#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203315.hkl $ #------------------------------------------------------------------------------ # # 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_2203315_Fobs loop_ _publ_author_name 'Crockett, Rowena' 'Forrester, Alexander R.' 'Howie, R. Alan' _publ_section_title ; 1,4-Diacetyl-1,2,4-triazolin-5-one ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o460 _journal_page_last o461 _journal_volume 60 _journal_year 2004 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.540 _cell_angle_gamma 90.000 _cell_length_a 6.5720 _cell_length_b 6.1990 _cell_length_c 9.4630 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file lh6173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C6H7N3O3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 3.52 4.72 0.18 o 2 0 0 217.78 208.70 3.88 o 3 0 0 68.68 74.20 1.70 o 4 0 0 11.50 15.77 0.52 o 5 0 0 129.25 131.13 2.64 o 6 0 0 305.14 270.91 6.11 o 7 0 0 5.79 4.53 0.50 o 8 0 0 5.75 5.34 0.63 o 1 1 0 677.98 653.37 5.89 o 2 1 0 34.05 37.42 0.81 o 3 1 0 427.13 470.44 7.49 o 4 1 0 8.24 11.58 0.46 o 5 1 0 1.33 0.79 0.31 o 6 1 0 15.44 13.50 0.70 o 7 1 0 0.25 0.00 0.22 o 8 1 0 5.26 5.96 0.66 o 0 2 0 11335.94 11640.23 126.89 o 1 2 0 0.03 0.00 0.05 o 2 2 0 136.94 138.16 2.72 o 3 2 0 29.91 29.00 0.70 o 4 2 0 5.06 5.39 0.39 o 5 2 0 89.96 90.05 1.90 o 6 2 0 211.47 204.65 4.49 o 7 2 0 4.09 3.80 0.51 o 8 2 0 5.30 5.86 0.65 o 1 3 0 118.94 118.44 2.28 o 2 3 0 20.80 20.82 0.55 o 3 3 0 142.32 153.57 2.97 o 4 3 0 5.82 7.75 0.47 o 5 3 0 3.50 2.30 0.40 o 6 3 0 8.29 9.56 0.65 o 7 3 0 0.51 0.70 0.41 o 0 4 0 1568.26 1558.05 16.68 o 1 4 0 0.30 0.89 0.28 o 2 4 0 39.09 37.87 0.88 o 3 4 0 1.53 1.92 0.35 o 4 4 0 0.76 0.39 0.34 o 5 4 0 30.80 31.19 0.99 o 6 4 0 78.16 79.78 1.98 o 7 4 0 1.49 1.99 0.47 o 1 5 0 37.57 35.87 0.91 o 2 5 0 4.15 4.07 0.42 o 3 5 0 28.10 31.61 0.92 o 4 5 0 3.50 3.25 0.46 o 5 5 0 3.87 3.84 0.50 o 6 5 0 2.40 1.79 0.53 o 0 6 0 218.22 200.86 3.83 o 1 6 0 0.37 0.23 0.36 o 2 6 0 8.62 7.06 0.57 o 3 6 0 0.26 0.00 0.42 o 4 6 0 0.12 0.98 0.39 o 5 6 0 6.57 6.40 0.67 o 1 7 0 10.11 9.60 0.68 o 2 7 0 0.58 0.21 0.40 o 3 7 0 4.54 6.29 0.60 o 4 7 0 1.69 0.85 0.50 o 0 8 0 29.92 29.94 1.22 o 1 8 0 0.25 0.96 0.47 o -8 0 1 15.98 15.06 0.82 o -7 0 1 7.47 7.79 0.58 o -6 0 1 92.94 79.70 1.89 o -5 0 1 178.79 178.86 3.46 o -4 0 1 151.84 159.68 3.49 o -3 