#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013125.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_2013125_Fobs loop_ _publ_author_name 'Merz, Klaus' _publ_section_title ; Secondary interactions in 1-iodo-3-nitrobenzene and 1-iodo-3,5-dinitrobenzene ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o65 _journal_page_last o67 _journal_volume 59 _journal_year 2003 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.383 _cell_angle_gamma 90.000 _cell_length_a 5.9773 _cell_length_b 5.2241 _cell_length_c 11.9722 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file dn1017IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' md992bt in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.23 _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' 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 -7 0 130.27 151.63 18.27 o 2 -7 0 0.70 1.70 15.93 o 0 -6 0 332.28 332.44 31.50 o 1 -6 0 18.01 16.42 10.46 o 2 -6 0 181.52 184.22 17.99 o 3 -6 0 28.07 41.03 20.18 o 4 -6 0 95.52 112.31 24.16 o 1 -5 0 832.11 953.05 45.51 o 2 -5 0 69.82 90.63 14.19 o 3 -5 0 388.93 374.96 24.13 o 4 -5 0 1.76 15.17 12.35 o 5 -5 0 316.28 270.07 30.52 o 2 -4 0 1256.48 1555.10 89.67 o 3 -4 0 200.24 200.68 16.84 o 4 -4 0 553.33 524.57 28.87 o 5 -4 0 41.99 41.86 15.88 o 6 -4 0 166.04 186.39 14.14 o 2 -3 0 80.51 122.15 16.47 o 3 -3 0 1164.83 1281.10 80.27 o 4 -3 0 16.00 3.24 11.95 o 5 -3 0 543.78 547.86 28.58 o 6 -3 0 22.07 34.57 8.52 o 7 -3 0 215.12 174.22 31.63 o 3 -2 0 60.14 58.87 17.32 o 4 -2 0 1507.43 1561.43 64.65 o 5 -2 0 102.40 98.74 11.81 o 6 -2 0 711.93 708.30 32.39 o 7 -2 0 41.66 67.50 12.07 o 2 -1 0 220.70 212.80 16.56 o 3 -1 0 3195.97 3317.51 132.47 o 4 -1 0 23.49 35.35 8.77 o 5 -1 0 1037.72 1084.56 44.16 o 6 -1 0 12.15 6.83 7.26 o 7 -1 0 205.86 241.65 21.12 o 8 -1 0 9.81 8.95 12.80 o 1 0 0 2016.23 2188.49 114.27 o 2 0 0 6402.65 7037.08 364.39 o 3 0 0 21.02 24.10 4.23 o 4 0 0 2410.23 2527.76 93.86 o 5 0 0 170.97 169.47 12.03 o 6 0 0 472.89 515.62 34.54 o 7 0 0 33.52 35.35 11.45 o 8 0 0 117.77 137.81 19.60 o 1 1 0 7446.50 8182.09 312.44 o 2 1 0 206.97 219.51 13.87 o 3 1 0 3297.14 3558.81 178.44 o 4 1 0 30.64 37.14 7.16 o 5 1 0 1023.96 1086.73 61.84 o 6 1 0 16.45 11.01 7.52 o 7 1 0 211.09 213.07 20.13 o 8 1 