 0.052(2) 0.002(2) 0.048(2) N2 0.081(2) 0.018(2) -0.014(2) 0.049(2) -0.003(2) 0.054(2) O1 0.078(2) -0.020(2) -0.032(2) 0.071(2) -0.002(2) 0.070(2) O2 0.041(1) 0.009(1) -0.006(1) 0.074(2) 0.003(2) 0.076(2) O3 0.052(2) -0.019(1) -0.017(1) 0.087(2) 0.005(2) 0.080(2) O4 0.083(2) 0.001(2) -0.011(2) 0.059(2) -0.028(2) 0.091(2) S 0.0427(5) -.0066(5) -.0127(4) 0.0535(6) 0.0027(5) 0.0520(5)