#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007154.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_2007154 loop_ _publ_author_name 'Kennedy, A. R.' 'Okoth, M. O.' 'Sheen, D. B.' 'Sherwood, J. N.' 'Vrcelj, R. M.' _publ_section_title ; Two New Structures of 5-Nitrouracil ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 547 _journal_page_last 550 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C4 H3 N3 O4, C2 H6 O1 S1' _chemical_formula_sum 'C6 H9 N3 O5 S' _chemical_formula_weight 235.21 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 95.823(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.8580(10) _cell_length_b 6.9619(6) _cell_length_c 15.8220(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 25.1 _cell_volume 970.68(15) _diffrn_ambient_temperature 295 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0089 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 2651 _diffrn_reflns_theta_max 28.01 _diffrn_reflns_theta_min 2.50 _diffrn_standards_decay_% 20.4 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.341 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.609 _exptl_crystal_density_meas none _exptl_crystal_description 'cut block' _exptl_crystal_F_000 488.00 _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.40 _refine_diff_density_max 0.27 _refine_diff_density_min -0.22 _refine_ls_extinction_coef '2.3(4) x 10^-6^' _refine_ls_extinction_method ; Zachariasen (1968) type 2, Gaussian isotropic ; _refine_ls_goodness_of_fit_obs 2.132 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 173 _refine_ls_number_reflns 2042 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0350 _refine_ls_R_factor_obs 0.0297 _refine_ls_shift/esd_max 0.0020 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0502 _refine_ls_wR_factor_obs 0.0492 _reflns_number_observed 2042 _reflns_number_total 2496 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file cf1206.cif _[local]_cod_data_source_block IV _[local]_cod_cif_authors_sg_H-M 'P 21/n ' _[local]_cod_chemical_formula_sum_orig 'C6 H9 N3 O5 S1 ' _cod_original_cell_volume 970.70(10) _cod_database_code 2007154 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2-x,1/2+y,1/2-z ' -x, -y, -z' 1/2+x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0489(2) 0.0281(2) 0.0353(2) -0.00400(10) 0.00130(10) -0.00120(10) O1 0.0567(6) 0.0317(5) 0.0533(6) -0.0087(5) -0.0007(5) -0.0057(4) O2 0.0579(7) 0.0460(7) 0.0727(8) -0.0025(5) -0.0275(6) 0.0024(5) O3 0.0470(6) 0.0592(7) 0.0571(7) -0.0115(5) -0.0078(5) -0.0038(5) O4 0.0606(8) 0.0618(8) 0.0739(9) 0.0009(6) -0.0183(7) 0.0279(6) O5 0.0541(6) 0.0292(5) 0.0343(5) 0.0011(4) -0.0054(4) 0.0019(4) N1 0.0431(6) 0.0247(6) 0.0409(6) 0.0012(5) -0.0023(5) 0.0021(4) N2 0.0427(6) 0.0248(5) 0.0391(6) -0.0039(5) -0.0007(5) -0.0030(4) N3 0.0389(6) 0.0471(7) 0.0357(6) 0.0004(5) 0.0002(5) 0.0020(5) C1 0.0385(7) 0.0304(6) 