#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:53:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180808 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013970.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_2013970_Fobs loop_ _publ_author_name 'Kubicki, Maciej' _publ_section_title ; 1-(4-Bromophenyl)-2-methyl-4-nitro-1H-imidazole: bifurcated Br···O halogen--nitro bonds ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o341 _journal_page_last o343 _journal_volume 60 _journal_year 2004 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.1443 _cell_length_b 10.4459 _cell_length_c 24.1758 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7295 _cod_data_source_file fg1748Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pw24a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.49 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 2414.45 2534.64 52.62 o 1 1 0 788.60 576.28 12.77 o 2 1 0 6692.63 7151.59 252.43 o 3 1 0 2653.12 2701.80 53.67 o 1 2 0 15235.82 12594.88 99.72 o 2 2 0 980.55 1028.88 24.16 o 3 2 0 24.18 25.78 15.72 o 1 3 0 1480.51 1502.84 47.23 o 2 3 0 7150.05 6714.29 80.39 o 3 3 0 3.97 6.20 8.40 o 1 4 0 5408.43 5193.09 59.60 o 2 4 0 926.68 672.16 413.92 o 3 4 0 1.00 11.78 16.77 o 1 5 0 1101.19 1030.21 86.37 o 2 5 0 1294.60 768.27 483.09 o 3 5 0 905.91 898.44 33.04 o 0 6 0 5309.77 5251.70 106.32 o 1 6 0 381.46 338.50 154.51 o 2 6 0 720.08 1824.51 1362.59 o 3 6 0 23.94 17.13 17.05 o 1 7 0 3243.05 2029.71 1438.00 o 2 7 0 585.36 460.30 227.39 o 3 7 0 1708.72 1720.63 46.35 o 4 7 0 251.34 246.70 30.91 o 0 8 0 1055.28 1087.04 29.83 o 1 8 0 1716.85 1164.57 710.87 o 2 8 0 5.77 399.17 285.14 o 3 8 0 533.64 529.54 31.28 o 4 8 0 36.34 30.30 22.98 o 1 9 0 10.40 22.65 15.43 o 2 9 0 2833.70 2255.74 1321.16 o 3 9 0 242.03 146.34 85.03 o 4 9 0 364.14 402.09 41.00 o 0 10 0 3751.47 3596.91 104.00 o 1 10 0 800.11 653.93 176.62 o 2 10 0 287.28 289.44 23.90 o 3 10 0 1.29 356.76 335.51 o 4 10 0 78.72 106.84 35.33 o 1 11 0 372.38 528.58 37.86 o 2 11 0 279.81 218.72 45.29 o 3 11 0 383.59 375.25 137.81 o 0 12 0 866.25 624.65 410.01 o 1 12 0 118.47 101.42 24.12 o 2 12 0 31.61 282.39 317.01 o 1 13 0 182.93 262.86 69.22 o 2 0 1 5487.86 5158.43 70.59 o 3 0 1 224.86 222.09 11.20 o -3 1 1 128.56 124.78 15.74 o -2 1 1 3021.60 3155.43 49.74 o 2 1 1 2820.80 3006.21 49.26 o 3 1 1 118.55 124.50 21.00 o -3 2 1 3888.17 4337.70 62.37 o -2 2 1 2178.12 2312.77 36.52 o -1 2 1 14356.27 12172.90 75.14 o 1 2 1 15249.92 13369.67 243.71 o 2 2 1 1872.98 2021.55 35.11 o 3 2 1 4507.40 4873.22 70.07 o -3 3 1 414.63 431.80 23.64 o -2 3 1 948.45 953.39 22.22 o -1 3 1 1751.07 1723.20 38.75 o 0 3 1 9656.00 9744.10 167.20 o 1 3 1 1869.31 1822.36 47.30 o 2 3 1 