#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214834.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_2214834_Fobs loop_ _publ_author_name 'Kubicki, Maciej' 'Wagner, Pawe\/l' _publ_section_title ; 2-Methyl-4-nitro-1-(3-pyridyl)-1H-imidazole ; _journal_coeditor_code RK2016 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3454 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.178 _cell_angle_gamma 90.000 _cell_length_a 8.1315 _cell_length_b 7.3189 _cell_length_c 15.1043 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7201 _cod_data_source_file rk2016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pw25_1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 1430.56 625.62 156.31 o 4 0 0 28.05 32.78 1.97 o 6 0 0 467.53 434.13 3.98 o 8 0 0 410.97 421.72 4.35 o 10 0 0 4.83 3.31 1.05 o 2 1 0 2301.65 2074.15 11.69 o 3 1 0 127.44 123.90 1.56 o 4 1 0 1.54 1.60 0.18 o 5 1 0 539.20 577.22 1.63 o 6 1 0 0.04 -0.21 0.30 o 7 1 0 93.63 82.70 0.73 o 8 1 0 315.21 311.12 2.26 o 9 1 0 7.00 5.72 0.57 o 10 1 0 0.78 -0.13 0.42 o 0 2 0 791.42 500.63 1.69 o 1 2 0 21128.40 24156.67 118.26 o 2 2 0 29.06 22.14 0.58 o 3 2 0 257.72 259.13 6.32 o 4 2 0 62.76 72.70 1.50 o 5 2 0 128.22 110.49 1.17 o 6 2 0 47.87 46.90 1.36 o 7 2 0 7.92 7.72 0.53 o 8 2 0 39.78 39.95 0.75 o 9 2 0 64.27 63.20 1.48 o 10 2 0 0.10 -0.96 0.96 o 1 3 0 947.40 958.25 6.61 o 2 3 0 26.29 35.59 0.79 o 3 3 0 886.53 906.87 11.70 o 4 3 0 522.19 562.97 5.59 o 5 3 0 42.97 40.03 0.61 o 6 3 0 0.53 -0.56 0.56 o 7 3 0 219.67 237.99 14.68 o 8 3 0 3.78 4.47 0.62 o 9 3 0 17.43 13.93 0.80 o 10 3 0 4.52 5.31 0.77 o 0 4 0 1534.67 1575.76 6.13 o 1 4 0 378.54 414.58 5.54 o 2 4 0 1075.37 1126.46 7.43 o 3 4 0 15.06 11.91 0.39 o 4 4 0 0.02 -0.27 0.49 o 5 4 0 238.83 230.86 1.27 o 6 4 0 17.05 16.27 0.61 o 7 4 0 15.92 14.62 0.73 o 8 4 0 20.63 23.39 1.94 o 9 4 0 3.90 2.93 0.73 o 1 5 0 296.15 303.80 3.18 o 2 5 0 73.80 66.84 1.52 o 3 5 0 0.03 0.10 0.16 o 4 5 0 139.89 138.07 1.96 o 5 5 0 178.03 187.53 1.47 o 6 5 0 83.09 83.14 1.40 o 7 5 0 0.05 -0.12 0.36 o 8 5 0 0.58 -0.21 0.42 