0.0317(6) -0.0028(5) 0.0049(5) -0.0007(5) C2 0.0404(7) 0.0319(7) 0.0410(7) -0.0011(5) -0.0018(6) 0.0009(5) C3 0.0399(7) 0.0272(6) 0.0364(6) 0.0025(5) 0.0049(5) 0.0017(5) C4 0.0351(6) 0.0327(6) 0.0314(6) 0.0000(5) 0.0010(5) 0.0007(5) C5 0.0528(10) 0.0520(10) 0.0541(9) -0.0077(8) 0.0055(8) 0.0111(8) C6 0.0464(9) 0.085(2) 0.0450(9) 0.0030(10) -0.0090(7) 0.0015(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type S1 0.74755(4) 1.37225(5) 0.46078(2) 0.0376(3) Uani O1 0.90450(10) 0.3331(2) 0.70742(7) 0.0476(5) Uani O2 1.27420(10) 0.6491(2) 0.87107(9) 0.0612(6) Uani O3 0.67840(10) 0.5690(2) 0.63578(8) 0.0553(6) Uani O4 0.7438(2) 0.8616(2) 0.61533(9) 0.0671(8) Uani O5 0.72100(10) 1.34370(10) 0.36490(6) 0.0399(5) Uani N1 1.08380(10) 0.4962(2) 0.79035(7) 0.0367(5) Uani N2 1.09990(10) 0.8284(2) 0.79110(7) 0.0359(5) Uani N3 0.76660(10) 0.7034(2) 0.64869(7) 0.0408(6) Uani C1 0.95610(10) 0.4872(2) 0.73185(8) 0.0334(6) Uani C2 1.1617(2) 0.6558(2) 0.82096(9) 0.0382(6) Uani C3 0.9760(2) 0.8389(2) 0.73547(8) 0.0344(6) Uani C4 0.90140(10) 0.6783(2) 0.70557(8) 0.0332(6) Uani C5 0.6146(2) 1.2221(3) 0.50610(10) 0.0529(9) Uani C6 0.9134(2) 1.2380(4) 0.49370(10) 0.0596(10) Uani H1 1.124(2) 0.385(3) 0.8080(10) 0.047(5) Uiso H2 1.142(2) 0.926(3) 0.8130(10) 0.048(5) Uiso H3 0.944(2) 0.956(3) 0.7182(10) 0.039(4) Uiso H4 0.634(2) 1.221(3) 0.5660(10) 0.073(6) Uiso H5 0.627(3) 1.100(4) 0.484(2) 0.085(8) Uiso H6 0.524(3) 1.268(4) 0.495(2) 0.086(7) Uiso H7 0.888(3) 1.107(4) 0.473(2) 0.091(8) Uiso H8 0.923(2) 1.245(3) 0.553(2) 0.079(6) Uiso H9 0.987(3) 1.300(3) 0.4750(10) 0.068(6) Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables' H 0.000 0.000 'International Tables' N 0.006 0.003 'International Tables' O 0.011 0.006 'International Tables' S 0.125 0.123 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 2 2 -3 3 4 3 3 -4 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 O5 S1 C5 106.39(8) no O5 S1 C6 105.24(8) no C5 S1 C6 97.70(10) no C1 N1 C2 128.20(10) yes C2 N2 C3 122.80(10) yes O3 N3 O4 122.70(10) yes O3 N3 C4 119.30(10) yes O4 N3 C4 118.00(10) yes O1 C1 N1 120.50(10) yes O1 C1 C4 127.60(10) yes N1 C1 C4 111.90(10) yes O2 C2 N1 123.50(10) yes O2 C2 N2 121.90(10) yes N1 C2 N2 114.60(10) yes N2 C3 C4 121.50(10) yes N3 C4 C1 121.40(10) yes N3 C4 C3 117.60(10) yes C1 C4 C3 121.00(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 O5 1.5250(10) no S1 C5 1.779(2) no S1 C6 1.774(2) no O1 C1 1.214(2) yes O2 C2 1.210(2) yes O3 N3 1.223(2) yes O4 N3 1.229(2) yes N1 C1 1.389(2) yes N1 C2 1.370(2) yes N1 H1 0.88(2) no N2 C2 1.384(2) yes N2 C3 1.337(2) yes N2 H2 0.83(2) no N3 C4 1.432(2) yes C1 C4 1.462(2) yes C3 C4 1.359(2) yes C3 H3 0.90(2) no C5 H4 0.95(2) no C5 H5 0.93(3) no C5 H6 0.86(3) no C6 H7 0.99(3) no C6 H8 0.94(2) no C6 H9 0.86(2) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O3 N3 C4 C3 -163.40(10) yes O4 N3 C4 C3 15.9(2) yes