0 11.18 9.13 10.29 o 0 2 0 3266.05 3666.64 209.22 o 1 2 0 50.53 59.70 4.84 o 2 2 0 4493.54 4664.56 179.05 o 3 2 0 67.58 73.38 7.96 o 4 2 0 1435.46 1544.28 84.48 o 5 2 0 90.55 82.78 11.28 o 6 2 0 714.37 685.20 43.22 o 7 2 0 42.70 42.33 10.74 o 1 3 0 3928.37 4452.35 179.80 o 2 3 0 79.86 99.24 10.11 o 3 3 0 1204.52 1248.88 69.17 o 4 3 0 13.10 11.99 5.37 o 5 3 0 543.10 524.13 33.92 o 6 3 0 19.59 27.83 8.68 o 7 3 0 207.54 194.54 18.08 o 0 4 0 2070.84 2282.63 133.07 o 3 4 0 189.79 185.15 15.39 o 4 4 0 571.40 543.01 33.29 o 5 4 0 42.95 38.03 9.31 o 6 4 0 160.48 160.72 16.91 o 4 5 0 2.24 3.04 6.26 o 5 5 0 311.94 273.47 21.66 o -2 -7 1 6.97 5.46 16.02 o -1 -7 1 101.25 125.01 22.73 o 0 -7 1 3.97 13.20 15.26 o 1 -7 1 126.01 147.48 18.85 o 2 -7 1 13.39 17.50 13.89 o -4 -6 1 199.55 203.61 17.00 o -3 -6 1 77.20 75.35 20.31 o -2 -6 1 195.57 225.52 19.09 o -1 -6 1 49.28 31.96 18.39 o 0 -6 1 274.25 267.80 20.54 o 1 -6 1 29.01 18.70 20.58 o 2 -6 1 319.29 315.36 23.40 o 3 -6 1 49.68 64.03 15.37 o 4 -6 1 115.42 141.35 19.71 o -6 -5 1 0.48 39.46 22.28 o -5 -5 1 146.88 151.91 14.92 o -4 -5 1 15.44 16.64 14.59 o -3 -5 1 392.53 376.18 23.82 o -2 -5 1 61.91 81.36 15.75 o -1 -5 1 696.79 806.90 55.30 o 0 -5 1 149.09 171.19 21.48 o 1 -5 1 842.15 842.07 56.11 o 2 -5 1 84.54 132.71 21.83 o 3 -5 1 461.17 461.51 34.32 o 4 -5 1 43.84 71.03 20.31 o 5 -5 1 91.56 123.37 27.56 o -6 -4 1 178.90 176.05 16.49 o -5 -4 1 28.24 39.87 8.70 o -4 -4 1 759.77 721.16 35.66 o -3 -4 1 269.98 247.30 17.66 o -2 -4 1 1174.53 1399.95 59.57 o -1 -4 1 304.41 368.42 31.14 o 0 -4 1 1078.91 1299.98 79.29 o 1 -4 1 170.35 205.73 22.55 o 3 -4 1 487.65 453.70 36.96 o 4 -4 1 281.26 259.57 19.93 o 5 -4 1 48.41 63.80 19.42 o 6 -4 1 115.78 133.26 17.71 o -7 -3 1 127.97 137.36 23.09 o -6 -3 1 6.96 25.36 9.69 o -5 -3 1 571.56 554.55 22.71 o -4 -3 1 104.14 99.82 12.16 o -3 -3 1 1790.63 1706.13 140.72 o -2 -3 1 305.28 350.72 19.21 o -1 -3 1 2146.12 2676.47 146.04 o 2 -3 1 277.09 322.15 25.86 o 3 -3 1 1628.39 1470.90 89.76 o 4 -3 1 277.36 264.88 25.59 o 5 -3 1 605.32 572.46 32.53 o 6 -3 1 126.02 151.58 27.20 o 7 -3 1 90.40 113.56 22.55 o -7 -2 1 12.72 17.65 9.37 o -6 -2 1 384.01 376.81 17.71 o -5 -2 1 14.62 15.34 5.75 o -4 -2 1 1595.68 1567.28 65.84 o -3 -2 1 23.64 13.09 6.80 o -1 -2 1 158.73 226.31 19.78 o 2 -2 1 4914.69 4787.37 261.84 o 3 -2 1 639.87 584.80 39.11 o 4 -2 1 1289.82 1320.99 86.04 o 5 -2 1 360.79 340.66 20.68 o 6 -2 1 237.65 260.55 16.73 o 7 -2 1 85.30 96.84 13.90 o -8 -1 1 16.84 43.49 14.32 o -7 -1 1 244.47 270.42 17.38 o -6 -1 1 0.37 0.73 5.99 o -5 -1 1 1556.86 1586.76 61.88 o -4 -1 1 105.02 110.41 9.35 o -3 -1 1 4001.18 4337.02 168.67 o -2 -1 1 644.48 663.58 43.54 o -1 -1 1 4774.89 5888.15 322.51 o 3 -1 1 2591.91 2553.69 139.24 o 4 -1 1 848.85 868.65 52.62 o 5 -1 1 430.21 460.95 32.75 o 6 -1 1 135.38 128.76 12.56 o 7 -1 1 228.01 236.25 23.80 o -8 0 1 130.94 143.98 17.90 o -7 0 1 1.60 10.47 8.95 o -6 0 1 783.24 789.81 47.88 o -5 0 1 81.80 89.19 8.99 o -4 0 1 3023.16 3372.73 123.88 o -3 0 1 419.14 445.04 20.76 o -2 0 1 7528.75 7991.56 298.39 o -1 0 1 735.08 762.34 30.26 o 1 0 1 68.20 74.36 7.79 o 2 0 1 3124.17 3296.43 172.71 o 3 0 1 581.50 622.47 36.87 o 4 0 1 1878.84 1963.64 73.95 o 5 0 1 328.19 319.02 23.80 o 6 0 1 575.47 598.40 39.55 o 7 0 1 66.88 69.98 15.12 o 8 0 1 105.10 140.85 20.58 o -8 1 1 16.45 22.64 11.45 o -7 1 1 238.17 228.37 20.58 o -6 1 1 0.16 2.06 5.73 o -5 1 1 1560.31 1587.32 86.98 o -4 1 1 107.71 105.95 10.47 o -3 1 1 4068.25 4377.25 226.76 o -2 1 1 632.74 666.68 36.33 o -1 1 1 4819.56 5402.24 291.37 o 2 1 1 1760.10 1829.38 105.15 o 3 1 1 2471.27 2620.97 100.96 o 4 1 1 858.32 895.50 50.74 o 5 1 1 420.40 476.79 30.96 o 6 1 1 122.66 123.85 15.48 o 7 1 1 232.31 251.46 22.10 o -7 2 1 12.61 15.93 8.23 o -6 2 1 419.88 418.17 27.03 o -5 2 1 19.13 23.36 6.89 o -4 2 1 1624.65 1671.08 86.62 o -3 2 1 31.60 35.71 5.64 o -2 2 1 2979.88 3218.67 167.88 o -1 2 1 203.76 226.22 14.85 o 1 2 1 628.12 693.08 37.85 o 2 2 1 4775.02 5084.39 191.27 o 3 2 1 610.88 620.53 31.14 o 4 2 1 1298.68 1338.10 73.38 o 5 2 1 374.81 369.31 24.79 o 6 2 1 227.97 208.77 19.87 o 7 2 1 91.42 86.44 14.50 o -7 3 1 124.26 122.96 15.03 o -5 3 1 579.55 557.24 34.72 o -4 3 1 92.72 101.75 10.83 o -3 3 1 1777.50 1798.33 93.60 o -2 3 1 286.79 300.32 20.76 o -1 3 1 2071.69 2253.10 141.39 o 1 3 1 2328.62 2594.94 149.98 o 2 3 1 259.88 275.31 13.92 o 3 3 1 1651.90 1620.55 62.79 o 5 3 1 606.21 559.03 35.71 o 6 3 1 131.48 107.47 13.87 o -6 4 1 176.93 142.91 15.66 o -5 4 1 29.39 30.96 7.96 o -4 4 1 753.64 