931.81 945.79 25.46 o 3 3 1 602.59 671.63 27.60 o -3 4 1 3504.92 3452.87 57.70 o -2 4 1 725.97 611.74 21.23 o -1 4 1 1876.19 1868.44 42.24 o 0 4 1 1093.60 1269.98 93.64 o 1 4 1 1759.72 1673.97 37.83 o 2 4 1 843.95 783.33 24.20 o 3 4 1 3583.50 3552.93 60.21 o -3 5 1 282.91 283.08 24.44 o -2 5 1 1536.89 1534.36 33.50 o -1 5 1 3788.07 3613.71 59.25 o 0 5 1 6940.71 8374.56 517.02 o 1 5 1 4002.08 3884.29 55.81 o 2 5 1 1435.05 1509.40 33.95 o 3 5 1 363.78 355.30 26.05 o 4 5 1 87.42 78.43 25.54 o -3 6 1 176.60 197.15 27.46 o -2 6 1 3505.85 2337.79 1446.54 o -1 6 1 833.42 558.65 302.65 o 0 6 1 948.41 1188.68 66.65 o 1 6 1 956.67 654.36 347.53 o 2 6 1 3455.99 2448.93 1562.05 o 3 6 1 178.36 181.69 24.92 o 4 6 1 546.33 543.05 36.18 o -3 7 1 339.82 326.71 29.35 o -2 7 1 62.83 48.32 17.01 o -1 7 1 1873.20 1215.06 628.55 o 0 7 1 612.11 615.06 50.33 o 1 7 1 1534.39 1114.46 498.74 o 2 7 1 30.33 27.79 18.70 o 3 7 1 260.34 228.61 27.45 o 4 7 1 46.26 27.73 14.18 o -3 8 1 1425.53 1477.37 49.44 o -2 8 1 653.58 678.39 64.22 o -1 8 1 1040.95 858.28 406.43 o 0 8 1 305.12 287.20 16.35 o 1 8 1 919.08 580.92 246.67 o 2 8 1 605.30 605.35 31.41 o 3 8 1 1324.34 1385.54 44.52 o 4 8 1 359.48 318.32 28.50 o -3 9 1 45.56 40.56 23.94 o -2 9 1 253.20 238.37 24.65 o -1 9 1 15.74 43.37 52.34 o 0 9 1 2993.02 3134.83 39.67 o 1 9 1 4.28 10.13 14.16 o 2 9 1 336.04 331.16 28.83 o 3 9 1 30.28 44.82 34.00 o 4 9 1 377.59 388.58 39.46 o -3 10 1 592.10 543.34 65.37 o -2 10 1 279.65 310.00 33.36 o -1 10 1 739.08 772.32 44.59 o 0 10 1 814.30 865.29 24.95 o 1 10 1 822.34 1007.29 305.19 o 2 10 1 218.51 266.05 25.66 o 3 10 1 520.74 435.62 252.62 o 4 10 1 53.49 87.10 40.48 o -3 11 1 135.99 414.94 246.79 o -2 11 1 106.51 97.90 30.21 o -1 11 1 1728.95 1778.69 283.56 o 0 11 1 180.23 166.81 31.38 o 1 11 1 1759.30 1638.94 324.05 o 2 11 1 95.30 90.60 27.75 o 3 11 1 121.92 394.98 214.14 o -2 12 1 471.67 539.35 88.44 o -1 12 1 19.85 37.22 14.43 o 0 12 1 361.87 259.69 80.57 o 1 12 1 44.54 44.16 16.87 o 2 12 1 539.11 479.24 268.33 o -1 13 1 303.92 304.19 19.48 o 0 13 1 154.86 113.26 50.25 o 1 13 1 323.24 294.65 20.24 o 2 13 1 191.97 239.86 39.27 o 2 0 2 1817.98 1834.50 21.83 o 3 0 2 1164.80 1148.86 23.72 o -3 1 2 3488.10 3624.47 126.49 o -2 1 2 1240.96 1313.19 45.45 o -1 1 2 9191.17 6540.82 93.19 o 1 1 2 10213.49 7242.47 90.53 o 2 1 2 1521.39 1642.59 33.31 o 3 1 2 3339.05 3655.65 68.17 o -3 2 2 417.86 471.62 22.47 o -2 2 2 1355.54 1386.25 28.04 o -1 2 2 836.57 781.60 21.13 o 1 2 2 700.17 633.74 60.37 o 2 2 2 1844.32 1974.44 37.05 o 3 2 2 258.43 284.75 24.34 o -3 3 2 836.66 874.61 28.04 o -2 3 2 7747.95 7324.22 85.96 o -1 3 2 753.12 734.09 15.82 o 0 3 2 69.01 59.68 4.83 o 1 3 2 555.26 556.84 8.88 o 2 3 2 8344.25 