#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181061 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214186.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_2214186_Fobs loop_ _publ_author_name 'Kubicki, Maciej' 'Wagner, Pawe\/l' _publ_section_title ; 2-Methoxy-1-methyl-4-nitro-1H-imidazole ; _journal_coeditor_code FB2054 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3120 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.710 _cell_angle_gamma 90.000 _cell_length_a 3.9935 _cell_length_b 15.4223 _cell_length_c 11.1724 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7104 _cod_data_source_file fb2054Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pw4 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.08 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 1886.92 1615.78 26.41 o 2 0 0 156.38 148.82 6.04 o 3 0 0 0.36 0.60 0.68 o 4 0 0 54.48 52.76 2.92 o 5 0 0 134.08 148.83 6.86 o 1 1 0 1727.38 1583.49 22.28 o 2 1 0 59.88 48.06 1.87 o 3 1 0 100.67 100.42 1.52 o 4 1 0 2.81 2.13 0.84 o 5 1 0 24.57 29.13 2.50 o 1 2 0 127.71 144.41 3.17 o 2 2 0 0.14 0.50 0.70 o 3 2 0 1.85 2.25 0.56 o 4 2 0 0.29 1.00 0.68 o 5 2 0 14.32 12.39 2.18 o 1 3 0 4973.14 4554.88 100.23 o 2 3 0 2513.60 2401.47 41.77 o 3 3 0 71.86 70.94 1.36 o 4 3 0 42.99 40.51 1.39 o 5 3 0 63.23 61.25 3.46 o 0 4 0 7429.14 6672.34 350.67 o 1 4 0 874.04 831.05 11.91 o 2 4 0 774.41 772.77 10.24 o 3 4 0 200.97 209.06 2.41 o 4 4 0 46.68 46.85 1.60 o 5 4 0 21.44 19.69 2.39 o 1 5 0 180.24 152.88 6.34 o 2 5 0 442.98 463.89 6.06 o 3 5 0 86.51 86.12 1.97 o 4 5 0 5.50 4.27 1.03 o 5 5 0 32.89 33.12 2.29 o 0 6 0 1124.29 1146.72 31.10 o 1 6 0 364.56 348.13 4.30 o 2 6 0 802.09 804.78 12.31 o 3 6 0 460.02 481.07 10.43 o 4 6 0 21.79 20.93 1.31 o 5 6 0 0.89 0.94 1.01 o 1 7 0 1.14 3.00 1.04 o 2 7 0 8.10 6.39 0.88 o 3 7 0 51.86 48.02 1.16 o 4 7 0 22.45 22.73 1.39 o 5 7 0 1.86 0.92 1.05 o 0 8 0 1315.99 1324.14 26.52 o 1 8 0 349.57 296.00 6.97 o 2 8 0 201.99 204.03 3.23 o 3 8 0 18.38 15.98 1.00 o 4 8 0 85.14 86.74 1.99 o 1 9 0 749.22 764.60 9.31 o 2 9 0 0.02 0.73 0.56 o 3 9 0 25.85 22.48 1.18 o 4 9 0 35.11 33.94 1.41 o 0 10 0 141.11 172.73 7.89 o 1 10 0 21.46 23.10 1.00 o 2 10 0 344.27 359.73 4.98 o 3 10 0 219.94 227.12 3.93 o 4 10 0 0.89 0.75 0.73 o 1 11 0 70.75 64.02 1.57 o 2 11 0 147.75 138.04 2.30 o 3 11 0 100.36 98.17 1.89 o 4 11 0 17.90 17.90 1.48 o 0 12 0 119.22 112.55 2.23 o 1 12 0 23.93 23.08 1.10 o 2 12 0 352.27 367.82 6.51 o 3 12 0 2.15 2.05 0.93 o 4 12 0 0.13 0.71 0.76 