o 9 5 0 17.31 15.04 0.86 o 0 6 0 0.00 0.77 0.31 o 1 6 0 111.75 117.95 0.74 o 2 6 0 247.39 253.98 1.66 o 3 6 0 0.90 1.38 0.30 o 4 6 0 445.30 463.28 4.10 o 5 6 0 8.20 7.34 0.46 o 6 6 0 10.62 10.66 0.50 o 7 6 0 0.01 -0.01 0.30 o 8 6 0 10.15 10.64 1.22 o 9 6 0 4.44 4.21 1.21 o 1 7 0 0.66 0.60 0.88 o 2 7 0 0.15 0.02 0.21 o 3 7 0 21.16 19.16 0.60 o 4 7 0 0.09 0.24 0.18 o 5 7 0 8.17 6.97 0.58 o 6 7 0 85.88 88.04 1.61 o 7 7 0 0.51 0.38 0.80 o 0 8 0 18.18 17.37 1.14 o 1 8 0 5.64 5.04 0.67 o 2 8 0 14.83 14.11 0.76 o 3 8 0 13.86 15.69 0.62 o 4 8 0 0.32 0.07 0.42 o 5 8 0 36.47 33.23 0.99 o 6 8 0 1.13 1.04 0.66 o 1 9 0 4.14 4.06 0.71 o 2 9 0 1.75 0.96 0.79 o 3 9 0 2.21 2.05 1.25 o 4 9 0 1.46 1.04 0.82 o 5 9 0 7.95 5.79 0.84 o 0 10 0 0.10 1.11 1.09 o 1 10 0 5.25 5.27 1.14 o -9 0 1 59.17 62.40 1.18 o -7 0 1 154.46 164.02 1.32 o -5 0 1 203.32 220.42 5.24 o -3 0 1 195.77 183.36 0.83 o 3 0 1 504.70 541.52 3.86 o 5 0 1 448.13 480.34 1.86 o 7 0 1 14.31 15.96 0.61 o 9 0 1 4.28 4.06 0.61 o -10 1 1 68.73 70.72 1.39 o -9 1 1 49.89 51.66 0.87 o -8 1 1 8.14 6.50 0.55 o -7 1 1 812.82 793.70 6.58 o -6 1 1 53.09 53.32 1.30 o -5 1 1 4.08 5.70 0.25 o -4 1 1 167.96 179.56 1.20 o -3 1 1 271.90 278.29 2.40 o -2 1 1 6376.70 5574.27 151.98 o 2 1 1 320.70 288.19 3.68 o 3 1 1 260.54 238.70 0.98 o 4 1 1 30.00 31.29 0.94 o 5 1 1 511.10 511.04 5.86 o 6 1 1 609.76 597.97 4.41 o 7 1 1 190.28 178.10 1.13 o 8 1 1 43.79 42.32 0.97 o 9 1 1 6.05 5.85 0.68 o 10 1 1 0.18 0.08 0.35 o -11 2 1 14.85 15.66 1.24 o -10 2 1 1.32 1.33 0.59 o -9 2 1 1.47 1.33 0.58 o -8 2 1 26.03 23.47 0.98 o -7 2 1 102.18 96.99 1.15 o -6 2 1 136.32 138.58 1.56 o -5 2 1 105.33 104.63 1.04 o -4 2 1 140.60 160.39 2.44 o -3 2 1 63.98 60.18 1.03 o -2 2 1 1644.68 1691.42 3.90 o -1 2 1 805.48 774.45 8.07 o 0 2 1 2811.50 2104.43 32.95 o 1 2 1 10459.35 11459.28 96.99 o 2 2 1 387.77 420.72 5.32 o 3 2 1 49.62 53.94 0.38 o 4 2 1 723.02 788.47 7.44 o 5 2 1 4.90 5.68 0.41 o 6 2 1 25.08 18.68 0.45 o 7 2 1 17.87 17.58 0.69 o 8 2 1 72.01 76.95 1.17 o 9 2 1 19.24 19.03 0.85 o 10 2 1 0.11 -0.63 0.85 o -10 3 