8367.59 98.33 o 3 3 2 833.43 880.16 28.54 o 4 3 2 1154.83 1227.34 39.89 o -3 4 2 131.13 120.76 17.07 o -2 4 2 1400.73 1325.13 27.85 o -1 4 2 7456.25 7535.50 301.57 o 0 4 2 1518.48 1489.92 61.15 o 1 4 2 7204.50 7359.71 162.48 o 2 4 2 1352.13 1340.16 30.84 o 3 4 2 92.32 92.08 20.40 o 4 4 2 334.77 333.81 31.94 o -3 5 2 2218.83 2034.37 43.14 o -2 5 2 453.81 434.43 23.33 o -1 5 2 1268.11 1230.48 61.04 o 0 5 2 3258.06 3146.45 160.71 o 1 5 2 1446.14 1432.02 23.25 o 2 5 2 454.04 439.90 22.46 o 3 5 2 2032.15 2052.63 47.81 o 4 5 2 213.59 194.91 26.38 o -3 6 2 1011.27 972.88 34.86 o -2 6 2 447.22 429.77 20.96 o -1 6 2 626.86 422.59 202.66 o 0 6 2 3881.03 4265.72 156.00 o 1 6 2 617.37 413.37 190.18 o 2 6 2 552.49 553.61 28.90 o 3 6 2 1035.88 997.35 37.05 o 4 6 2 638.48 620.66 36.16 o -3 7 2 1078.14 1096.22 38.56 o -2 7 2 1032.62 969.15 32.35 o -1 7 2 789.06 518.98 275.14 o 0 7 2 1703.10 1852.64 63.00 o 1 7 2 934.04 648.80 362.81 o 2 7 2 1166.08 1200.52 34.79 o 3 7 2 1096.25 1147.81 41.38 o 4 7 2 104.37 132.00 29.10 o -3 8 2 169.31 134.19 17.84 o -2 8 2 866.54 773.45 90.03 o -1 8 2 579.12 412.88 218.53 o 0 8 2 27.11 35.06 10.65 o 1 8 2 655.24 467.38 212.93 o 2 8 2 809.40 757.77 131.84 o 3 8 2 104.58 116.07 30.08 o 4 8 2 122.67 136.80 31.58 o -2 9 2 1312.85 999.55 456.60 o -1 9 2 1071.66 793.30 423.99 o 0 9 2 0.15 8.95 10.02 o 1 9 2 1015.03 823.09 401.09 o 2 9 2 1033.24 734.29 277.60 o 3 9 2 11.11 30.25 13.68 o 4 9 2 347.77 407.73 34.84 o -3 10 2 394.63 364.44 32.72 o -2 10 2 400.13 314.05 136.83 o -1 10 2 1031.18 988.65 271.30 o 0 10 2 15.04 21.41 10.22 o 1 10 2 923.61 832.13 254.35 o 2 10 2 350.34 324.00 24.75 o 3 10 2 379.07 499.32 138.66 o 4 10 2 68.33 56.55 33.53 o -3 11 2 529.72 411.85 247.02 o -2 11 2 68.67 88.67 20.34 o -1 11 2 77.66 73.65 15.67 o 0 11 2 150.25 197.59 19.60 o 1 11 2 88.04 83.55 24.09 o 2 11 2 95.97 101.73 25.06 o 3 11 2 530.90 509.85 204.71 o -2 12 2 250.90 382.49 148.12 o -1 12 2 283.04 329.43 61.93 o 0 12 2 1669.68 987.34 419.74 o 1 12 2 336.68 342.87 23.66 o 2 12 2 243.10 244.16 32.80 o -1 13 2 166.60 247.75 43.39 o 0 13 2 31.11 29.43 13.95 o 1 13 2 115.17 235.53 77.69 o 1 0 3 63.88 51.04 5.16 o 2 0 3 1057.05 1092.98 17.89 o 3 0 3 26.19 37.06 16.98 o -3 1 3 877.99 894.80 21.77 o -2 1 3 4758.96 4887.69 58.92 o -1 1 3 5666.65 4646.49 39.21 o 1 1 3 5654.75 5019.18 225.09 o 2 1 3 5271.92 5400.33 141.01 o 3 1 3 940.54 1040.28 34.29 o -3 2 3 1391.89 1498.64 31.82 o -2 2 3 315.36 274.89 10.30 o -1 2 3 342.77 347.26 11.28 o 1 2 3 130.52 153.30 13.28 o 2 2 3 203.79 171.47 9.19 o 3 2 3 1474.15 1597.24 38.95 o 4 2 3 630.59 739.34 35.73 o -3 3 3 1667.56 1681.61 35.26 o -2 3 3 3003.85 2946.74 42.75 o -1 3 3 266.59 247.77 7.44 o 0 3 3 7482.56 