727.89 42.86 o -3 4 1 258.33 246.09 17.90 o -1 4 1 290.27 321.62 23.45 o 0 4 1 1092.28 1207.45 74.90 o 1 4 1 172.59 191.14 16.38 o 3 4 1 510.87 524.39 30.78 o 4 4 1 267.43 242.06 19.24 o 5 4 1 56.62 59.78 11.63 o 6 4 1 113.32 115.71 14.68 o -5 5 1 153.37 139.42 14.68 o -1 5 1 696.69 752.14 48.95 o 0 5 1 152.49 143.18 14.50 o 4 5 1 46.95 48.41 9.84 o 5 5 1 92.12 86.89 12.80 o -2 -7 2 49.77 85.46 21.66 o -1 -7 2 58.32 97.99 21.83 o 0 -7 2 52.19 11.01 21.48 o 1 -7 2 60.59 34.94 14.68 o 2 -7 2 68.57 95.04 24.70 o -4 -6 2 115.51 123.25 15.02 o -3 -6 2 27.95 30.66 10.87 o -2 -6 2 351.64 368.10 21.97 o -1 -6 2 153.97 164.92 22.55 o 0 -6 2 240.74 261.57 27.03 o 1 -6 2 160.30 172.89 23.54 o 2 -6 2 108.23 111.77 24.07 o 3 -6 2 125.14 143.47 32.08 o 4 -6 2 42.67 44.88 18.12 o -6 -5 2 32.13 91.90 24.97 o -5 -5 2 104.81 117.16 14.76 o -4 -5 2 127.88 129.64 13.37 o -3 -5 2 226.33 227.92 25.59 o -2 -5 2 176.20 191.30 16.20 o -1 -5 2 502.93 520.55 40.72 o 0 -5 2 304.32 326.09 28.19 o 1 -5 2 102.67 109.44 17.18 o 2 -5 2 14.32 22.01 14.32 o 3 -5 2 326.36 289.22 30.87 o 4 -5 2 235.78 219.27 30.69 o 5 -5 2 49.17 58.13 15.71 o -6 -4 2 169.65 183.23 16.43 o -5 -4 2 111.71 117.61 12.77 o -4 -4 2 426.33 414.84 18.53 o -3 -4 2 147.72 149.60 14.81 o -2 -4 2 827.72 963.39 59.60 o -1 -4 2 463.32 511.60 40.00 o 1 -4 2 709.36 786.05 51.99 o 2 -4 2 614.54 644.40 45.73 o 3 -4 2 282.78 294.14 28.64 o 4 -4 2 403.39 371.64 34.72 o 5 -4 2 232.13 206.76 39.15 o 6 -4 2 70.19 66.81 29.80 o -7 -3 2 140.73 127.43 22.28 o -6 -3 2 157.22 175.17 24.43 o -5 -3 2 234.50 228.89 13.13 o -4 -3 2 60.10 73.17 8.54 o -3 -3 2 1986.63 1910.37 81.52 o -2 -3 2 937.34 1018.46 43.66 o -1 -3 2 1733.72 2011.58 118.57 o 0 -3 2 1789.15 2106.79 121.70 o 2 -3 2 1613.87 1729.07 97.09 o 3 -3 2 588.90 530.84 39.55 o 4 -3 2 442.43 404.66 34.18 o 5 -3 2 240.39 243.26 20.90 o 6 -3 2 221.74 244.12 28.19 o 7 -3 2 10.93 18.97 18.61 o -7 -2 2 34.13 56.58 10.25 o -6 -2 2 318.04 299.87 29.53 o -5 -2 2 158.19 181.99 11.16 o -4 -2 2 1221.12 1181.00 40.35 o -3 -2 2 1302.74 1314.79 43.11 o -2 -2 2 2782.77 3170.79 182.73 o -1 -2 2 3592.43 4411.98 239.47 o 0 -2 2 2470.86 3024.57 167.61 o 3 -2 2 1056.91 969.68 62.91 o 4 -2 2 696.07 676.88 46.18 o 5 -2 2 629.05 592.54 31.00 o 6 -2 2 172.13 