0 1 153.36 153.33 2.88 o -2 0 1 160.91 162.98 3.39 o -1 0 1 210.28 226.79 2.97 o 0 0 1 1740.48 1568.56 22.22 o 1 0 1 0.23 0.00 0.05 o 2 0 1 0.54 0.19 0.17 o 3 0 1 148.31 149.33 3.04 o 4 0 1 71.24 67.86 1.54 o 5 0 1 56.01 53.37 1.33 o 6 0 1 27.91 28.47 0.91 o 7 0 1 1.10 0.11 0.74 o 8 0 1 2.35 2.83 0.53 o -8 1 1 0.01 0.22 0.42 o -7 1 1 5.00 4.55 0.53 o -6 1 1 1.20 1.09 0.35 o -5 1 1 0.02 0.00 0.25 o -4 1 1 12.93 11.17 0.45 o -3 1 1 13.03 13.69 0.42 o -2 1 1 49.84 60.30 1.29 o -1 1 1 2901.38 3175.48 14.22 o 0 1 1 108.30 102.14 1.53 o 1 1 1 264.74 236.78 3.83 o 2 1 1 2.62 2.12 0.20 o 3 1 1 265.95 278.56 6.01 o 4 1 1 16.47 18.07 0.59 o 5 1 1 166.07 148.40 3.38 o 6 1 1 7.00 6.21 0.51 o 7 1 1 0.54 0.57 0.37 o 8 1 1 10.43 12.46 0.81 o -8 2 1 11.76 11.54 0.79 o -7 2 1 5.06 4.84 0.53 o -6 2 1 66.47 61.27 1.51 o -5 2 1 103.79 102.96 2.18 o -4 2 1 91.67 95.42 2.07 o -3 2 1 59.23 53.45 1.12 o -2 2 1 80.75 82.92 1.72 o -1 2 1 103.23 101.44 2.12 o 0 2 1 1089.21 1059.63 6.76 o 1 2 1 0.06 0.04 0.35 o 2 2 1 1.27 1.58 0.22 o 3 2 1 101.53 100.57 2.29 o 4 2 1 33.85 36.56 0.88 o 5 2 1 37.73 35.82 0.98 o 6 2 1 23.30 23.73 0.88 o 7 2 1 1.06 1.75 0.39 o -7 3 1 3.13 3.13 0.49 o -6 3 1 1.32 1.50 0.42 o -5 3 1 0.32 0.04 1.24 o -4 3 1 6.99 5.46 0.43 o -3 3 1 0.23 0.54 0.25 o -2 3 1 21.82 21.70 0.55 o -1 3 1 717.71 679.35 9.48 o 0 3 1 23.94 23.22 0.40 o 1 3 1 10.27 11.27 0.42 o 2 3 1 6.05 5.45 0.34 o 3 3 1 59.24 56.51 1.24 o 4 3 1 14.10 14.27 0.60 o 5 3 1 81.49 81.20 1.80 o 6 3 1 2.97 3.70 0.50 o 7 3 1 0.33 0.00 64.55 o -7 4 1 1.53 2.40 0.49 o -6 4 1 28.00 28.73 1.02 o -5 4 1 29.10 28.83 0.96 o -4 4 1 24.55 26.29 0.83 o -3 4 1 9.86 9.33 0.50 o -2 4 1 9.06 8.01 0.44 o -1 4 1 15.76 15.59 0.57 o 0 4 1 263.13 240.83 3.26 o 1 4 1 1.29 1.66 0.29 o 2 4 1 0.01 0.21 0.26 o 3 4 1 31.43 31.10 0.83 o 4 4 1 3.93 5.21 0.45 o 5 4 1 12.64 13.04 0.71 o 6 4 1 12.88 11.66 0.75 o -6 5 1 1.07 0.34 0.45 o -5 5 1 0.69 0.96 0.41 o -4 5 1 4.34 3.70 0.47 o -3 5 1 4.16 4.61 0.45 o -2 5 1 2.78 1.74 0.35 o -1 5 1 119.78 111.75 2.10 o 0 5 1 2.44 2.93 0.28 o 1 5 1 0.51 0.36 0.34 o 2 5 1 1.41 1.77 0.34 o 3 5 1 4.57 4.25 0.44 o 4 5 1 6.70 5.98 0.55 o 5 5 1 24.40 26.85 1.02 o 6 5 1 0.81 0.92 0.49 o -5 6 1 5.81 8.08 0.67 o -4 6 1 4.65 5.12 0.54 o -3 6 1 1.62 2.31 0.43 o -2 6 1 0.29 0.39 0.35 o -1 6 1 1.12 1.62 0.40 o 0 6 1 48.22 45.94 0.82 o 1 6 1 1.38 1.54 0.41 o 2 6 1 0.59 0.74 