o 1 13 0 104.91 103.09 1.52 o 2 13 0 20.86 16.79 1.34 o 3 13 0 12.29 14.36 1.93 o 0 14 0 467.89 515.34 11.07 o 1 14 0 372.67 353.47 8.31 o 2 14 0 197.61 204.46 4.85 o 3 14 0 9.11 8.69 1.64 o 1 15 0 11.88 13.32 1.17 o 2 15 0 7.47 5.20 1.43 o 3 15 0 40.08 42.42 1.89 o 0 16 0 18.12 16.66 2.61 o 1 16 0 78.01 75.15 2.34 o 2 16 0 63.83 66.70 2.62 o 3 16 0 0.82 0.96 0.87 o 1 17 0 11.85 11.75 1.37 o 2 17 0 11.10 9.78 1.65 o 0 18 0 0.50 1.00 1.50 o 1 18 0 13.96 10.19 1.61 o 2 18 0 0.02 0.44 0.80 o 1 19 0 40.15 34.23 2.18 o 2 19 0 0.17 0.73 1.03 o 0 20 0 2.45 2.48 1.60 o 1 20 0 18.45 18.12 2.95 o 1 21 0 6.79 6.75 2.38 o -5 1 1 10.34 7.28 1.66 o -4 1 1 147.93 154.71 2.83 o -3 1 1 19.38 17.66 0.81 o -2 1 1 266.94 248.61 5.81 o -1 1 1 2369.25 2139.81 39.32 o 1 1 1 77.97 78.06 2.89 o 2 1 1 150.41 136.09 2.55 o 3 1 1 265.02 254.75 4.61 o 4 1 1 36.61 38.50 1.49 o 5 1 1 11.80 9.76 1.81 o -5 2 1 40.31 35.21 2.11 o -4 2 1 114.91 111.05 1.72 o -3 2 1 158.52 159.46 2.13 o -2 2 1 408.39 396.05 6.39 o -1 2 1 1071.13 950.71 9.86 o 0 2 1 254.87 222.34 13.12 o 1 2 1 21631.81 19260.73 55.89 o 2 2 1 139.38 122.57 2.33 o 3 2 1 33.23 34.64 1.00 o 4 2 1 1.91 2.74 1.55 o 5 2 1 17.47 14.66 2.20 o -5 3 1 23.50 21.80 1.99 o -4 3 1 74.85 76.18 1.52 o -3 3 1 2.16 1.93 0.65 o -2 3 1 124.52 115.15 3.07 o -1 3 1 1809.82 1649.57 22.24 o 0 3 1 0.65 1.45 1.38 o 1 3 1 1602.96 1591.64 17.21 o 2 3 1 771.63 739.28 8.15 o 3 3 1 15.25 16.37 1.19 o 4 3 1 27.19 27.14 1.22 o 5 3 1 0.33 0.66 1.08 o -5 4 1 8.47 6.90 2.80 o -4 4 1 0.01 0.84 0.64 o -3 4 1 60.13 60.84 1.49 o -2 4 1 276.30 284.46 5.67 o -1 4 1 892.77 869.32 14.13 o 0 4 1 42.99 33.16 2.54 o 1 4 1 9.97 11.68 1.53 o 2 4 1 64.31 64.05 1.82 o 3 4 1 31.26 27.53 1.09 o 4 4 1 74.87 71.30 1.41 o 5 4 1 0.29 0.94 1.14 o -5 5 1 25.58 28.10 3.41 o -4 5 1 46.03 46.59 1.48 o -3 5 1 60.36 59.79 1.57 o -2 5 1 87.65 84.59 1.84 o -1 5 1 753.32 698.54 11.84 o 0 5 1 49.41 32.99 2.06 o 1 5 1 138.76 145.72 4.36 o 2 5 1 1267.60 1223.53 22.11 o 3 5 1 226.25 234.97 3.02 o 4 5 1 95.32 103.79 3.04 o 5 5 1 67.34 69.58 2.61 o -5 6 1 5.60 4.85 1.33 o -4 6 1 4.13 3.35 1.03 o -3 6 1 15.98 15.70 1.18 o -2 6 1 8.62 10.29 0.99 o -1 6 1 0.35 1.13 0.86 o 0 6 1 1738.56 1609.65 50.43 o 1 6 1 2352.51 2216.50 54.53 o 2 6 1 10.58 7.11 0.96 o 3 6 1 745.21 780.69 20.68 o 4 6 1 149.61 161.68 2.89 o 5 6 1 66.64 64.11 5.68 o -5 7 1 25.69 24.75 1.76 o -4 7 1 22.70 23.75 1.48 o -3 7 1 39.57 41.56 1.31 o -2 7 1 0.94 1.26 0.77 o -1 7 1 262.75 254.23 4.23 o 0 7 1 949.81 905.92 15.65 o 