200.00 22.64 o 7 -2 2 116.56 133.34 16.41 o -8 -1 2 7.09 9.84 10.56 o -7 -1 2 229.58 238.71 17.32 o -6 -1 2 92.06 110.19 10.83 o -5 -1 2 914.54 985.38 39.67 o -4 -1 2 674.35 630.61 44.03 o -3 -1 2 1994.37 2127.13 66.84 o -1 -1 2 8691.51 8948.70 448.42 o 0 -1 2 6390.84 7614.18 403.59 o 1 -1 2 3752.26 3625.56 205.37 o 3 -1 2 2303.04 2302.59 129.76 o 4 -1 2 1402.68 1404.50 79.73 o 5 -1 2 773.37 795.81 51.19 o 6 -1 2 447.59 442.57 23.12 o 7 -1 2 100.79 114.10 17.90 o -8 0 2 80.23 74.01 13.60 o -7 0 2 144.32 158.39 16.91 o -6 0 2 227.13 251.01 15.01 o -5 0 2 296.23 312.69 15.98 o -4 0 2 600.17 595.43 38.12 o -3 0 2 129.24 111.32 8.41 o -2 0 2 3512.54 3663.76 132.99 o -1 0 2 4792.65 3850.80 193.92 o 0 0 2 2045.68 1568.08 82.86 o 1 0 2 3479.10 2019.90 106.76 o 2 0 2 4018.52 4243.47 222.11 o 3 0 2 1546.52 1703.38 92.89 o 4 0 2 1447.39 1563.52 87.07 o 5 0 2 583.52 606.45 39.20 o 6 0 2 153.42 166.36 18.17 o 7 0 2 100.70 99.87 17.63 o -8 1 2 5.55 16.73 9.84 o -7 1 2 233.99 231.77 19.69 o -6 1 2 107.33 114.81 12.26 o -5 1 2 891.30 925.21 54.41 o -3 1 2 1942.33 2116.28 111.86 o 0 1 2 6184.18 6503.37 400.10 o 1 1 2 3871.99 4075.33 150.68 o 2 1 2 2123.15 2155.65 123.76 o 3 1 2 2315.54 2459.65 128.41 o 4 1 2 1306.40 1370.40 77.05 o 5 1 2 826.32 834.64 49.40 o 6 1 2 459.93 446.90 31.68 o 7 1 2 95.20 102.10 16.64 o -8 2 2 165.12 157.85 17.90 o -7 2 2 35.95 47.43 10.56 o -6 2 2 293.51 290.21 21.75 o -5 2 2 141.22 150.34 14.23 o -4 2 2 1212.80 1250.67 65.86 o -3 2 2 1292.11 1315.46 70.78 o -2 2 2 2821.39 3099.38 163.58 o -1 2 2 3628.59 3884.00 235.98 o 0 2 2 2554.21 2756.02 165.28 o 1 2 2 2117.12 2332.39 122.06 o 3 2 2 1093.59 1114.67 43.39 o 4 2 2 713.68 718.94 41.61 o 5 2 2 652.89 652.27 38.75 o 6 2 2 169.75 186.58 18.26 o 7 2 2 109.73 110.07 16.56 o -7 3 2 136.96 125.10 14.77 o -6 3 2 146.19 154.54 15.48 o -5 3 2 233.18 227.92 17.72 o -4 3 2 84.84 85.46 9.75 o -3 3 2 1930.95 1997.98 103.89 o -1 3 2 1804.38 1955.02 114.81 o 0 3 2 1867.88 1996.90 118.93 o 1 3 2 1835.60 2029.13 79.78 o 2 3 2 1629.15 1676.81 100.05 o 3 3 2 569.92 565.80 24.50 o 4 3 2 452.36 450.21 28.10 o 5 3 2 234.73 223.18 18.97 o 6 3 2 208.60 198.48 18.88 o -6 4 2 180.27 153.92 15.75 o -5 4 2 110.04 93.16 11.63 o -4 4 2 435.77 396.61 26.58 o -2 4 2 829.43 