#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180894 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103448.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_2103448_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Howie, R. Alan' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, Solange M. S. V.' 'Wardell, James L.' _publ_section_title ; Nine isomeric nitrobenzylidene-iodoanilines: interplay of C---H···O hydrogen bonds, iodo···nitro interactions and aromatic \p···\p stacking interactions ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 864 _journal_page_last 876 _journal_volume 58 _journal_year 2002 _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 7.1179 _cell_length_b 12.3905 _cell_length_c 13.6983 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file na0138VIsup7.hkl _cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' 952' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.81 _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, y+1/2, -z+1/2' 'x+1/2, -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 4 0 0 166.62 331.07 18.41 o 4 1 0 12474.60 11385.50 447.18 o 0 2 0 13945.57 11876.24 368.43 o 2 2 0 22046.77 19682.08 419.41 o 3 2 0 3144.24 3133.75 79.05 o 4 2 0 6626.40 5811.31 3021.11 o 5 2 0 1383.74 1438.66 50.62 o 1 3 0 15974.54 14522.86 304.28 o 2 3 0 2359.75 2129.64 47.54 o 3 3 0 6338.74 6283.02 164.34 o 4 3 0 3702.95 3531.54 94.06 o 5 3 0 7.35 0.00 17.81 o 6 3 0 3602.66 3961.89 208.06 o 0 4 0 21810.25 19298.29 565.19 o 1 4 0 2275.23 2163.44 47.68 o 2 4 0 4866.74 4384.76 90.25 o 3 4 0 4275.12 4140.29 85.82 o 4 4 0 1639.50 1607.25 44.80 o 5 4 0 3070.57 3099.88 95.58 o 6 4 0 1306.87 886.10 555.27 o 7 4 0 1911.73 2067.42 195.00 o 1 5 0 20151.10 18825.15 396.71 o 2 5 0 741.21 685.22 20.19 o 3 5 0 7385.25 6972.82 149.98 o 4 5 0 859.31 896.35 31.26 o 5 5 0 1768.61 1781.77 59.42 o 6 5 0 1370.11 1470.61 59.62 o 7 5 0 27.31 16.55 33.10 o 0 6 0 4055.91 3897.12 112.30 o 1 6 0 194.79 229.28 11.83 o 2 6 0 3263.30 3316.24 66.98 o 3 6 0 1524.12 1305.14 51.86 o 4 6 0 1398.29 1400.74 44.02 o 5 6 0 5544.69 5391.72 191.09 o 6 6 0 104.13 114.39 11.33 o 7 6 0 2177.31 2308.60 181.80 o 1 7 0 3023.84 2647.09 61.16 o 2 7 0 45.17 41.26 9.17 o 3 7 0 10261.76 10415.47 226.40 o 4 7 0 14.23 11.78 11.14 o 5 7 0 3036.61 2959.24 111.05 o 6 7 0 126.83 