1 7 1 4.40 3.34 0.97 o 2 7 1 199.61 204.39 3.25 o 3 7 1 0.05 0.66 0.56 o 4 7 1 42.62 41.34 1.47 o 5 7 1 8.97 6.34 2.89 o -5 8 1 0.04 0.34 1.08 o -4 8 1 2.65 2.55 1.05 o -3 8 1 95.95 93.68 3.08 o -2 8 1 208.48 218.22 2.99 o -1 8 1 541.78 519.16 8.47 o 0 8 1 119.82 114.54 2.30 o 1 8 1 0.44 0.54 0.67 o 2 8 1 46.00 45.57 1.45 o 3 8 1 686.90 711.60 14.56 o 4 8 1 446.63 460.14 22.10 o -4 9 1 13.48 11.15 1.27 o -3 9 1 92.34 93.66 1.42 o -2 9 1 51.52 49.11 0.99 o -1 9 1 0.07 0.39 0.43 o 0 9 1 40.85 44.75 1.31 o 1 9 1 737.41 734.32 15.99 o 2 9 1 99.17 96.58 1.90 o 3 9 1 57.96 56.45 1.56 o 4 9 1 9.09 8.97 1.27 o -4 10 1 15.47 13.06 1.85 o -3 10 1 92.20 91.91 2.88 o -2 10 1 116.50 110.84 2.60 o -1 10 1 404.40 395.08 6.68 o 0 10 1 46.40 36.42 1.30 o 1 10 1 218.37 207.92 6.76 o 2 10 1 138.58 147.12 2.63 o 3 10 1 110.10 110.40 2.58 o 4 10 1 6.24 4.26 1.12 o -4 11 1 0.79 1.55 1.16 o -3 11 1 32.32 33.86 1.38 o -2 11 1 115.13 111.07 3.82 o -1 11 1 47.40 42.37 1.11 o 0 11 1 176.23 173.49 2.58 o 1 11 1 95.38 97.27 2.24 o 2 11 1 335.64 342.93 17.71 o 3 11 1 57.74 56.77 1.97 o 4 11 1 14.81 12.86 1.46 o -4 12 1 31.08 29.18 1.98 o -3 12 1 36.18 33.48 1.51 o -2 12 1 274.58 265.22 5.77 o -1 12 1 609.98 613.95 10.09 o 0 12 1 234.12 242.71 2.78 o 1 12 1 231.29 226.33 3.01 o 2 12 1 51.88 43.02 1.65 o 3 12 1 33.29 33.55 1.74 o 4 12 1 3.35 2.65 1.00 o -4 13 1 5.13 3.03 1.39 o -3 13 1 0.06 0.78 0.76 o -2 13 1 15.66 13.23 1.27 o -1 13 1 160.92 155.13 1.80 o 0 13 1 158.33 158.74 2.14 o 1 13 1 15.69 12.80 1.21 o 2 13 1 1.28 1.85 1.00 o 3 13 1 0.64 0.94 0.73 o 4 13 1 1.58 3.25 2.34 o -3 14 1 0.01 1.03 0.99 o -2 14 1 0.00 0.63 0.60 o -1 14 1 243.86 230.83 2.62 o 0 14 1 1.32 1.43 0.56 o 1 14 1 0.01 0.58 0.45 o 2 14 1 102.66 104.73 9.08 o 3 14 1 124.84 128.92 4.30 o -3 15 1 14.74 13.60 1.71 o -2 15 1 10.85 10.56 1.26 o -1 15 1 23.58 17.06 1.06 o 0 15 1 34.40 35.93 1.45 o 1 15 1 6.36 4.05 1.07 o 2 15 1 4.51 2.45 1.02 o 3 15 1 2.86 1.48 0.89 o -3 16 1 1.51 1.67 1.01 o -2 16 1 27.00 20.85 1.68 o -1 16 1 96.47 98.80 3.23 o 0 16 1 289.05 297.77 5.95 o 1 16 1 85.02 101.79 5.74 o 2 16 1 16.61 16.77 1.38 o 3 16 1 6.95 3.56 1.46 o -2 17 1 31.88 31.19 1.66 o -1 17 1 2.32 1.66 0.77 o 0 17 1 218.77 231.04 4.77 o 1 17 1 79.29 82.88 13.20 o 2 17 1 7.02 6.51 1.20 o -2 18 1 2.07 2.24 1.03 o -1 18 1 5.92 5.89 1.15 o 0 18 1 58.80 59.64 2.00 o 1 18 1 0.19 0.58 1.06 o 2 18 1 4.05 3.03 0.93 o -2 19 1 29.16 25.79 1.65 o -1 19 1 19.68 18.89 2.41 o 0 19 1 1.47 1.45 1.50 o 1 19 1 38.05 37.34 4.82 o 2 19 1 