1 6.71 6.61 0.77 o -9 3 1 4.53 3.58 0.66 o -8 3 1 124.78 138.17 16.43 o -7 3 1 43.14 38.55 1.68 o -6 3 1 391.58 360.78 1.97 o -5 3 1 34.38 30.32 0.54 o -4 3 1 8.20 8.05 0.52 o -3 3 1 833.24 821.65 9.94 o -2 3 1 192.68 202.06 2.23 o -1 3 1 1167.26 1138.81 7.60 o 0 3 1 0.49 0.08 0.27 o 1 3 1 45.93 40.37 0.32 o 2 3 1 25.31 20.52 0.29 o 3 3 1 1457.52 1480.76 2.44 o 4 3 1 161.10 159.42 0.63 o 5 3 1 9.66 8.46 0.28 o 6 3 1 160.27 168.78 8.57 o 7 3 1 156.91 165.36 2.34 o 8 3 1 7.99 9.21 0.67 o 9 3 1 47.42 51.74 1.15 o 10 3 1 0.00 -0.67 0.67 o -10 4 1 0.18 -0.46 0.46 o -9 4 1 0.09 -0.49 0.49 o -8 4 1 0.98 0.72 0.67 o -7 4 1 0.00 -0.33 0.33 o -6 4 1 31.86 32.10 0.65 o -5 4 1 0.07 -0.07 0.18 o -4 4 1 256.99 243.20 3.14 o -3 4 1 921.84 964.08 8.43 o -2 4 1 26.38 31.12 0.76 o -1 4 1 113.79 126.37 1.37 o 0 4 1 183.76 191.74 1.61 o 1 4 1 4.75 4.10 0.23 o 2 4 1 1368.39 1444.47 8.96 o 3 4 1 766.46 788.09 7.61 o 4 4 1 4.52 3.95 0.36 o 5 4 1 59.42 48.55 1.24 o 6 4 1 17.38 14.85 0.51 o 7 4 1 21.98 25.39 1.06 o 8 4 1 1.67 1.72 0.66 o 9 4 1 8.74 6.66 0.75 o -9 5 1 17.57 17.63 2.95 o -8 5 1 2.45 1.75 0.49 o -7 5 1 55.39 51.91 1.01 o -6 5 1 224.58 227.32 3.23 o -5 5 1 422.44 423.17 9.76 o -4 5 1 279.42 269.56 2.34 o -3 5 1 148.68 154.01 1.37 o -2 5 1 167.34 164.00 0.82 o -1 5 1 1.52 2.54 0.19 o 0 5 1 17.74 14.78 0.52 o 1 5 1 5.91 4.98 0.26 o 2 5 1 279.28 287.36 2.83 o 3 5 1 18.41 16.78 0.39 o 4 5 1 211.76 205.71 2.38 o 5 5 1 2.41 2.11 0.41 o 6 5 1 0.20 -0.17 0.33 o 7 5 1 35.93 39.89 1.03 o 8 5 1 17.06 21.41 2.04 o 9 5 1 2.28 2.19 0.81 o -9 6 1 0.17 -0.28 0.63 o -8 6 1 0.10 0.42 0.53 o -7 6 1 13.13 12.29 0.57 o -6 6 1 12.76 12.32 0.53 o -5 6 1 26.61 23.68 0.56 o -4 6 1 3.61 3.98 0.38 o -3 6 1 39.45 33.06 0.53 o -2 6 1 55.22 60.08 0.61 o -1 6 1 74.02 72.83 1.14 o 0 6 1 8.37 7.99 0.40 o 1 6 1 67.22 63.10 1.13 o 2 6 1 10.52 10.65 0.74 o 3 6 1 151.71 153.47 1.03 o 4 6 1 28.29 29.49 0.55 o 5 6 1 0.00 -0.18 0.22 o 6 6 1 1.67 1.79 0.41 o 7 6 1 0.14 -0.22 0.34 o 8 6 1 4.31 3.03 1.47 o -7 7 1 3.06 2.12 0.58 o -6 7 1 68.39 69.73 1.03 o -5 7 1 254.20 