0.37 o 3 6 1 7.04 7.36 0.58 o 4 6 1 0.06 0.27 0.38 o 5 6 1 2.48 3.03 0.57 o -4 7 1 1.34 1.51 0.47 o -3 7 1 2.64 2.02 0.52 o -2 7 1 0.20 0.50 0.38 o -1 7 1 21.70 19.72 0.91 o 0 7 1 0.36 0.05 0.11 o 1 7 1 0.00 0.46 0.41 o 2 7 1 0.20 0.42 0.44 o 3 7 1 0.11 0.16 0.61 o -1 8 1 0.05 0.55 0.47 o 0 8 1 9.00 9.41 0.68 o -8 0 2 12.84 13.11 0.77 o -7 0 2 13.22 12.12 0.70 o -6 0 2 21.94 22.43 0.77 o -5 0 2 0.98 1.63 0.33 o -4 0 2 5.22 5.29 0.35 o -3 0 2 25.31 30.66 0.72 o -2 0 2 54.06 57.65 1.24 o -1 0 2 1.33 2.18 0.19 o 0 0 2 51.73 55.07 0.85 o 1 0 2 373.18 373.43 5.14 o 2 0 2 177.63 178.47 4.26 o 3 0 2 148.14 151.38 3.27 o 4 0 2 48.71 48.53 1.16 o 5 0 2 15.19 15.94 0.65 o 6 0 2 15.21 13.82 0.67 o 7 0 2 13.31 13.85 0.78 o -8 1 2 0.36 0.98 0.45 o -7 1 2 3.17 2.47 0.42 o -6 1 2 40.46 35.85 0.97 o -5 1 2 79.77 79.60 1.85 o -4 1 2 188.79 204.63 4.04 o -3 1 2 40.33 50.02 1.02 o -2 1 2 455.18 494.06 6.56 o -1 1 2 8.54 8.32 0.27 o 0 1 2 174.31 168.55 4.21 o 1 1 2 1483.05 1454.92 11.10 o 2 1 2 612.47 609.42 8.21 o 3 1 2 0.20 0.72 0.21 o 4 1 2 3.54 3.39 0.35 o 5 1 2 33.94 35.43 0.93 o 6 1 2 9.45 10.09 0.63 o 7 1 2 18.66 21.99 0.95 o -8 2 2 9.09 9.50 0.72 o -7 2 2 7.52 6.50 0.58 o -6 2 2 17.61 16.65 0.73 o -5 2 2 1.11 1.24 0.35 o -4 2 2 5.01 5.36 0.38 o -3 2 2 29.35 35.87 0.82 o -2 2 2 9.68 9.43 0.34 o -1 2 2 4.34 4.96 0.26 o 0 2 2 16.25 17.35 0.31 o 1 2 2 163.26 162.46 2.97 o 2 2 2 74.00 72.52 1.56 o 3 2 2 81.17 85.17 1.90 o 4 2 2 32.59 33.25 0.87 o 5 2 2 12.64 12.79 0.63 o 6 2 2 8.93 9.11 0.62 o 7 2 2 8.98 9.17 0.70 o -7 3 2 2.34 2.06 0.48 o -6 3 2 16.62 15.60 0.74 o -5 3 2 32.23 32.47 0.92 o -4 3 2 73.58 76.99 1.67 o -3 3 2 16.98 19.04 0.59 o -2 3 2 58.71 56.97 1.33 o -1 3 2 15.30 15.79 0.48 o 0 3 2 30.31 29.37 0.50 o 1 3 2 298.63 285.32 6.43 o 2 3 2 173.18 160.91 3.67 o 3 3 2 1.03 1.15 0.28 o 4 3 2 0.39 0.80 0.31 o 5 3 2 16.20 16.59 0.72 o 6 3 2 3.58 4.33 0.53 o 7 3 2 8.40 10.37 0.77 o -7 4 2 1.28 1.12 0.50 o -6 4 2 8.70 7.97 0.65 o -5 4 2 0.35 0.66 0.37 o -4 4 2 3.44 4.01 0.42 o -3 4 2 11.41 13.11 0.57 o -2 4 2 0.11 0.05 0.65 o -1 4 2 0.35 0.50 0.28 o 0 4 2 0.39 0.80 0.20 o 1 4 2 24.66 25.84 0.72 o 2 4 2 20.60 22.71 0.70 o 3 4 2 26.91 26.24 0.80 o 4 4 2 9.91 9.49 0.59 o 5 4 2 5.64 5.65 0.59 o 6 4 2 1.73 1.93 0.48 o -6 5 2 3.39 3.05 0.54 o -5 5 2 6.51 7.47 0.61 o -4 5 2 10.92 10.55 0.64 o -3 5 2 1.60 1.88 0.36 o -2 5 2 1.97 1.97 