#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:00:52 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180899 $ #$URL: svn://www.crystallography.net/cod/hkl/2/10/39/2103936.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_2103936_Fobs loop_ _publ_author_name 'Kubicki, Maciej' 'Borowiak, Teresa' 'Dutkiewicz, Grzegorz' 'Sobiak, Stanis\/law' 'Weidlich, Iwona' _publ_section_title ; 1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric--noncentrosymmetric ambiguity ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 487 _journal_page_last 491 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.890 _cell_angle_beta 92.120 _cell_angle_gamma 90.190 _cell_length_a 10.1090 _cell_length_b 10.2500 _cell_length_c 10.9620 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file sn00303sup4.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' imid1_p1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.04 _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, -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 2 0 0 157.76 165.16 2.46 o 3 0 0 758.71 715.10 6.49 o 4 0 0 494.75 515.06 3.38 o 5 0 0 4930.96 5203.88 53.95 o 6 0 0 4.41 7.42 0.44 o 7 0 0 307.40 350.01 4.56 o 8 0 0 5.65 4.82 0.57 o 9 0 0 305.07 310.81 3.83 o 10 0 0 46.16 37.62 0.75 o 11 0 0 271.80 285.86 4.27 o 12 0 0 15.79 17.80 1.03 o -12 1 0 3.05 2.50 0.54 o -11 1 0 46.41 34.86 0.87 o -10 1 0 65.85 72.06 1.03 o -9 1 0 659.47 668.43 6.57 o -8 1 0 7.95 5.05 0.54 o -7 1 0 64.82 58.22 0.82 o -6 1 0 943.99 991.15 7.85 o -5 1 0 45.14 42.00 0.72 o -4 1 0 386.28 405.40 2.59 o -3 1 0 1102.34 1071.86 5.41 o -2 1 0 384.92 385.58 2.85 o 2 1 0 0.33 1.22 0.54 o 3 1 0 0.14 1.35 0.61 o 4 1 0 161.80 147.33 2.01 o 5 1 0 777.78 809.88 11.22 o 6 1 0 47.26 44.49 0.86 o 7 1 0 193.08 216.53 2.38 o 8 1 0 56.80 56.89 1.09 o 9 1 0 184.00 183.57 1.86 o 10 1 0 139.10 124.54 1.45 o 11 1 0 0.59 0.94 0.37 o 12 1 0 223.08 229.08 4.35 o -12 2 0 52.96 51.31 1.17 o -11 2 0 43.22 38.65 0.84 o -10 2 0 20.26 17.54 0.65 o -9 2 0 66.20 63.13 1.07 o -8 2 0 292.91 300.12 2.98 o -7 2 0 371.46 385.00 3.32 o -6 2 0 189.11 203.41 1.39 o -5 2 0 963.11 1031.28 6.76 o -4 2 0 3026.03 3075.25 24.20 o -3 2 0 5344.46 5335.77 35.74 o -2 2 0 20680.27 17879.39 17.90 o -1 2 0 103.96 100.37 1.15 o 0 2 0 6377.59 5697.19 106.16 o 1 2 0 1405.64 1282.10 41.92 o 2 2 0 783.97 726.94 14.07 o 3 2 0 141.35 138.65 1.22 o 4 2 0 1112.99 1097.52 11.93 o 5 2 0 517.62 550.31 7.61 o 6 2 0 149.65 150.56 1.59 o 7 2 0 83.61 72.86 1.22 o 8 2 0 18.24 21.16 0.78 o 9 2 0 3.32 