141.26 13.73 o 7 7 0 70.04 65.73 16.43 o 8 7 0 79.00 78.44 31.39 o 0 8 0 67.70 111.23 25.88 o 1 8 0 130.25 129.09 18.25 o 2 8 0 110.31 113.24 11.44 o 3 8 0 1468.06 1468.33 41.81 o 4 8 0 35.87 37.47 12.64 o 5 8 0 3011.52 3313.22 151.68 o 6 8 0 69.10 41.47 13.54 o 7 8 0 2482.20 2434.46 146.85 o 1 9 0 9914.05 10199.26 232.91 o 2 9 0 1.82 -4.46 8.92 o 3 9 0 3765.71 3901.87 122.24 o 4 9 0 53.62 64.67 17.24 o 5 9 0 869.07 867.86 51.17 o 6 9 0 332.61 237.24 34.67 o 0 10 0 1345.29 1238.03 79.71 o 1 10 0 258.98 223.70 20.82 o 2 10 0 997.94 951.80 38.76 o 3 10 0 1347.33 1334.82 49.28 o 4 10 0 334.05 296.66 31.93 o 5 10 0 1381.76 1324.47 138.45 o 6 10 0 55.68 112.79 32.22 o 1 11 0 5016.53 5137.06 157.36 o 2 11 0 778.29 797.08 38.08 o 3 11 0 2082.84 2217.49 94.98 o 4 11 0 1089.06 1155.40 73.48 o 5 11 0 470.02 466.00 50.84 o 6 11 0 401.87 396.20 63.41 o 0 12 0 1256.06 1292.12 94.21 o 1 12 0 177.97 184.34 29.53 o 2 12 0 1525.03 1677.33 84.26 o 3 12 0 1122.89 981.57 54.01 o 4 12 0 882.74 842.95 96.30 o 5 12 0 1021.21 973.17 127.66 o 6 12 0 33.55 46.70 31.15 o 1 13 0 778.42 867.76 70.82 o 2 13 0 66.99 57.93 35.11 o 3 13 0 640.89 581.41 56.83 o 4 13 0 634.38 657.13 159.19 o 5 13 0 96.02 78.22 46.94 o 0 14 0 1318.93 1636.40 180.04 o 1 14 0 4.24 41.96 48.95 o 2 14 0 1640.14 1861.46 160.25 o 3 14 0 21.40 45.63 38.32 o 4 14 0 1093.88 1111.24 140.89 o 1 15 0 100.86 77.68 40.99 o 2 15 0 343.80 317.43 63.36 o 3 15 0 22.54 37.90 62.35 o 0 16 0 1153.44 1215.41 218.16 o 2 0 1 95.19 171.22 19.03 o 4 0 1 15516.84 15607.71 752.79 o 5 0 1 535.26 589.10 35.76 o -5 1 1 597.18 538.11 35.92 o -4 1 1 11714.74 11891.09 587.29 o -3 1 1 4837.76 4700.95 350.30 o -2 1 1 47439.12 43515.27 2109.70 o -1 1 1 5505.81 4712.06 298.06 o 1 1 1 5303.28 5010.64 161.44 o 2 1 1 44389.26 42149.02 1931.18 o 3 1 1 4478.18 4722.27 144.14 o 4 1 1 11597.89 9734.43 5521.12 o 5 1 1 519.36 476.05 26.73 o 6 1 1 372.93 383.22 17.23 o -5 2 1 3628.00 3811.09 128.42 o -3 2 1 2325.29 2216.70 56.99 o -2 2 1 3240.03 3109.46 77.02 o -1 2 1 1357.39 1250.14 34.86 o 0 2 1 17714.34 15411.54 333.28 o 1 2 1 1262.75 1174.00 28.90 o 2 2 1 3672.83 3514.54 76.44 o 3 2 1 2501.70 2392.93 53.80 o 4 2 1 2031.09 2032.51 48.78 o 5 2 1 3622.35 1905.01 1975.09 o 6 2 1 3706.29 3887.32 188.08 o -6 3 1 690.61 681.54 30.03 o -5 3 1 3303.41 3238.35 124.88 o -4 3 1 4828.39 4766.08 