262.34 2.57 o -4 7 1 1.54 1.08 0.59 o -3 7 1 0.92 0.89 0.49 o -2 7 1 3.08 3.43 0.44 o -1 7 1 47.47 49.68 0.71 o 0 7 1 21.74 21.31 1.01 o 1 7 1 0.12 0.01 0.05 o 2 7 1 55.99 51.42 0.75 o 3 7 1 89.98 92.61 0.97 o 4 7 1 1.78 0.76 0.47 o 5 7 1 5.11 3.16 0.68 o 6 7 1 0.48 -0.37 0.63 o 7 7 1 7.86 8.49 0.78 o -6 8 1 0.05 -0.40 0.51 o -5 8 1 0.36 -0.06 0.24 o -4 8 1 32.07 32.04 0.78 o -3 8 1 20.12 21.89 0.82 o -2 8 1 3.70 3.51 0.66 o -1 8 1 58.83 63.35 1.52 o 0 8 1 3.98 3.42 0.59 o 1 8 1 4.85 5.41 0.96 o 2 8 1 51.52 49.36 1.04 o 3 8 1 12.10 10.40 0.76 o 4 8 1 0.06 0.07 0.41 o 5 8 1 24.25 24.72 2.44 o 6 8 1 0.00 -0.64 0.64 o -5 9 1 0.19 -0.23 1.93 o -4 9 1 9.55 9.93 0.83 o -3 9 1 0.34 0.12 0.39 o -2 9 1 1.12 1.07 0.94 o -1 9 1 0.03 -0.64 0.70 o 0 9 1 0.17 0.27 0.73 o 1 9 1 0.45 0.90 0.58 o 2 9 1 14.41 14.01 1.20 o 3 9 1 8.82 7.98 1.14 o 4 9 1 4.76 3.51 1.39 o -2 10 1 0.37 0.14 0.38 o -1 10 1 9.22 8.32 0.86 o 0 10 1 16.20 17.14 1.38 o -10 0 2 137.59 141.43 2.43 o -8 0 2 0.28 -0.15 0.26 o -6 0 2 50.78 39.67 0.64 o -4 0 2 6.41 10.13 0.32 o -2 0 2 30.47 18.59 3.48 o 2 0 2 36.38 55.86 1.67 o 4 0 2 423.13 444.08 1.38 o 6 0 2 66.33 74.07 3.05 o 8 0 2 50.55 45.75 0.95 o 10 0 2 5.25 4.79 1.17 o -10 1 2 4.49 4.37 0.58 o -9 1 2 2.02 2.20 0.51 o -8 1 2 39.74 37.60 1.42 o -7 1 2 26.47 25.35 0.47 o -6 1 2 285.73 285.38 1.69 o -5 1 2 9.35 13.95 0.33 o -4 1 2 255.11 264.02 4.31 o -3 1 2 214.42 228.73 1.25 o -2 1 2 2459.39 2210.11 38.15 o 2 1 2 35.63 31.61 0.25 o 3 1 2 25.52 29.43 0.22 o 4 1 2 244.51 237.73 0.92 o 5 1 2 30.65 36.19 0.43 o 6 1 2 314.07 332.35 1.82 o 7 1 2 121.84 125.63 0.89 o 8 1 2 89.54 97.66 0.88 o 9 1 2 1.90 0.72 0.79 o 10 1 2 11.84 15.06 0.88 o -11 2 2 40.32 41.63 1.55 o -10 2 2 7.30 6.90 0.65 o -9 2 2 0.09 0.37 0.31 o -8 2 2 69.30 71.36 1.08 o -7 2 2 140.31 135.89 2.74 o -6 2 2 22.32 24.43 0.84 o -5 2 2 0.11 0.68 0.16 o -4 2 2 114.64 119.13 1.15 o -3 2 2 292.20 331.71 5.18 o -2 2 2 1080.36 1153.08 2.15 o -1 2 2 1326.77 1432.81 21.05 o 0 2 2 120.02 100.25 1.79 o 1 2 2 1409.18 1311.35 7.19 o 2 2 2 1523.76 1567.98 9.99 o 3 2 2 