0.38 o -1 5 2 4.84 5.25 0.45 o 0 5 2 1.52 1.34 0.25 o 1 5 2 32.13 31.57 0.90 o 2 5 2 25.48 26.79 0.84 o 3 5 2 0.06 0.16 0.33 o 4 5 2 0.33 0.47 0.37 o 5 5 2 4.51 3.79 0.57 o 6 5 2 0.59 1.06 0.46 o -5 6 2 0.01 0.00 0.09 o -4 6 2 1.27 1.25 0.44 o -3 6 2 2.84 3.81 0.46 o -2 6 2 0.04 0.49 0.34 o -1 6 2 0.02 0.47 0.37 o 0 6 2 0.16 0.24 0.25 o 1 6 2 3.27 3.16 0.47 o 2 6 2 5.06 5.26 0.53 o 3 6 2 8.26 8.09 0.61 o 4 6 2 1.79 1.86 0.48 o 5 6 2 1.24 1.77 0.55 o -4 7 2 0.94 1.07 0.48 o -3 7 2 0.01 0.00 0.75 o -2 7 2 0.06 0.00 0.46 o -1 7 2 1.54 1.27 0.46 o 0 7 2 0.01 0.71 0.42 o 1 7 2 2.54 3.37 0.48 o 2 7 2 2.79 2.48 0.51 o 3 7 2 0.00 0.00 0.11 o -8 0 3 1.71 0.93 0.46 o -7 0 3 7.82 8.11 0.58 o -6 0 3 0.05 0.36 0.34 o -5 0 3 192.98 176.03 3.47 o -4 0 3 42.71 49.49 1.08 o -3 0 3 33.54 35.64 0.81 o -2 0 3 9.97 13.07 0.37 o -1 0 3 361.98 363.63 5.23 o 0 0 3 13.14 10.34 0.31 o 1 0 3 239.42 228.58 4.63 o 2 0 3 5.91 6.86 0.34 o 3 0 3 4.30 5.47 0.35 o 4 0 3 8.45 10.35 0.51 o 5 0 3 150.54 141.50 3.04 o 6 0 3 2.24 2.76 0.44 o 7 0 3 5.94 6.95 0.63 o -8 1 3 0.36 1.07 0.42 o -7 1 3 7.59 9.63 0.62 o -6 1 3 26.02 24.34 0.84 o -5 1 3 1.57 0.68 0.33 o -4 1 3 260.07 262.37 6.56 o -3 1 3 126.56 149.61 3.09 o -2 1 3 343.28 361.31 6.01 o -1 1 3 46.93 46.40 1.02 o 0 1 3 130.56 128.40 3.23 o 1 1 3 70.88 67.62 1.53 o 2 1 3 592.56 611.28 9.00 o 3 1 3 10.37 11.10 0.46 o 4 1 3 7.82 7.18 0.46 o 5 1 3 31.57 28.86 0.88 o 6 1 3 1.97 2.04 0.43 o 7 1 3 23.17 26.90 1.07 o -8 2 3 1.29 1.27 0.46 o -7 2 3 5.62 5.10 0.55 o -6 2 3 0.04 0.32 0.33 o -5 2 3 124.61 116.79 2.61 o -4 2 3 29.42 31.62 0.84 o -3 2 3 21.46 23.43 0.62 o -2 2 3 0.40 1.34 0.21 o -1 2 3 242.63 228.56 5.03 o 0 2 3 0.63 1.12 0.15 o 1 2 3 117.57 111.10 2.19 o 2 2 3 3.36 3.06 0.29 o 3 2 3 7.63 8.93 0.45 o 4 2 3 2.34 2.64 0.37 o 5 2 3 99.99 99.23 2.20 o 6 2 3 1.64 2.05 0.45 o 7 2 3 4.15 3.88 0.59 o -7 3 3 5.10 5.85 0.58 o -6 3 3 14.96 14.58 0.74 o -5 3 3 1.11 0.90 0.36 o -4 3 3 85.83 96.44 2.05 o -3 3 3 36.81 38.81 0.97 o -2 3 3 55.07 53.74 1.22 o -1 3 3 30.09 29.06 0.73 o 0 3 3 26.96 26.38 0.47 o 1 3 3 18.91 19.94 0.59 o 2 3 3 179.88 169.13 3.93 o 3 3 3 2.55 1.70 0.34 o 4 3 3 1.73 1.80 0.38 o 5 3 3 14.62 14.19 0.71 o 6 3 3 0.58 0.53 0.43 o -7 4 3 2.11 1.51 0.53 o -6 4 3 0.01 0.33 0.37 o -5 4 3 41.49 44.30 1.13 o -4 4 3 10.56 10.83 0.59 o -3 4 3 18.18 19.16 0.69 o -2 4 3 0.65 0.47 0.28 o -1 4 3 52.05 