#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203813.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_2203813_Fobs loop_ _publ_author_name 'Rademeyer, Melanie' _publ_section_title ; Dianilinediiodozinc(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m871 _journal_page_last m872 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.637 _cell_angle_gamma 90.000 _cell_length_a 25.0732 _cell_length_b 5.1470 _cell_length_c 13.2960 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.6731 _[local]_cod_data_source_file tk6156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' anilzni in I 2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 503.58 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 9624.15 9612.89 753.65 o 8 0 0 47380.79 45608.16 1828.29 o 10 0 0 28017.64 30573.32 947.24 o 12 0 0 1626.54 1765.21 62.96 o 14 0 0 13818.96 16268.96 164.18 o 16 0 0 33857.99 39553.47 444.98 o 18 0 0 46472.88 54691.04 1829.80 o 20 0 0 5725.94 7496.12 178.68 o 22 0 0 218.18 224.77 72.98 o 24 0 0 86.53 138.28 103.71 o 26 0 0 970.46 977.87 171.87 o 28 0 0 170.70 280.52 133.35 o 30 0 0 5.73 57.29 110.63 o 32 0 0 464.01 366.45 158.04 o 3 1 0 1703.85 2022.67 53.38 o 5 1 0 12123.72 13865.52 325.60 o 7 1 0 32472.54 35679.77 638.34 o 9 1 0 51474.37 55111.24 1261.16 o 11 1 0 12616.18 12454.67 414.39 o 13 1 0 3546.42 3290.61 147.58 o 15 1 0 78.26 106.01 32.14 o 17 1 0 0.29 69.33 30.54 o 19 1 0 55.48 52.74 34.34 o 21 1 0 26.87 54.68 53.96 o 23 1 0 1208.72 1250.32 93.27 o 25 1 0 1614.62 1959.82 135.66 o 27 1 0 1066.46 1214.58 116.01 o 29 1 0 205.08 253.00 90.18 o 31 1 0 56.07 37.36 51.36 o 0 2 0 18506.71 15894.43 1088.00 o 2 2 0 4501.77 4444.71 126.21 o 4 2 0 1334.54 1319.19 38.35 o 6 2 0 22307.20 22948.69 687.46 o 8 2 0 49920.64 54359.28 824.70 o 10 2 0 32116.91 34951.46 410.50 o 12 2 0 5858.57 5967.48 85.83 o 14 2 0 57.45 46.78 21.91 o 16 2 0 1163.00 1047.84 67.45 o 18 2 0 1218.11 1102.98 72.71 o 20 2 0 16.61 38.89 31.19 o 22 2 0 242.79 200.70 66.88 o 24 2 0 1681.04 1854.33 143.16 o 26 2 0 1490.89 1449.02 165.94 o 28 2 0 587.80 608.45 138.28 o 30 2 0 52.79 81.98 96.80 o 1 3 0 47469.75 43351.07 3246.00 o 3 3 0 14777.70 14743.48 425.83 o 5 3 0 138.96 119.81 16.18 o 7 3 0 10638.40 11155.85 222.69 o 9 3 0 13891.06 15403.51 214.90 o 11 3 0 3839.53 3943.17 85.43 o 13 3 0 168.94 122.67 21.84 o 15 3 0 5741.24 5539.79 118.16 o 17 3 0 9368.86 8104.35 879.59 o 19 3 0 5782.67 5704.62 178.78 o 21 3 0 839.51 734.29 98.85 o 23 3 0 0.00 57.73 46.73 o 25 3 0 