78.96 91.65 0.41 o 4 2 2 155.01 178.28 1.96 o 5 2 2 279.40 276.67 3.80 o 6 2 2 117.90 108.48 0.86 o 7 2 2 82.06 76.80 0.83 o 8 2 2 1.56 0.53 1.44 o 9 2 2 5.13 5.38 0.69 o 10 2 2 4.37 5.13 0.77 o -10 3 2 13.59 13.51 0.82 o -9 3 2 37.18 37.38 0.98 o -8 3 2 55.04 53.76 3.77 o -7 3 2 2.25 1.13 0.55 o -6 3 2 464.83 439.85 6.94 o -5 3 2 323.47 324.16 3.73 o -4 3 2 652.00 707.55 6.38 o -3 3 2 1208.22 1239.77 15.96 o -2 3 2 365.40 379.30 3.41 o -1 3 2 0.77 0.26 0.15 o 0 3 2 2315.31 2385.24 6.71 o 1 3 2 11.05 12.20 0.27 o 2 3 2 242.26 255.04 3.22 o 3 3 2 154.54 146.05 2.66 o 4 3 2 54.17 48.22 0.81 o 5 3 2 14.52 12.82 0.33 o 6 3 2 14.56 15.06 0.50 o 7 3 2 294.45 308.83 3.99 o 8 3 2 1.97 1.26 0.63 o 9 3 2 63.92 74.35 2.01 o 10 3 2 0.03 -0.36 0.36 o -10 4 2 4.28 4.60 0.91 o -9 4 2 0.05 -0.36 0.36 o -8 4 2 5.60 4.10 0.64 o -7 4 2 81.90 79.46 1.15 o -6 4 2 101.01 100.66 3.54 o -5 4 2 11.29 12.33 0.48 o -4 4 2 4.19 3.83 0.38 o -3 4 2 0.06 0.11 0.19 o -2 4 2 0.09 0.27 0.15 o -1 4 2 4.12 5.20 0.35 o 0 4 2 250.13 255.25 4.16 o 1 4 2 1456.39 1494.21 4.63 o 2 4 2 1916.76 2019.05 9.58 o 3 4 2 124.99 127.24 1.55 o 4 4 2 7.12 7.08 0.63 o 5 4 2 9.68 9.73 0.46 o 6 4 2 0.11 0.25 0.43 o 7 4 2 0.03 0.73 0.50 o 8 4 2 51.21 54.05 1.61 o 9 4 2 24.75 28.07 0.97 o -9 5 2 0.05 0.06 0.25 o -8 5 2 0.19 0.23 0.45 o -7 5 2 26.95 23.82 0.81 o -6 5 2 0.72 0.87 0.37 o -5 5 2 147.88 135.03 2.71 o -4 5 2 258.75 260.57 3.33 o -3 5 2 44.35 43.53 0.90 o -2 5 2 2.77 2.05 0.28 o -1 5 2 3.54 3.23 0.26 o 0 5 2 14.23 12.58 0.27 o 1 5 2 7.51 7.81 0.27 o 2 5 2 59.58 54.06 0.51 o 3 5 2 30.65 35.82 0.63 o 4 5 2 0.02 -0.06 0.34 o 5 5 2 9.86 9.02 0.42 o 6 5 2 28.90 30.70 0.68 o 7 5 2 0.03 0.52 0.28 o 8 5 2 74.54 84.01 1.32 o 9 5 2 7.28 7.45 0.82 o -9 6 2 1.43 0.39 2.93 o -8 6 2 1.27 1.10 0.67 o -7 6 2 2.89 2.84 0.57 o -6 6 2 41.27 41.09 0.71 o -5 6 2 14.47 14.03 0.51 o -4 6 2 3.06 5.40 0.48 o -3 6 2 5.80 4.96 0.41 o -2 6 2 36.36 36.18 0.68 o -1 6 2 3.87 3.36 0.30 o 0 6 2 164.00 172.80 2.14 o 1 6 2 124.49 134.68 0.95 o 2 6 2 185.22 179.38 2.22 o 3 6 2 157.75 154.71 1.10 o 