125.72 o -3 3 1 2698.14 2519.39 64.69 o -2 3 1 8031.84 7421.35 181.16 o -1 3 1 4115.21 3716.33 78.85 o 0 3 1 10861.00 9881.15 206.82 o 1 3 1 4149.35 3968.99 87.10 o 2 3 1 8219.77 7549.97 161.10 o 3 3 1 2630.72 2546.23 56.26 o 4 3 1 4527.83 4373.87 135.50 o 5 3 1 3135.40 3371.61 119.13 o 7 3 1 1559.13 1621.47 100.52 o -6 4 1 1226.61 728.47 611.65 o -5 4 1 1719.24 1663.71 54.01 o -4 4 1 3901.69 3884.93 110.60 o -3 4 1 6266.13 6344.86 153.51 o -2 4 1 3399.25 3180.12 68.15 o -1 4 1 8908.90 8373.70 176.23 o 0 4 1 5321.65 5131.32 112.09 o 1 4 1 8816.38 8421.20 170.53 o 2 4 1 3477.27 3345.86 70.38 o 3 4 1 5928.09 6058.16 127.81 o 4 4 1 3797.73 3726.12 83.06 o 5 4 1 1611.10 1512.72 59.36 o 6 4 1 1157.54 1186.05 53.78 o 7 4 1 1049.81 1017.55 70.76 o -7 5 1 1392.84 1479.11 82.88 o -6 5 1 550.94 594.24 23.44 o -5 5 1 3302.59 3323.35 103.48 o -4 5 1 1693.09 1709.94 51.85 o -3 5 1 5339.84 5257.04 127.69 o -2 5 1 6922.01 6635.78 136.48 o -1 5 1 816.17 802.85 28.33 o 0 5 1 5618.02 5220.26 111.14 o 1 5 1 1014.21 988.08 28.35 o 2 5 1 6804.07 6612.73 135.23 o 3 5 1 5242.77 5296.37 134.85 o 4 5 1 1745.25 1761.10 43.96 o 5 5 1 3172.27 3231.00 93.06 o 6 5 1 510.23 479.85 28.55 o 7 5 1 1367.09 1421.56 87.37 o 8 5 1 524.84 545.23 48.20 o -7 6 1 449.49 394.62 34.85 o -6 6 1 485.31 451.92 27.77 o -5 6 1 1083.24 1121.60 42.88 o -4 6 1 2223.37 2107.69 64.81 o -3 6 1 3462.24 3392.58 85.14 o -2 6 1 3942.36 3993.43 88.44 o -1 6 1 15816.31 15214.29 304.81 o 0 6 1 4575.78 4488.82 91.21 o 1 6 1 15252.98 14945.52 294.27 o 2 6 1 3827.08 3694.43 82.42 o 3 6 1 3095.24 2953.53 65.95 o 4 6 1 2116.92 2080.52 53.81 o 5 6 1 1073.91 1078.77 40.44 o 6 6 1 476.57 443.53 36.15 o 7 6 1 433.71 422.05 35.04 o -7 7 1 1731.95 1840.35 117.87 o -6 7 1 1094.79 1059.63 53.00 o -5 7 1 1551.11 1532.43 55.74 o -4 7 1 1863.41 1867.79 64.13 o -3 7 1 2018.44 1907.22 51.99 o -2 7 1 1281.38 1292.49 38.43 o -1 7 1 1479.37 1511.14 36.99 o 0 7 1 642.58 588.82 18.54 o 1 7 1 1495.76 1526.53 36.98 o 2 7 1 1297.92 1283.65 36.67 o 3 7 1 2115.34 2083.09 65.48 o 4 7 1 1857.91 1933.07 57.11 o 5 7 1 1479.81 1378.57 55.95 o 6 7 1 1073.24 987.69 64.80 o 7 7 1 1677.87 1656.61 131.64 o 8 7 1 222.78 239.47 47.94 o -7 8 1 8.21 10.79 40.30 o -6 8 1 164.11 165.35 19.10 o -5 8 1 627.71 572.96 31.87 o -4 8 1 918.39 930.94 42.95 o -3 8 1 3362.29 3423.87 82.27 o -2 8 1 2084.71 2103.02 51.53 o -1 8 1 9794.73 9708.79 204.60 o 0 8 1 3072.21 3136.90 70.55 o 1 8 1 10176.44 10249.81 216.36 o 2 8 1 2161.85 2237.00 69.78 o 3 8 1 3616.67 3744.16 93.37 o 4 8 1 939.51 928.91 34.99 o 5 8 1 608.12 563.96 31.95 o 6 8 1 163.81 169.42 19.18 o 8 8 1 3.75 15.77 31.57 o -7 9 1 852.74 825.75 111.21 o -6 9 1 296.30 280.97 34.60 o -5 9 1 2411.44 2427.09 150.36 o -4 9 1 599.85 572.46 35.38 o -3 9 1 2591.39 2686.71 78.40 o -2 9 1 694.86 659.38 27.80 o -1 9 1 478.09 479.53 23.52 o 0 9 1 418.15 409.14 21.19 o 1 9 1 451.43 435.04 21.14 o 2 9 1 685.66 657.77 33.57 o 3 9 1 2582.02 2728.46 84.82 o 4 9 1 581.99 569.33 29.26 o 5 9 1 2452.94 2526.66 125.40 o 6 9 1 279.01 261.86 32.74 o -7 10 1 39.57 46.94 31.31 o -6 10 1 234.59 193.21 32.20 o -5 10 1 583.75 645.77 46.73 o -4 10 1 550.80 482.51 31.73 o -3 10 1 2834.36 3038.76 102.81 o -2 10 1 1689.17 1819.07 60.45 o -1 10 1 4839.71 5071.82 138.23 o 0 10 1 2554.74 2637.93 79.06 o 1 10 1 4835.53 5176.49 141.01 o 2 10 1 1703.93 1875.30 69.28 o 3 10 1 2837.81 2964.90 98.08 o 4 10 1 598.64 600.93 31.07 o 5 10 1 595.71 632.55 51.68 o 6 10 1 250.25 225.47 48.32 o -6 11 1 279.09 301.02 63.39 o -5 11 1 1147.97 1217.85 162.42 o -4 11 1 338.17 391.03 47.05 o -3 11 1 936.05 942.99 53.64 o -2 11 1 1445.23 1395.58 59.37 o -1 11 1 399.21 396.41 29.47 o 0 11 1 2997.07 3098.48 94.60 o 1 11 1 387.42 383.21 29.45 o 2 11 1 1380.04 1300.92 52.25 o 3 11 1 903.93 874.60 51.76 o 4 11 1 351.48 317.48 28.89 o 5 11 1 1138.63 1165.65 85.71 o -6 12 1 457.22 420.34 77.86 o -5 12 1 379.34 414.67 63.81 o -4 12 1 1180.71 1103.83 78.36 o -3 12 1 1283.84 1284.22 72.32 o -2 12 1 886.65 882.77 56.93 o -1 12 1 2251.60 2385.67 101.34 o 0 12 1 8.63 8.54 17.07 o 1 12 1 2195.80 2474.26 121.05 o 2 12 1 965.33 999.90 63.31 o 3 12 1 1255.72 1246.55 72.29 o 4 12 1 1087.04 982.12 75.17 o 5 12 1 393.80 318.73 63.75 o -5 13 1 201.64 218.98 46.94 o -4 13 1 253.98 172.27 55.81 o -3 13 1 397.04 395.40 50.91 o -2 13 1 1075.77 1209.85 81.93 o -1 13 1 1011.80 962.44 76.01 o 0 13 1 2463.84 2613.26 159.33 o 1 13 1 1025.94 931.79 99.37 o 2 13 1 1009.15 1074.15 87.08 o 3 13 1 419.13 398.19 37.69 o 4 13 1 258.39 292.89 50.02 o 5 13 1 182.65 171.86 62.49 o -4 14 1 630.80 735.34 125.18 o -3 14 1 200.15 239.03 63.75 o -2 14 1 568.15 481.54 62.18 o -1 14 1 102.58 142.16 39.15 o 0 14 1 