471.06 149.63 139.77 o 27 3 0 263.07 350.65 138.28 o 29 3 0 18.17 63.22 99.76 o 0 4 0 499.24 366.77 179.77 o 2 4 0 877.38 811.84 94.24 o 4 4 0 336.32 274.63 31.30 o 6 4 0 782.02 737.17 34.75 o 8 4 0 2057.38 2123.54 95.56 o 10 4 0 2571.17 2607.60 108.09 o 12 4 0 309.95 305.57 34.33 o 14 4 0 68.06 89.48 33.05 o 16 4 0 165.58 277.56 74.78 o 18 4 0 70.91 103.38 37.61 o 20 4 0 67.29 86.23 61.67 o 22 4 0 27.76 34.64 47.95 o 24 4 0 65.81 44.45 67.17 o 26 4 0 62.70 121.49 91.86 o 1 5 0 3734.82 3667.73 272.68 o 3 5 0 488.22 414.82 35.07 o 5 5 0 83.42 61.55 24.08 o 7 5 0 1557.19 1519.41 118.05 o 9 5 0 4084.98 4401.69 283.65 o 11 5 0 651.88 641.92 51.16 o 13 5 0 1.49 39.33 29.29 o 15 5 0 220.92 227.63 62.05 o 17 5 0 911.40 811.66 96.97 o 19 5 0 416.56 372.31 87.80 o 21 5 0 28.31 36.55 50.99 o 23 5 0 27.79 15.80 60.25 o 0 6 0 2640.09 2655.06 154.09 o 2 6 0 1788.16 1613.30 123.47 o 4 6 0 0.09 19.34 29.78 o 6 6 0 1279.46 1570.87 306.20 o 8 6 0 2331.30 3070.92 407.94 o 10 6 0 1880.73 2351.93 296.32 o 12 6 0 523.25 595.52 102.18 o 14 6 0 38.31 86.30 67.63 o 16 6 0 702.45 413.87 114.58 o 18 6 0 409.40 321.02 113.59 o 20 6 0 128.62 159.62 92.78 o 1 7 0 58.02 82.59 67.50 o 3 7 0 76.01 87.74 52.50 o 5 7 0 38.66 19.58 46.03 o 7 7 0 4.22 38.87 47.25 o 9 7 0 16.14 28.64 51.00 o -33 1 1 0.96 110.63 143.22 o -31 1 1 307.06 218.20 73.09 o -29 1 1 541.21 653.12 112.15 o -27 1 1 275.94 291.89 96.41 o -25 1 1 25.10 50.33 53.80 o -23 1 1 5090.08 6117.71 193.41 o -21 1 1 6587.42 7804.13 182.79 o -19 1 1 7768.46 7801.53 550.28 o -17 1 1 1857.12 1816.46 109.78 o -15 1 1 3474.41 3198.35 279.85 o -13 1 1 28928.70 29085.68 2600.73 o -11 1 1 28083.22 28577.35 809.22 o -9 1 1 2085.54 2312.15 57.50 o -7 1 1 6278.00 6713.76 142.93 o -5 1 1 128107.55 119959.70 3294.05 o -3 1 1 67478.90 71331.06 242.49 o 1 1 1 2935.65 3118.45 85.84 o 3 1 1 36402.25 38859.57 2058.98 o 5 1 1 63648.28 67556.79 3242.45 o 7 1 1 34357.94 40519.64 1581.87 o 9 1 1 67.73 61.46 24.45 o 11 1 1 6660.32 6994.09 275.62 o 13 1 1 27248.04 31769.90 1258.88 o 15 1 1 15942.24 17580.22 663.09 o 17 1 1 6091.37 6621.29 293.14 o 19 1 1 1.65 54.89 30.46 o 21 1 1 2080.37 2098.43 116.34 o 23 1 1 1450.34 1899.62 129.45 o 25 1 1 733.54 836.63 111.59 o 27 1 1 15.64 64.06 53.66 o 29 1 1 122.79 146.31 62.63 o 31 1 1 290.97 281.51 130.38 o -30 2 1 464.41 556.10 159.03 o -28 2 1 957.45 886.01 161.99 o -26 2 1 358.52 469.97 100.55 o -24 2 1 2.58 49.97 43.15 o -22 2 1 783.19 747.26 75.84 o -20 2 1 3062.80 3208.20 100.36 o -18 2 1 1590.97 