4.72 0.39 o 10 2 0 20.91 21.45 0.66 o 11 2 0 292.96 307.15 3.77 o 12 2 0 62.66 61.40 1.71 o -12 3 0 13.28 12.62 0.83 o -11 3 0 2.69 4.76 0.50 o -10 3 0 28.68 29.60 0.64 o -9 3 0 1.66 0.70 0.20 o -8 3 0 38.57 37.27 0.61 o -7 3 0 350.94 352.80 2.55 o -6 3 0 1403.14 1494.67 11.56 o -5 3 0 99.31 103.96 1.20 o -4 3 0 1101.56 1145.22 7.83 o -3 3 0 1339.74 1341.21 9.98 o -2 3 0 142.34 129.19 1.39 o -1 3 0 5249.03 5132.93 54.76 o 0 3 0 165.85 164.14 1.80 o 1 3 0 105.14 90.00 1.22 o 2 3 0 578.70 583.11 5.51 o 3 3 0 39.34 42.35 1.30 o 4 3 0 233.49 285.80 3.63 o 5 3 0 11.30 15.67 0.45 o 6 3 0 35.83 35.17 0.79 o 7 3 0 285.10 287.02 3.24 o 8 3 0 198.57 190.26 2.71 o 9 3 0 338.21 333.96 3.62 o 10 3 0 24.91 23.96 0.71 o 11 3 0 53.95 53.78 1.19 o 12 3 0 158.36 170.31 2.79 o -12 4 0 84.82 102.72 1.86 o -11 4 0 25.18 18.01 0.81 o -10 4 0 193.69 200.46 1.88 o -9 4 0 0.14 0.84 0.19 o -8 4 0 11.49 10.54 0.48 o -7 4 0 19.78 17.57 0.51 o -6 4 0 194.84 203.17 1.58 o -5 4 0 70.81 74.95 0.76 o -4 4 0 43.02 35.42 0.61 o -3 4 0 493.11 516.13 4.10 o -2 4 0 391.59 378.96 4.97 o -1 4 0 1499.74 1402.80 14.33 o 0 4 0 851.43 868.11 21.35 o 1 4 0 4212.86 3980.69 47.96 o 2 4 0 39.29 41.18 0.84 o 3 4 0 14.52 17.73 0.74 o 4 4 0 0.89 3.20 0.37 o 5 4 0 7.56 7.40 0.41 o 6 4 0 13.33 17.72 0.55 o 7 4 0 232.11 236.33 2.66 o 8 4 0 35.89 30.83 0.74 o 9 4 0 457.85 452.27 4.59 o 10 4 0 14.86 13.37 0.58 o 11 4 0 273.52 278.34 3.75 o 12 4 0 23.57 21.65 0.96 o -11 5 0 43.06 40.66 0.83 o -10 5 0 0.61 1.36 0.21 o -9 5 0 5.90 5.59 0.32 o -8 5 0 635.33 649.52 5.42 o -7 5 0 518.13 494.63 4.52 o -6 5 0 239.23 247.34 2.13 o -5 5 0 971.14 972.29 9.35 o -4 5 0 118.93 123.66 1.50 o -3 5 0 1455.82 1575.45 14.62 o -2 5 0 28.03 23.51 0.83 o -1 5 0 1760.27 1818.32 19.39 o 0 5 0 100.74 93.97 2.12 o 1 5 0 557.61 537.64 6.77 o 2 5 0 419.45 427.93 5.15 o 3 5 0 281.24 294.53 3.07 o 4 5 0 166.38 167.85 2.29 o 5 5 0 31.05 29.71 0.60 o 6 5 0 756.26 774.16 7.14 o 7 5 0 8.01 6.42 0.58 o 8 5 0 177.45 186.69 2.11 o 9 5 0 9.49 9.18 0.57 o 10 5 0 55.56 61.46 1.21 o 11 5 0 63.59 67.93 1.25 o -11 6 0 0.25 0.69 0.40 o -10 6 0 0.82 0.85 0.29 o -9 6 0 57.62 56.97 0.96 o -8 6 0 15.12 14.16 0.59 o -7 6 0 538.15 545.73 5.43 o -6 6 0 569.05 584.13 5.37 o -5 6 0 69.15 68.13 1.04 o -4 6 0 3.44 1.89 0.32 o -3 6 0 13.73 9.13 0.50 o -2 6 0 581.94 589.31 5.62 o -1 6 0 1117.39 1098.05 11.38 o 0 6 0 1238.67 1281.30 17.54 o 1 6 0 631.17 601.11 6.87 o 2 6 0 110.94 100.18 1.41 o 3 6 0 23.90 25.78 0.79 o 4 6 0 38.42 36.20 0.71 o 5 6 0 632.97 632.34 5.30 o 6 6 0 35.49 29.10 0.74 