4 6 2 24.73 24.18 0.63 o 5 6 2 0.72 0.49 0.48 o 6 6 2 4.76 5.34 0.70 o 7 6 2 4.76 5.16 0.70 o 8 6 2 7.83 7.93 1.15 o -8 7 2 2.17 1.79 0.82 o -7 7 2 0.23 0.16 0.31 o -6 7 2 32.06 29.99 0.69 o -5 7 2 0.64 1.17 0.30 o -4 7 2 103.52 103.16 1.20 o -3 7 2 0.18 -0.15 0.19 o -2 7 2 16.88 16.27 0.44 o -1 7 2 0.03 0.42 0.46 o 0 7 2 4.04 4.25 0.43 o 1 7 2 3.35 2.61 0.56 o 2 7 2 14.31 13.07 0.52 o 3 7 2 4.73 3.79 0.51 o 4 7 2 8.22 5.92 0.58 o 5 7 2 11.08 10.26 0.72 o 6 7 2 1.90 1.85 0.61 o 7 7 2 1.47 2.08 0.73 o -6 8 2 4.45 4.56 0.61 o -5 8 2 6.02 6.10 0.65 o -4 8 2 3.36 2.85 0.52 o -3 8 2 0.74 0.41 0.38 o -2 8 2 5.02 4.82 0.91 o -1 8 2 1.75 1.61 0.72 o 0 8 2 48.13 48.78 0.99 o 1 8 2 72.30 71.46 1.13 o 2 8 2 30.43 30.84 1.34 o 3 8 2 0.75 -0.29 0.63 o 4 8 2 15.60 13.77 1.02 o 5 8 2 0.95 0.23 0.31 o 6 8 2 5.14 6.75 0.98 o -5 9 2 26.88 26.98 1.72 o -4 9 2 11.31 11.66 0.91 o -3 9 2 2.10 0.84 1.03 o -2 9 2 7.74 8.05 0.76 o -1 9 2 0.88 0.98 0.62 o 0 9 2 7.72 6.14 1.04 o 1 9 2 0.19 0.11 0.61 o 2 9 2 2.34 2.30 0.94 o 3 9 2 24.87 24.39 1.31 o 4 9 2 0.40 0.46 1.44 o -9 0 3 37.40 35.62 1.45 o -7 0 3 65.38 69.24 1.79 o -5 0 3 1.46 0.40 0.30 o -3 0 3 3379.12 3533.31 16.14 o 1 0 3 471.67 301.71 12.09 o 3 0 3 3937.43 4100.87 16.57 o 5 0 3 351.52 375.48 4.76 o 7 0 3 23.65 24.74 0.74 o 9 0 3 7.40 4.88 0.69 o -10 1 3 0.40 0.36 0.77 o -9 1 3 1.84 1.48 0.66 o -8 1 3 12.96 13.88 0.61 o -7 1 3 34.45 30.14 0.63 o -6 1 3 131.17 118.82 0.71 o -5 1 3 613.31 654.41 8.08 o -4 1 3 396.90 427.33 3.78 o -3 1 3 25.55 23.56 0.32 o -2 1 3 235.12 214.77 2.44 o 1 1 3 117.05 94.77 1.82 o 2 1 3 1878.76 1880.63 4.57 o 3 1 3 121.91 145.64 0.59 o 4 1 3 280.56 288.73 1.05 o 5 1 3 80.74 92.73 0.88 o 6 1 3 24.48 26.72 0.51 o 7 1 3 18.09 18.76 0.60 o 8 1 3 0.00 -0.26 0.35 o 9 1 3 36.85 38.44 1.01 o 10 1 3 45.71 51.21 1.76 o -10 2 3 32.62 32.15 0.85 o -9 2 3 108.68 109.08 3.41 o -8 2 3 2.61 1.84 0.54 o -7 2 3 32.59 30.32 0.63 o -6 2 3 51.63 57.33 1.34 o -5 2 3 29.18 30.01 0.34 o -4 2 3 87.99 85.93 1.59 o -3 2 3 2.50 2.17 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