1345.58 138.78 o -16 2 1 1300.02 1114.79 49.33 o -14 2 1 16792.80 16728.18 533.26 o -12 2 1 23711.52 24762.73 634.52 o -10 2 1 40374.13 43437.49 389.23 o -8 2 1 9939.10 10867.17 244.96 o -6 2 1 3188.07 3029.08 91.76 o -4 2 1 22366.97 22045.59 643.66 o -2 2 1 34029.12 33565.55 915.05 o 0 2 1 8553.98 7938.65 212.06 o 2 2 1 12100.68 11526.83 462.57 o 4 2 1 51518.36 54450.91 1504.32 o 6 2 1 40651.70 41928.12 1310.51 o 8 2 1 40325.94 41940.83 1605.23 o 10 2 1 3466.54 3446.15 168.58 o 12 2 1 4302.61 4765.76 181.92 o 14 2 1 5675.80 5981.31 333.04 o 16 2 1 4089.39 3845.11 226.54 o 18 2 1 182.06 159.97 32.67 o 20 2 1 1231.65 1174.03 168.90 o 22 2 1 3360.99 4005.68 448.44 o 24 2 1 1797.48 2037.01 136.89 o 26 2 1 886.27 834.64 157.05 o 28 2 1 24.24 51.36 84.95 o 30 2 1 84.08 87.91 103.71 o -29 3 1 192.66 121.49 98.77 o -27 3 1 145.10 92.85 91.86 o -25 3 1 129.89 179.77 97.79 o -23 3 1 104.03 157.58 78.12 o -21 3 1 195.71 144.73 45.74 o -19 3 1 14.50 66.89 32.19 o -17 3 1 179.39 135.57 30.31 o -15 3 1 2566.80 2418.67 112.57 o -13 3 1 2781.43 2529.46 93.74 o -11 3 1 4110.51 4191.04 123.46 o -9 3 1 3276.62 3216.07 80.13 o -7 3 1 1046.62 945.29 50.94 o -5 3 1 374.86 344.49 25.15 o -3 3 1 1507.94 1580.09 59.00 o -1 3 1 63.09 28.06 12.08 o 1 3 1 1747.10 1571.24 97.22 o 3 3 1 10406.72 10580.50 454.03 o 5 3 1 4695.66 4703.52 164.34 o 7 3 1 4499.99 4475.39 125.99 o 9 3 1 2366.95 2308.82 81.49 o 11 3 1 220.27 239.52 38.87 o 13 3 1 157.67 179.11 41.46 o 15 3 1 361.87 347.16 47.41 o 17 3 1 65.01 57.38 28.49 o 19 3 1 386.51 289.40 57.51 o 21 3 1 942.63 606.02 118.53 o 23 3 1 274.84 138.00 58.03 o 25 3 1 135.57 94.92 66.19 o 27 3 1 70.46 43.72 52.52 o -26 4 1 46.46 62.23 80.01 o -24 4 1 378.29 218.29 117.54 o -22 4 1 2652.28 2372.81 133.32 o -20 4 1 4466.46 4368.02 250.89 o -18 4 1 2930.92 2761.92 127.09 o -16 4 1 397.82 353.02 63.05 o -14 4 1 694.97 638.62 43.29 o -12 4 1 3295.15 3152.14 227.11 o -10 4 1 2978.04 3054.34 122.58 o -8 4 1 223.22 191.00 25.04 o -6 4 1 10792.79 11251.48 433.20 o -4 4 1 34389.72 35355.91 637.08 o -2 4 1 29879.09 29678.28 2335.56 o 0 4 1 11112.40 10938.50 890.48 o 2 4 1 104.57 85.89 17.63 o 4 4 1 2917.23 2795.45 169.40 o 6 4 1 7008.36 7187.24 230.51 o 8 4 1 3018.82 3167.36 124.91 o 10 4 1 171.61 174.62 31.53 o 12 4 1 8120.72 8814.41 317.92 o 14 4 1 11390.88 12213.08 279.12 o 16 4 1 5076.35 4767.95 431.15 o 18 4 1 1070.43 951.49 95.66 o 20 4 1 0.55 29.08 36.32 o 22 4 1 175.88 143.22 83.96 o 24 4 1 353.41 149.15 113.59 o -23 5 1 1.50 27.97 56.72 