372.61 384.38 46.24 o 1 14 1 101.81 104.77 48.82 o 2 14 1 593.38 585.90 68.59 o 3 14 1 192.08 188.16 38.27 o 4 14 1 663.54 617.43 71.40 o -3 15 1 165.66 186.87 62.29 o -2 15 1 1351.30 1547.16 205.28 o -1 15 1 307.32 254.84 45.05 o 0 15 1 2003.70 2114.01 184.03 o 1 15 1 314.49 268.61 45.02 o 2 15 1 1352.12 1408.06 139.21 o 3 15 1 178.36 148.03 44.07 o 0 16 1 77.56 72.64 41.76 o 0 0 2 729.66 823.06 38.24 o 1 0 2 11007.70 11011.02 250.27 o 2 0 2 2758.29 2843.17 50.46 o 3 0 2 5321.10 5212.67 244.35 o 4 0 2 4430.63 4622.54 202.41 o 5 0 2 2126.54 2241.15 107.05 o 6 0 2 1459.24 1559.83 86.94 o -6 1 2 1867.46 1812.09 87.40 o -5 1 2 3580.95 3505.90 160.63 o -4 1 2 1005.57 1075.84 54.81 o -3 1 2 5407.67 4572.14 1876.14 o -2 1 2 8586.37 8710.85 380.44 o -1 1 2 2232.22 2270.96 73.65 o 0 1 2 974.01 1011.27 32.00 o 1 1 2 2316.25 2408.88 81.24 o 2 1 2 8945.32 9062.96 367.69 o 3 1 2 5327.88 5420.22 158.83 o 4 1 2 1250.20 1317.31 73.35 o 5 1 2 3759.28 3680.96 120.12 o 6 1 2 1636.61 1485.11 103.87 o 7 1 2 2349.94 2496.94 125.46 o -6 2 2 2213.09 2051.78 156.69 o -5 2 2 1219.11 1280.36 66.05 o -4 2 2 1683.90 1549.59 383.82 o -3 2 2 9139.92 8608.33 215.47 o -2 2 2 1865.37 1824.90 50.35 o -1 2 2 32759.51 29323.34 739.17 o 0 2 2 18116.24 15947.13 499.84 o 1 2 2 32788.93 28728.67 862.40 o 2 2 2 2153.31 2109.42 109.55 o 3 2 2 9144.64 9126.69 550.26 o 4 2 2 1484.68 1530.81 49.69 o 5 2 2 1179.25 1233.26 44.00 o 6 2 2 2275.24 1333.61 1191.14 o 7 2 2 39.52 50.28 16.75 o -7 3 2 1254.47 1191.06 100.75 o -6 3 2 1037.92 1072.62 69.31 o -5 3 2 3612.06 2447.87 1353.80 o -4 3 2 3048.19 3070.63 87.32 o -3 3 2 4482.40 4351.05 103.66 o -2 3 2 2755.05 2655.21 65.51 o -1 3 2 2922.84 2861.78 66.16 o 0 3 2 3572.76 3540.01 84.30 o 1 3 2 2848.63 2759.64 72.87 o 2 3 2 2647.31 2538.87 65.53 o 3 3 2 4611.45 4611.28 114.78 o 4 3 2 3183.84 3285.78 110.22 o 5 3 2 3659.15 4043.19 118.80 o 6 3 2 1166.05 1217.54 61.13 o 7 3 2 1220.60 1310.90 64.50 o -7 4 2 470.15 516.74 50.04 o -6 4 2 1647.19 1744.58 93.94 o -5 4 2 1565.28 1515.54 51.13 o -4 4 2 2654.47 2519.26 67.95 o -3 4 2 4748.70 4538.06 116.64 o -2 4 2 2531.26 2487.32 65.12 o -1 4 2 12344.06 11804.28 258.93 o 0 4 2 1381.09 1270.94 30.32 o 1 4 2 12209.73 11476.50 237.89 o 2 4 2 2520.17 2352.76 53.61 o 3 4 2 4836.93 4604.44 93.00 o 4 4 2 2764.83 2774.64 76.83 o 5 4 2 1706.96 1726.44 