896.21 56.29 o -1 4 2 503.18 570.12 34.99 o 1 4 2 725.73 798.94 49.75 o 2 4 2 631.29 674.76 28.89 o 3 4 2 286.93 299.25 15.42 o 4 4 2 416.50 386.76 26.22 o 5 4 2 227.90 207.25 18.61 o 6 4 2 70.31 69.98 12.80 o -2 5 2 172.78 171.81 15.48 o -1 5 2 495.83 522.78 34.90 o 0 5 2 304.92 265.15 21.83 o 1 5 2 106.30 112.49 12.62 o 2 5 2 16.65 20.40 7.96 o 4 5 2 230.53 220.14 18.70 o 5 5 2 51.25 36.96 10.11 o -2 -7 3 44.50 95.84 22.82 o -1 -7 3 40.86 56.56 20.31 o 1 -7 3 10.07 10.56 17.54 o -4 -6 3 17.01 28.26 12.49 o -3 -6 3 77.57 99.72 14.31 o -2 -6 3 43.58 67.69 13.04 o -1 -6 3 157.44 190.07 24.88 o 0 -6 3 56.73 58.43 15.75 o 1 -6 3 203.13 210.56 25.15 o 2 -6 3 61.75 93.42 22.10 o 3 -6 3 146.67 183.81 31.68 o 4 -6 3 30.74 75.53 28.01 o -6 -5 3 57.64 115.44 26.13 o -5 -5 3 54.11 77.99 14.31 o -4 -5 3 127.23 150.88 22.64 o -3 -5 3 211.45 221.74 16.36 o -2 -5 3 387.34 403.28 22.55 o -1 -5 3 136.53 142.72 13.14 o 0 -5 3 471.73 501.40 37.23 o 1 -5 3 249.63 264.74 17.99 o 2 -5 3 1100.99 1093.17 70.69 o 3 -5 3 6.34 22.73 16.47 o 4 -5 3 245.23 242.60 31.95 o 5 -5 3 23.17 25.91 15.94 o -6 -4 3 117.36 117.32 19.96 o -5 -4 3 127.50 135.66 14.34 o -4 -4 3 165.41 163.00 14.41 o -3 -4 3 368.35 367.11 20.95 o -2 -4 3 414.69 415.96 22.55 o -1 -4 3 868.25 903.76 39.38 o 0 -4 3 763.71 813.17 55.48 o 2 -4 3 158.87 147.56 21.92 o 3 -4 3 622.18 567.17 43.04 o 4 -4 3 108.39 118.30 23.27 o 5 -4 3 327.50 292.22 56.96 o 6 -4 3 31.49 48.84 15.92 o -7 -3 3 84.01 100.76 20.67 o -6 -3 3 180.42 197.89 18.70 o -4 -3 3 1144.32 1112.33 50.83 o -3 -3 3 178.18 208.00 28.23 o -2 -3 3 1534.14 1610.94 64.61 o -1 -3 3 676.33 745.77 32.09 o 0 -3 3 2046.16 2320.75 133.07 o 3 -3 3 336.75 338.35 29.71 o 4 -3 3 810.57 792.14 53.24 o 5 -3 3 47.80 39.49 29.17 o 6 -3 3 242.96 244.75 29.98 o -8 -2 3 40.64 22.82 20.31 o -7 -2 3 123.47 137.72 20.31 o -6 -2 3 187.67 195.30 12.18 o -5 -2 3 854.44 874.80 35.06 o -4 -2 3 465.65 455.59 24.60 o -3 -2 3 1620.63 1620.31 66.09 o -2 -2 3 1013.69 1093.12 44.67 o -1 -2 3 2069.15 2186.39 105.51 o 0 -2 3 1172.69 1329.15 79.55 o 2 -2 3 305.57 287.70 25.68 o 4 -2 3 165.02 170.20 21.48 o 5 -2 3 492.17 466.96 27.16 o 6 -2 3 41.40 51.37 17.36 o 7 -2 3 147.74 154.45 23.45 o -7 -1 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