7176.74 143.66 o 1 3 3 181.96 154.85 7.53 o 2 3 3 2782.18 2946.60 45.71 o 3 3 3 1707.74 1847.49 40.99 o 4 3 3 372.63 419.68 28.30 o -3 4 3 967.04 936.35 28.06 o -2 4 3 1022.75 963.04 17.31 o -1 4 3 815.23 781.81 26.58 o 0 4 3 1828.22 1731.91 22.47 o 1 4 3 780.65 781.20 21.97 o 3 4 3 1213.32 1259.47 39.01 o 4 4 3 857.50 831.43 35.75 o -3 5 3 324.38 320.50 23.59 o -2 5 3 1432.67 1030.40 356.59 o -1 5 3 1472.78 1441.25 44.10 o 0 5 3 19.67 15.75 4.77 o 1 5 3 1515.06 1513.85 41.41 o 2 5 3 1518.10 951.05 680.99 o 3 5 3 393.75 424.30 29.68 o 4 5 3 735.49 806.47 39.69 o -3 6 3 30.44 24.46 15.05 o -2 6 3 1154.30 790.60 504.25 o -1 6 3 2955.54 2996.37 60.43 o 0 6 3 71.06 85.58 8.26 o 1 6 3 2608.49 1683.63 955.91 o 2 6 3 1390.68 927.35 627.10 o 3 6 3 37.93 38.27 24.18 o 4 6 3 811.45 894.38 38.68 o -3 7 3 308.39 295.24 28.50 o -2 7 3 2134.90 1436.27 778.74 o -1 7 3 945.34 755.63 372.67 o 0 7 3 417.35 379.91 17.70 o 1 7 3 1070.26 817.14 433.48 o 2 7 3 1898.48 1601.95 313.06 o 3 7 3 369.50 382.93 31.86 o 4 7 3 352.38 350.13 38.28 o -3 8 3 787.96 785.97 37.31 o -2 8 3 766.16 727.65 31.73 o -1 8 3 688.37 655.38 179.43 o 0 8 3 1531.58 1569.24 86.96 o 1 8 3 693.08 519.07 257.75 o 2 8 3 735.19 808.11 36.04 o 3 8 3 801.47 808.31 40.18 o 4 8 3 123.40 145.49 35.84 o -3 9 3 540.23 561.16 34.31 o -2 9 3 341.50 237.77 135.76 o -1 9 3 1119.01 1128.09 261.39 o 0 9 3 276.15 269.27 16.55 o 1 9 3 936.40 702.23 239.96 o 2 9 3 264.39 617.23 314.51 o 3 9 3 526.24 592.18 42.57 o 4 9 3 132.94 162.78 35.51 o -3 10 3 203.66 191.49 30.75 o -2 10 3 103.47 316.89 173.82 o -1 10 3 85.54 77.75 18.85 o 0 10 3 1098.53 1099.81 32.59 o 1 10 3 39.75 266.41 188.24 o 2 10 3 96.88 277.97 151.60 o 3 10 3 217.02 306.30 120.98 o -3 11 3 54.09 52.45 21.53 o -2 11 3 510.03 385.36 139.65 o -1 11 3 47.70 44.74 14.06 o 0 11 3 373.41 391.00 25.02 o 1 11 3 6.61 36.77 46.64 o 2 11 3 499.58 449.62 184.78 o 3 11 3 33.73 57.91 33.88 o -2 12 3 455.51 371.92 128.94 o -1 12 3 312.08 349.45 21.86 o 0 12 3 3.21 10.60 10.66 o 1 12 3 258.02 321.68 63.90 o 2 12 3 391.02 401.32 33.93 o -1 13 3 259.31 294.47 52.12 o 0 13 3 56.64 22.96 12.21 o 1 13 3 335.10 342.96 20.40 o 1 0 4 419.98 351.79 7.93 o 2 0 4 18.03 23.40 4.79 o 3 0 4 2283.84 2332.53 54.97 o 4 0 4 391.73 388.81 25.97 o -3 1 4 336.99 349.30 21.21 o -2 1 4 1055.07 1074.01 35.01 o -1 1 4 1090.04 1050.71 14.85 o 1 1 4 642.79 624.97 39.55 o 2 1 4 963.69 964.49 17.21 o 3 1 4 279.83 321.30 21.65 o 4 1 4 789.72 831.01 35.16 o -3 2 4 1624.08 1724.46 31.44 o -2 2 4 1788.32 1681.19 47.70 o -1 2 4 2838.66 2859.95 28.01 o 0 2 4 17.49 13.09 3.04 o 1 2 4 2688.27 2845.19 62.28 o 2 2 4 2104.67 2197.68 40.09 o 3 2 4 1716.62 1922.80 43.69 o 4 2 4 637.77 690.90 32.16 o -3 3 4 7.96 