47.61 1.11 o 0 4 3 2.30 2.05 0.24 o 1 4 3 22.53 21.76 0.69 o 2 4 3 1.11 1.16 0.34 o 3 4 3 10.04 9.45 0.56 o 4 4 3 0.03 0.14 0.38 o 5 4 3 34.94 39.05 1.17 o 6 4 3 0.80 1.17 0.46 o -6 5 3 5.97 6.18 0.61 o -5 5 3 0.56 1.10 0.41 o -4 5 3 15.82 16.66 0.76 o -3 5 3 4.96 5.23 0.46 o -2 5 3 6.95 6.11 0.49 o -1 5 3 4.27 4.02 0.44 o 0 5 3 4.61 4.33 0.48 o 1 5 3 4.49 4.00 0.45 o 2 5 3 30.78 30.66 0.93 o 3 5 3 0.31 0.22 0.34 o 4 5 3 0.02 0.00 0.77 o 5 5 3 3.76 3.83 0.57 o -5 6 3 9.46 10.37 0.77 o -4 6 3 2.44 2.19 0.47 o -3 6 3 10.41 10.60 0.67 o -2 6 3 0.57 0.40 0.37 o -1 6 3 6.23 5.70 0.54 o 0 6 3 0.20 0.47 0.27 o 1 6 3 3.41 3.02 0.48 o 2 6 3 0.16 0.00 0.83 o 3 6 3 5.92 5.39 0.58 o 4 6 3 0.52 0.29 0.43 o -4 7 3 2.32 2.58 0.50 o -3 7 3 0.40 0.70 0.43 o -2 7 3 0.87 0.64 0.43 o -1 7 3 0.62 0.86 0.45 o 0 7 3 0.77 1.17 0.31 o 1 7 3 0.67 0.00 0.28 o 2 7 3 4.68 5.06 0.60 o 3 7 3 0.00 0.51 0.43 o -8 0 4 6.69 6.63 0.65 o -7 0 4 3.33 2.96 0.46 o -6 0 4 125.85 116.14 2.50 o -5 0 4 4.93 4.39 0.42 o -4 0 4 27.23 29.56 0.75 o -3 0 4 585.11 642.52 9.37 o -2 0 4 48.72 49.96 1.08 o -1 0 4 1246.44 1371.25 11.96 o 0 0 4 1011.45 1006.60 10.56 o 1 0 4 256.25 258.50 5.63 o 2 0 4 0.73 0.29 0.20 o 3 0 4 97.96 82.37 1.81 o 4 0 4 95.03 97.58 2.15 o 5 0 4 117.68 108.74 2.51 o 6 0 4 15.17 15.61 0.77 o 7 0 4 4.42 4.45 0.61 o -8 1 4 4.88 5.10 0.61 o -7 1 4 0.01 0.05 1.16 o -6 1 4 205.81 200.18 4.28 o -5 1 4 27.15 26.08 0.77 o -4 1 4 198.11 201.62 4.23 o -3 1 4 0.38 0.53 0.23 o -2 1 4 5.06 4.93 0.30 o -1 1 4 112.27 120.73 2.59 o 0 1 4 178.86 158.90 4.72 o 1 1 4 148.37 160.99 3.23 o 2 1 4 31.66 33.88 0.84 o 3 1 4 152.40 143.29 3.08 o 4 1 4 17.86 15.72 0.65 o 5 1 4 0.04 0.26 0.37 o 6 1 4 0.38 0.00 0.82 o 7 1 4 1.21 0.98 0.49 o -8 2 4 5.35 4.40 0.57 o -7 2 4 1.54 1.86 0.43 o -6 2 4 85.30 83.39 1.91 o -5 2 4 6.10 7.00 0.46 o -4 2 4 21.36 20.65 0.66 o -3 2 4 330.25 333.55 7.32 o -2 2 4 23.06 25.70 0.67 o -1 2 4 543.49 540.63 8.49 o 0 2 4 445.24 441.73 10.39 o 1 2 4 123.68 126.39 2.55 o 2 2 4 0.90 0.68 0.26 o 3 2 4 62.22 58.16 1.37 o 4 2 4 66.53 66.39 1.58 o 5 2 4 82.41 80.29 1.92 o 6 2 4 12.56 12.83 0.77 o -7 3 4 0.01 0.12 0.71 o -6 3 4 105.61 105.99 2.42 o -5 3 4 18.43 17.93 0.74 o -4 3 4 90.41 92.09 2.08 o -3 3 4 0.03 0.13 0.31 o -2 3 4 1.53 1.34 0.30 o -1 3 4 35.49 36.66 0.91 o 0 3 4 59.24 57.20 0.92 o 1 3 4 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