47.14 54.29 4.34 o -1 20 1 24.85 30.95 3.29 o 0 20 1 1.71 1.97 1.62 o 1 20 1 2.26 2.85 1.46 o -1 21 1 0.85 2.76 2.12 o 0 21 1 21.33 22.97 2.86 o -5 0 2 1.12 0.70 1.74 o -4 0 2 296.26 320.56 6.51 o -3 0 2 41.16 37.11 1.21 o -2 0 2 188.40 185.30 5.51 o -1 0 2 2288.42 2168.56 54.71 o 0 0 2 989.06 952.07 25.11 o 1 0 2 617.97 565.95 11.95 o 2 0 2 2061.31 1925.25 35.09 o 3 0 2 314.65 301.49 4.48 o 4 0 2 11.45 10.18 1.72 o 5 0 2 1.54 0.27 1.68 o -5 1 2 20.96 19.37 2.08 o -4 1 2 74.49 73.20 2.04 o -3 1 2 412.23 410.04 7.23 o -2 1 2 48.09 49.09 1.75 o -1 1 2 532.20 469.20 7.13 o 0 1 2 5616.87 5510.92 127.38 o 1 1 2 807.42 817.04 12.05 o 2 1 2 294.52 302.07 8.52 o 3 1 2 71.73 72.57 1.22 o 4 1 2 132.08 137.93 2.19 o 5 1 2 12.62 12.85 2.37 o -5 2 2 70.36 70.29 2.45 o -4 2 2 0.13 1.15 1.06 o -3 2 2 98.20 100.65 1.66 o -2 2 2 237.08 209.01 6.36 o -1 2 2 216.07 215.01 3.32 o 0 2 2 621.95 577.57 6.00 o 1 2 2 518.91 534.42 9.60 o 2 2 2 525.98 532.82 15.11 o 3 2 2 58.60 60.77 1.22 o 4 2 2 45.42 47.07 1.82 o 5 2 2 66.37 68.38 5.19 o -5 3 2 0.08 3.49 2.46 o -4 3 2 14.37 12.74 1.21 o -3 3 2 4.19 3.33 0.74 o -2 3 2 245.37 222.71 5.77 o -1 3 2 677.47 634.63 13.89 o 0 3 2 58.38 55.68 2.50 o 1 3 2 687.13 687.13 7.46 o 2 3 2 25.27 23.55 1.50 o 3 3 2 24.13 24.16 0.93 o 4 3 2 0.11 1.01 0.75 o 5 3 2 55.51 60.56 3.08 o -5 4 2 204.70 216.70 12.66 o -4 4 2 35.41 36.37 1.39 o -3 4 2 27.20 28.16 0.97 o -2 4 2 258.69 268.39 5.73 o -1 4 2 7.48 7.52 1.49 o 0 4 2 15.33 14.06 1.99 o 1 4 2 9.43 15.07 1.55 o 2 4 2 4384.02 4560.81 91.12 o 3 4 2 4.60 4.79 0.76 o 4 4 2 61.88 67.81 2.04 o 5 4 2 0.37 1.00 0.78 o -5 5 2 10.09 8.98 1.62 o -4 5 2 227.44 236.69 5.29 o -3 5 2 64.79 68.43 1.13 o -2 5 2 238.67 257.13 4.14 o -1 5 2 18.89 25.84 1.92 o 0 5 2 978.75 861.61 11.36 o 1 5 2 350.44 356.06 8.33 o 2 5 2 543.13 547.16 8.14 o 3 5 2 594.83 605.95 10.80 o 4 5 2 35.01 31.60 1.51 o 5 5 2 9.83 5.65 1.75 o -5 6 2 33.95 29.77 1.94 o -4 6 2 20.06 20.37 1.56 o -3 6 2 0.33 1.10 0.60 o -2 6 2 260.73 250.62 3.46 o -1 6 2 75.33 75.65 2.34 o 0 6 2 715.27 707.52 14.17 o 1 6 2 17.67 22.59 1.53 o 2 6 2 165.43 174.30 4.47 o 3 6 2 15.89 15.29 0.94 o 4 6 2 66.85 73.44 1.72 o 5 6 2 116.92 129.56 8.80 o -5 7 2 20.68 18.87 2.48 o -4 7 2 20.93 22.65 1.75 o -3 7 2 15.01 14.27 1.10 o -2 7 2 311.83 330.88 6.05 o -1 7 2 19.19 24.21 2.04 o 0 7 2 359.66 372.82 5.16 o 1 7 2 62.82 69.81 3.92 o 2 7 2 79.24 70.61 2.37 o 3 7 2 226.69 233.45 4.11 o 4 7 2 5.48 4.95 1.04 o 5 7 2 21.75 22.80 4.71 o -5 8 2 4.88 4.72 2.79 o -4 8 2 6.87 