9.99 9.85 o -2 3 4 392.97 367.30 12.70 o -1 3 4 10044.80 9614.48 98.50 o 0 3 4 560.48 582.34 17.56 o 1 3 4 10549.78 10417.08 142.66 o 2 3 4 443.40 457.00 12.96 o 3 3 4 22.18 25.02 17.92 o 4 3 4 171.38 157.57 24.43 o -3 4 4 1351.00 1331.21 31.59 o -2 4 4 2530.77 2242.99 37.89 o -1 4 4 328.20 356.54 10.11 o 0 4 4 171.35 197.14 7.49 o 1 4 4 167.03 176.90 4.86 o 2 4 4 2305.72 2337.94 41.58 o 3 4 4 1436.14 1516.30 40.03 o 4 4 4 892.52 942.76 41.76 o -3 5 4 665.48 628.29 25.66 o -2 5 4 1467.05 1301.42 306.55 o -1 5 4 453.03 423.08 28.16 o 0 5 4 4498.75 4422.40 48.23 o 1 5 4 358.25 326.12 5.95 o 2 5 4 1579.60 1063.13 628.64 o 3 5 4 697.72 728.51 35.92 o 4 5 4 450.06 508.89 36.64 o -3 6 4 1897.28 1857.06 43.09 o -2 6 4 59.54 47.79 12.57 o -1 6 4 712.36 694.99 16.75 o 0 6 4 307.49 318.50 17.36 o 1 6 4 941.83 679.05 358.22 o 2 6 4 36.75 76.54 21.54 o 3 6 4 1718.34 1802.05 49.55 o 4 6 4 155.60 158.37 28.45 o -3 7 4 88.28 99.03 25.66 o -2 7 4 566.44 509.65 26.34 o -1 7 4 1282.44 1196.23 224.41 o 0 7 4 1797.69 1760.91 46.23 o 1 7 4 1334.33 889.82 533.95 o 2 7 4 527.15 514.94 27.50 o 3 7 4 99.07 91.17 28.20 o 4 7 4 204.18 215.34 33.65 o -3 8 4 70.61 65.69 22.51 o -2 8 4 359.51 425.69 88.83 o -1 8 4 1169.22 1088.57 276.91 o 0 8 4 302.59 330.81 25.58 o 1 8 4 1024.77 726.13 323.96 o 2 8 4 314.62 309.92 29.86 o 3 8 4 89.97 92.18 31.06 o 4 8 4 354.35 387.29 33.74 o -3 9 4 97.72 82.96 31.28 o -2 9 4 62.41 25.99 38.81 o -1 9 4 929.61 892.93 226.75 o 0 9 4 26.71 33.07 14.62 o 1 9 4 833.40 563.97 244.80 o 2 9 4 111.11 201.09 97.23 o 3 9 4 96.54 77.64 31.41 o 4 9 4 17.51 17.34 16.22 o -3 10 4 177.43 177.56 31.21 o -2 10 4 557.54 502.89 293.17 o -1 10 4 60.03 70.61 12.86 o 0 10 4 564.09 584.29 53.11 o 1 10 4 91.75 72.94 38.68 o 2 10 4 615.73 547.91 247.03 o 3 10 4 132.13 141.60 33.03 o -3 11 4 64.48 67.62 32.19 o -2 11 4 163.52 152.44 29.13 o -1 11 4 291.35 305.75 27.47 o 0 11 4 389.10 421.98 21.03 o 1 11 4 291.08 199.11 119.46 o 2 11 4 129.20 123.81 30.15 o 3 11 4 29.22 30.44 20.93 o -2 12 4 121.56 63.87 60.68 o -1 12 4 165.72 171.04 17.35 o 0 12 4 12.49 11.33 9.17 o 1 12 4 123.50 257.61 112.96 o 2 12 4 137.11 133.70 22.97 o -1 13 4 288.61 309.37 22.85 o 0 13 4 431.38 345.01 134.93 o 1 13 4 295.06 340.32 25.94 o 1 0 5 6673.25 6292.25 191.84 o 2 0 5 77.68 78.53 5.52 o 3 0 5 463.36 487.43 16.91 o 4 0 5 1.24 4.70 13.80 o -3 1 5 689.99 635.26 21.69 o -2 1 5 1926.16 1859.87 44.84 o -1 1 5 700.12 793.67 13.16 o 0 1 5 0.77 0.63 2.00 o 1 1 5 668.94 762.91 19.81 o 2 1 5 1802.83 1764.22 24.32 o 3 1 5 662.34 672.22 19.94 o 4 1 5 1009.39 1127.75 40.70 o -3 2 5 19.81 11.29 11.19 o -2 2 5 2066.26 2049.58 45.60 o -1 2 5 4285.52 4217.43 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