81.05 o 6 4 2 1620.64 1669.02 69.44 o 7 4 2 429.15 259.32 216.11 o 8 4 2 660.47 691.96 80.54 o -7 5 2 273.99 264.76 33.10 o -6 5 2 1017.40 1024.81 53.97 o -5 5 2 922.75 911.76 40.50 o -4 5 2 2493.47 2471.39 62.37 o -3 5 2 4885.80 4877.12 112.93 o -2 5 2 6233.45 5988.41 139.19 o -1 5 2 6007.10 5904.00 120.01 o 0 5 2 6376.21 5744.51 117.49 o 1 5 2 6248.83 6213.56 129.05 o 2 5 2 6188.81 6144.02 121.55 o 3 5 2 4919.38 5080.77 110.05 o 4 5 2 2586.32 2608.25 73.09 o 5 5 2 866.47 820.29 37.47 o 6 5 2 959.74 981.70 42.16 o 7 5 2 302.88 311.69 41.46 o -7 6 2 603.51 615.47 46.28 o -6 6 2 2362.73 2458.24 107.29 o -5 6 2 1528.52 1618.38 56.16 o -4 6 2 3449.17 3582.57 109.46 o -3 6 2 1862.53 1857.66 52.54 o -2 6 2 1736.83 1640.74 48.95 o -1 6 2 1141.01 1105.44 35.68 o 0 6 2 1357.20 1321.04 31.77 o 1 6 2 1197.88 1125.51 31.67 o 2 6 2 1740.61 1735.11 40.90 o 3 6 2 1993.25 1980.06 45.62 o 4 6 2 3499.66 3568.87 90.43 o 5 6 2 1537.26 1600.80 56.70 o 6 6 2 2490.58 2569.77 168.49 o 7 6 2 633.02 694.13 51.45 o 8 6 2 818.30 914.23 96.59 o -7 7 2 42.76 58.36 11.54 o -6 7 2 273.22 262.63 19.29 o -5 7 2 562.38 594.51 33.36 o -4 7 2 2573.40 2602.38 84.47 o -3 7 2 2234.01 2205.23 58.24 o -2 7 2 9821.12 9732.91 232.62 o -1 7 2 4237.31 4353.99 94.32 o 0 7 2 15297.19 14863.70 298.55 o 1 7 2 4148.33 4258.40 89.64 o 2 7 2 9817.72 9545.32 197.68 o 3 7 2 2262.19 2243.18 56.01 o 4 7 2 2552.65 2601.46 70.01 o 5 7 2 658.13 664.59 32.43 o 6 7 2 247.53 210.58 23.79 o 7 7 2 57.69 81.76 32.70 o 8 7 2 76.08 47.76 15.93 o -7 8 2 276.73 233.71 22.79 o -6 8 2 2005.14 1957.54 101.33 o -5 8 2 1472.58 1461.52 67.18 o -4 8 2 2480.95 2491.94 99.53 o -3 8 2 1107.85 1130.64 47.04 o -2 8 2 889.30 881.57 33.03 o -1 8 2 169.36 161.86 11.49 o 0 8 2 1.92 7.81 10.11 o 1 8 2 140.17 128.58 18.19 o 2 8 2 893.90 889.06 28.66 o 3 8 2 1019.96 1109.26 35.58 o 4 8 2 2501.86 2491.37 67.34 o 5 8 2 1571.39 1554.00 72.37 o 6 8 2 1997.09 1931.37 134.67 o -7 9 2 141.91 190.23 47.56 o -6 9 2 222.86 245.06 34.50 o -5 9 2 408.76 411.89 31.37 o -4 9 2 2055.18 2109.75 86.39 o -3 9 2 1298.64 1280.73 53.33 o -2 9 2 4902.78 4905.15 120.77 o -1 9 2 1923.37 1868.85 52.64 o 0 9 2 6306.48 6102.98 135.69 o 1 9 2 1885.76 1875.45 50.05 o 2 9 2 4919.51 4967.15 119.19 o 3 9 2 1311.06 1336.21 45.59 o 4 9 2 2063.67 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