5.59 1.44 o -3 8 2 265.59 271.96 4.35 o -2 8 2 79.97 87.34 1.54 o -1 8 2 198.19 220.12 3.57 o 0 8 2 123.25 139.28 2.33 o 1 8 2 175.14 162.76 2.55 o 2 8 2 240.65 227.12 7.23 o 3 8 2 3.79 2.91 0.71 o 4 8 2 364.33 404.70 7.78 o -4 9 2 26.56 26.44 2.36 o -3 9 2 6.50 6.53 1.65 o -2 9 2 48.45 49.88 1.09 o -1 9 2 147.04 151.52 2.41 o 0 9 2 383.13 410.29 7.16 o 1 9 2 115.16 105.37 2.53 o 2 9 2 60.03 60.74 1.54 o 3 9 2 107.30 112.88 2.50 o 4 9 2 71.33 73.89 1.64 o -4 10 2 0.01 0.94 0.72 o -3 10 2 14.27 11.14 1.23 o -2 10 2 1.84 1.73 0.71 o -1 10 2 399.57 403.32 4.87 o 0 10 2 574.56 576.92 8.20 o 1 10 2 8.06 8.05 0.73 o 2 10 2 19.05 18.32 1.80 o 3 10 2 40.92 34.77 1.55 o 4 10 2 108.90 107.73 3.20 o -4 11 2 1.15 1.09 0.87 o -3 11 2 21.15 20.37 1.52 o -2 11 2 0.32 1.08 0.55 o -1 11 2 9.55 7.53 0.83 o 0 11 2 101.25 100.97 3.21 o 1 11 2 17.01 17.21 0.92 o 2 11 2 321.05 320.73 5.28 o 3 11 2 1.25 1.15 0.76 o 4 11 2 13.66 10.78 1.38 o -4 12 2 108.76 123.71 5.24 o -3 12 2 69.53 69.22 1.98 o -2 12 2 55.75 45.99 1.60 o -1 12 2 23.92 18.28 0.96 o 0 12 2 152.14 146.04 5.32 o 1 12 2 1.42 1.82 0.65 o 2 12 2 1.80 1.41 0.95 o 3 12 2 162.66 165.00 6.52 o 4 12 2 32.31 34.13 1.71 o -4 13 2 6.78 4.00 1.19 o -3 13 2 25.45 26.09 1.57 o -2 13 2 49.08 52.75 1.61 o -1 13 2 78.34 73.58 1.25 o 0 13 2 0.18 0.47 0.42 o 1 13 2 46.40 51.51 1.88 o 2 13 2 64.44 59.44 1.90 o 3 13 2 7.18 9.06 1.46 o 4 13 2 0.00 0.28 1.72 o -3 14 2 89.30 90.95 5.42 o -2 14 2 0.28 0.74 0.56 o -1 14 2 7.85 7.53 0.83 o 0 14 2 124.83 133.50 4.00 o 1 14 2 115.47 114.43 1.93 o 2 14 2 7.32 8.29 1.30 o 3 14 2 20.98 19.90 1.49 o -3 15 2 16.09 16.68 2.16 o -2 15 2 38.46 42.03 1.54 o -1 15 2 1.19 0.66 0.46 o 0 15 2 123.49 131.64 1.63 o 1 15 2 337.85 360.60 13.46 o 2 15 2 18.31 16.08 1.45 o 3 15 2 11.71 8.21 1.33 o -3 16 2 34.91 35.90 2.16 o -2 16 2 90.37 95.67 2.08 o -1 16 2 36.42 39.02 1.27 o 0 16 2 80.24 85.30 1.73 o 1 16 2 5.40 6.27 2.36 o 2 16 2 1.17 1.57 1.04 o 3 16 2 2.57 2.41 1.47 o -2 17 2 96.28 94.89 4.20 o -1 17 2 3.85 3.74 0.97 o 0 17 2 0.04 0.48 0.75 o 1 17 2 17.24 13.20 1.56 o 2 17 2 4.09 2.65 1.08 o -2 18 2 4.06 2.02 0.76 o -1 18 2 18.98 15.94 1.58 o 0 18 2 13.59 12.30 1.73 o 1 18 2 95.41 101.06 8.01 o 2 18 2 65.25 73.45 5.41 o -2 19 2 0.79 0.97 0.87 o -1 19 2 1.53 1.58 1.19 o 0 19 2 5.22 7.19 2.37 o 1 19 2 134.56 146.56 9.84 o -1 20 2 31.91 31.37 2.83 o 0 20 2 1.45 1.43 1.33 o 1 20 2 0.76 0.99 1.06 o -1 21 2 27.67 30.03 4.02 o 0 21 2 12.57 12.80 2.34 o 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