o 7 6 0 300.46 301.36 3.15 o 8 6 0 52.79 44.49 0.77 o 9 6 0 3.37 5.64 0.55 o 10 6 0 113.08 114.16 1.53 o 11 6 0 71.92 83.58 1.59 o -10 7 0 2.77 4.36 0.58 o -9 7 0 107.00 94.73 1.29 o -8 7 0 14.89 16.71 0.63 o -7 7 0 188.26 188.77 1.95 o -6 7 0 193.12 196.94 2.06 o -5 7 0 287.03 288.96 3.80 o -4 7 0 218.13 201.12 2.77 o -3 7 0 10.93 10.60 0.55 o -2 7 0 228.37 232.01 2.24 o -1 7 0 49.74 59.50 0.99 o 0 7 0 191.38 178.55 1.64 o 1 7 0 397.65 392.97 6.96 o 2 7 0 104.32 101.95 1.78 o 3 7 0 175.34 174.79 1.91 o 4 7 0 514.46 506.79 4.92 o 5 7 0 131.53 121.73 1.53 o 6 7 0 1028.35 1058.74 12.38 o 7 7 0 775.00 787.90 8.77 o 8 7 0 5.29 4.66 0.50 o 9 7 0 10.01 9.75 0.74 o 10 7 0 18.77 16.31 1.13 o -10 8 0 25.06 25.49 0.96 o -9 8 0 117.01 113.33 1.70 o -8 8 0 31.13 34.68 0.91 o -7 8 0 1.01 0.87 0.26 o -6 8 0 279.02 257.84 2.50 o -5 8 0 323.17 318.09 3.06 o -4 8 0 24.12 28.38 0.65 o -3 8 0 233.50 234.00 2.13 o -2 8 0 209.65 210.65 2.43 o -1 8 0 331.75 335.33 3.34 o 0 8 0 47.21 42.98 0.93 o 1 8 0 316.39 318.09 3.11 o 2 8 0 21.45 18.76 0.85 o 3 8 0 18.26 18.03 0.62 o 4 8 0 75.59 72.52 1.28 o 5 8 0 68.22 64.05 1.17 o 6 8 0 0.13 1.54 0.35 o 7 8 0 0.83 0.99 0.34 o 8 8 0 64.75 72.81 1.21 o 9 8 0 4.53 5.08 0.61 o 10 8 0 71.99 74.98 1.29 o -9 9 0 27.07 22.59 1.16 o -8 9 0 41.19 42.42 1.13 o -7 9 0 7.92 9.15 0.61 o -6 9 0 115.24 112.07 1.45 o -5 9 0 172.36 168.63 1.78 o -4 9 0 21.62 14.03 0.53 o -3 9 0 85.23 85.05 1.19 o -2 9 0 0.84 1.00 0.32 o -1 9 0 389.30 392.79 3.61 o 0 9 0 2.26 2.44 0.53 o 1 9 0 0.43 0.85 0.30 o 2 9 0 35.89 34.34 0.73 o 3 9 0 161.58 160.38 1.89 o 4 9 0 21.26 16.15 0.62 o 5 9 0 150.40 147.76 2.22 o 6 9 0 260.32 244.60 4.42 o 7 9 0 70.17 67.35 1.51 o 8 9 0 4.82 5.19 0.62 o 9 9 0 195.64 210.65 3.39 o -8 10 0 0.30 1.11 0.46 o -7 10 0 44.80 41.88 1.02 o -6 10 0 0.18 0.83 0.36 o -5 10 0 16.44 17.94 0.65 o -4 10 0 370.74 360.40 4.84 o -3 10 0 89.20 85.75 1.13 o -2 10 0 35.25 33.34 0.71 o -1 10 0 181.34 181.29 2.72 o 0 10 0 545.98 567.37 5.87 o 1 10 0 156.14 153.69 1.75 o 2 10 0 424.73 424.51 6.26 o 3 10 0 20.19 19.66 0.74 o 4 10 0 76.67 71.75 1.19 o 5 10 0 82.89 85.80 1.53 o 6 10 0 1.25 3.03 0.54 o 7 10 0 60.11 66.59 1.97 o 8 10 0 70.29 71.19 1.41 o -6 11 0 23.82 20.98 0.83 o -5 11 0 18.65 18.47 0.89 o -4 11 0 86.90 88.99 1.32 o -3 11 0 19.37 19.14 0.70 o -2 11 0 40.44 42.86 0.84 o -1 11 0 28.43 26.71 0.75 o 0 11 0 0.91 1.49 0.40 o 1 11 0 110.62 102.91 2.14 o 2 11 0 0.01 0.62 0.37 o 3 11 0 34.10 28.04 1.00 o 4 11 0 51.02 49.15 1.14 o 5 11 0 48.90 45.08 1.67 o 6 11 0 129.26 144.63 3.86 o -5 12 0 1.44 1.91 0.54 o -4 12 0 0.73 0.97 0.42 o -3 12 0 70.24 70.12 1.24 o -2 12 0 351.26 383.38 4.92 o -1 12 0 43.55 40.44 0.88 o 0 12 0 355.51 375.44 5.12 o 1 12 0 65.26 63.38 1.22 o 2 12 0 45.20 41.98 1.00 o 3 12 0 37.21 40.12 1.25 o 4 12 0 34.90 38.00 1.13 o 0 13 0 4.71 4.22 0.57 o -1 -13 1 29.02 26.84 1.11 o 0 -13 1 14.20 15.27 0.90 o 1 -13 1 36.73 38.30 1.04 o -5 -12 1 0.01 1.38 0.46 o -4 -12 1 136.22 146.70 2.35 o -3 -12 1 68.31 66.03 1.49 o -2 -12 1 5.58 4.35 0.59 o -1 -12 1 248.56 262.51 3.69 o 0 -12 1 3.53 3.05 0.52 o 1 -12 1 384.03 409.70 5.32 o 2 -12 1 47.63 47.86 1.24 o 3 -12 1 0.42 0.91 0.35 o 4 -12 1 20.59 20.39 0.82 o 5 -12 1 18.66 20.88 0.95 o -6 -11 1 19.53 19.97 0.94 o -5 -11 1 60.66 60.50 1.16 o -4 -11 1 5.48 4.25 0.63 o -3 -11 1 70.94 69.18 1.37 o -2 -11 1 29.26 30.81 1.25 o -1 -11 1 11.09 9.73 0.60 o 0 -11 1 264.37 267.04 2.88 o 1 -11 1 248.06 250.30 2.76 o 2 -11 1 226.63 236.05 2.84 o 3 -11 1 3.57 3.37 0.51 o 4 -11 1 4.88 5.48 0.59 o 5 -11 1 128.46 127.56 1.76 o 6 -11 1 513.12 529.52 7.09 o 7 -11 1 2.55 1.68 0.43 o -8 -10 1 0.00 0.81 0.48 o -7 -10 1 11.40 13.30 1.06 o -6 -10 1 1.44 0.84 0.45 o -5 -10 1 0.44 1.07 0.41 o -4 -10 1 4.80 3.26 0.52 o -3 -10 1 267.14 270.03 3.18 o -2 -10 1 17.10 13.75 0.62 o -1 -10 1 28.72 29.65 0.69 o 0 -10 1 19.88 18.75 0.61 o 1 -10 1 510.37 528.37 5.20 o 2 -10 1 29.44 28.21 0.92 o 3 -10 1 9.53 9.21 0.63 o 4 -10 1 26.37 24.73 0.72 o 5 -10 1 6.33 5.19 0.48 o 6 -10 1 6.01 6.05 0.58 o 7 -10 1 0.99 1.20 0.35 o 8 -10 1 11.92 9.28 0.69 o -9 -9 1 18.43 22.31 1.06 o -8 -9 1 202.54 212.60 3.09 o -7 -9 1 45.37 42.16 1.07 o -6 -9 1 3.13 2.61 0.43 o -5 -9 1 1.10 0.94 0.37 o -4 -9 1 14.06 16.58 1.31 o -3 -9 1 27.86 29.27 0.74 o -2 -9 1 0.04 0.62 0.23 o -1 -9 1 194.49 190.84 1.98 o 0 -9 1 953.87 946.00 12.07 o 1 -9 1 444.74 435.91 3.99 o 2 -9 1 14.61 15.05 0.56 o 3 -9 1 2.04 2.10 0.33 o 4 -9 1 184.57 189.89 1.99 o 5 -9 1 96.49 92.61 1.19 o 6 -9 1 6.37 6.40 0.52 o 7 -9 1 9.74 10.98 0.65 o 8 -9 1 17.75 17.11 0.69 o 9 -9 1 125.20 121.68 3.56 o -10 -8 1 13.00 11.76 1.25 o -9 -8 1 120.86 137.72 2.15 o -8 -8 1 133.21 120.29 2.44 o -7 -8 1 0.06 0.75 0.33 o -6 -8 1 286.12 281.02 3.20 o -5 -8 1 0.67 0.89 0.32 o -4 -8 1 2.76 2.13 0.45 o -3 -8 1 55.08 50.18 0.89 o -2 -8 1 314.51 316.90 3.40 o -1 -8 1 2023.14 1978.63 25.69 o 0 -8 1 100.71 91.16 1.46 o 1 -8 1 60.54 61.60 1.06 o 2 -8 1 2.00 1.70 0.35 o 3 -8 1 54.07 52.30 0.96 o 4 -8 1 437.39 426.17 3.97 o 5 -8 1 330.95 310.42 2.97 o 6 -8 1 8.39 4.79 0.43 o 7 -8 1 26.14 28.83 0.81 o 8 -8 1 29.58 28.92 0.81 o 9 -8 1 2.64 2.78 0.51 o 10 -8 1 8.51 7.78 0.67 o -10 -7 1 20.39 20.31 0.90 o -9 -7 1 65.85 67.29 1.14 o -8 -7 1 122.41 124.06 1.46 o -7 -7 1 16.20 14.40 0.69 o -6 -7 1 11.78 10.13 0.59 o -5 -7 1 14.77 10.18 0.50 o -4 -7 1 378.51 375.44 3.83 o -3 -7 1 3.32 4.98 0.46 o -2 -7 1 57.06 64.09 1.07 o -1 -7 1 390.66 368.05 5.54 o 0 -7 1 187.85 209.42 3.78 o 1 -7 1 182.54 170.85 2.24 o 2 -7 1 0.03 1.91 0.51 o 3 -7 1 54.66 53.95 1.36 o 4 -7 1 1.14 1.65 0.48 o 5 -7 1 247.90 259.05 2.45 o 6 -7 1 96.69 100.46 1.24 o 7 -7 1 150.15 152.81 1.62 o 8 -7 1 422.40 451.14 5.02 o 9 -7 1 17.68 17.03 0.64 o 10 -7 1 0.01 0.76 0.39 o -11 -6 1 0.00 1.18 0.41 o -10 -6 1 7.96 5.41 0.58 o -9 -6 1 137.19 145.89 2.20 o -8 -6 1 15.60 15.48 0.61 o -7 -6 1 2.76 2.12 0.30 o -6 -6 1 161.32 166.40 1.78 o -5 -6 1 143.04 131.03 1.44 o -4 -6 1 1059.11 1072.47 9.24 o -3 -6 1 570.49 579.17 5.87 o -2 -6 1 37.80 38.47 0.80 o -1 -6 1 243.59 249.74 3.93 o 0 -6 1 63.91 50.33 0.89 o 1 -6 1 371.47 410.35 3.70 o 2 -6 1 218.42 235.26 2.39 o 3 -6 1 0.15 1.02 0.26 o 4 -6 1 517.92 531.23 4.72 o 5 -6 1 0.05 0.48 0.23 o 6 -6 1 24.47 29.23 0.69 o 7 -6 1 7.28 2.71 0.38 o 8 -6 1 199.35 193.01 1.90 o 9 -6 1 4.35 2.82 0.42 o 10 -6 1 2.35 1.76 0.41 o 11 -6 1 11.88 9.01 0.77 o -11 -5 1 2.96 2.41 0.46 o -10 -5 1 21.87 23.36 0.88 o -9 -5 1 91.87 85.00 1.34 o -8 -5 1 169.06 176.37 1.97 o -7 -5 1 351.17 342.64 3.53 o -6 -5 1 275.95 279.59 4.24 o -5 -5 1 7.92 5.67 0.40 o -4 -5 1 17.63 19.42 0.54 o -3 -5 1 0.01 1.19 0.34 o -2 -5 1 1880.45 1847.61 22.71 o -1 -5 1 75.41 77.01 1.83 o 0 -5 1 4002.28 3798.83 63.78 o 1 -5 1 0.57 2.90 0.69 o 2 -5 1 1811.90 1866.79 16.20 o 3 -5 1 352.33 383.55 3.35 o 4 -5 1 500.18 526.30 5.25 o 5 -5 1 42.37 39.77 0.73 o 6 -5 1 2.41 2.79 0.38 o 7 -5 1 296.98 285.90 3.36 o 8 -5 1 743.41 740.72 6.38 o 9 -5 1 84.47 72.89 0.81 o 10 -5 1 49.47 49.55 0.76 o 11 -5 1 114.67 104.24 2.58 o -12 -4 1 8.12 6.50 0.65 o -11 -4 1 209.08 214.40 3.16 o -10 -4 1 16.27 18.81 0.70 o -9 -4 1 834.20 837.51 9.68 o -8 -4 1 32.09 27.60 0.65 o -7 -4 1 464.64 458.82 5.91 o -6 -4 1 37.22 40.18 0.94 o -5 -4 1 66.53 79.33 0.92 o -4 -4 1 195.76 196.78 1.56 o -3 -4 1 514.34 523.48 7.12 o -2 -4 1 0.59 1.49 0.83 o -1 -4 1 216.79 232.54 2.39 o 0 -4 1 31.15 28.57 0.78 o 1 -4 1 0.01 0.90 0.51 o 2 -4 1 3189.48 3170.24 47.28 o 3 -4 1 18.03 22.21 0.61 o 4 -4 1 1.58 1.21 0.29 o 5 -4 1 358.67 375.12 2.54 o 6 -4 1 638.49 644.94 4.45 o 7 -4 1 241.73 250.84 1.97 o 8 -4 1 20.53 19.39 0.48 o 9 -4 1 78.73 75.65 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