o -21 5 1 63.09 64.93 57.17 o -19 5 1 2.42 41.08 42.04 o -17 5 1 11.39 37.08 45.05 o -15 5 1 1542.78 1735.35 117.60 o -13 5 1 4637.84 5476.58 170.54 o -11 5 1 4685.13 5971.05 721.05 o -9 5 1 1760.83 1885.71 164.86 o -7 5 1 12.33 26.46 26.61 o -5 5 1 29.67 22.95 26.69 o -3 5 1 1046.59 953.15 84.12 o -1 5 1 215.23 162.94 24.27 o 1 5 1 249.51 168.23 35.43 o 3 5 1 4822.14 5066.67 443.87 o 5 5 1 9127.84 11341.16 2071.30 o 7 5 1 3962.01 4549.61 217.19 o 9 5 1 1140.40 1180.29 56.17 o 11 5 1 2.70 36.05 20.19 o 13 5 1 0.09 28.40 23.75 o 15 5 1 313.72 272.94 62.02 o 17 5 1 37.90 60.54 47.20 o 19 5 1 151.55 73.48 58.60 o 21 5 1 584.47 593.63 140.26 o 23 5 1 601.47 490.91 128.41 o -20 6 1 20.09 57.29 101.74 o -18 6 1 0.48 43.46 78.03 o -16 6 1 9.81 51.02 59.48 o -14 6 1 690.24 691.36 163.47 o -12 6 1 744.04 916.49 130.38 o -10 6 1 716.80 718.31 73.67 o -8 6 1 268.07 234.86 53.89 o -6 6 1 74.07 82.80 37.48 o -4 6 1 13.98 44.86 27.09 o -2 6 1 1.04 23.66 26.81 o 0 6 1 7.45 22.12 29.31 o 2 6 1 297.86 189.66 66.67 o 4 6 1 1831.10 1745.02 131.86 o 6 6 1 986.01 788.88 94.33 o 8 6 1 488.77 442.92 80.69 o 10 6 1 84.36 93.78 55.18 o 12 6 1 22.43 61.66 62.21 o 14 6 1 9.46 65.19 73.09 o 16 6 1 11.92 36.81 43.33 o 18 6 1 34.90 60.32 64.14 o -9 7 1 59.40 73.49 61.45 o -7 7 1 320.37 328.02 83.81 o -5 7 1 1262.15 1470.14 108.09 o -3 7 1 1489.90 1534.58 112.44 o -1 7 1 855.20 921.35 101.51 o 1 7 1 46.93 49.48 44.53 o 3 7 1 128.80 77.98 49.48 o 5 7 1 295.90 278.27 79.09 o 7 7 1 222.71 190.25 72.08 o 9 7 1 10.02 30.62 72.11 o -34 0 2 0.50 41.49 97.79 o -32 0 2 43.31 70.13 113.59 o -30 0 2 80.78 114.58 99.76 o -28 0 2 439.32 512.64 170.88 o -26 0 2 2950.33 3590.45 235.08 o -24 0 2 11424.83 15671.56 432.63 o -22 0 2 7012.80 9068.90 742.29 o -20 0 2 3524.84 3976.42 123.95 o -18 0 2 5.87 61.68 48.16 o -16 0 2 5392.88 6168.16 127.20 o -14 0 2 9497.50 11320.19 810.44 o -12 0 2 6891.64 7765.65 371.89 o -10 0 2 25666.51 28106.29 247.92 o -8 0 2 95491.61 105107.16 1151.71 o -6 0 2 253592.95 235495.20 1695.96 o 4 0 2 28703.43 31004.54 3919.37 o 6 0 2 3677.67 4221.51 619.81 o 8 0 2 33017.91 38233.35 1595.70 o 10 0 2 61355.69 65979.22 1843.63 o 12 0 2 61171.60 61464.78 945.27 o 14 0 2 12313.71 13056.24 215.77 o 16 0 2 1758.61 1705.78 98.21 o 18 0 2 2.25 27.05 35.83 o 20 0 2 5471.11 6202.95 169.40 o 22 0 2 671.84 649.88 82.81 o 24 0 2 20.55 43.46 67.17 o 26 0 2 1285.18 1119.12 162.98 o 28 0 2 1108.88 1209.99 161.00 o 30 0 2 568.22 644.01 169.89 o -33 1 2 468.65 502.79 157.05 o -31 1 2 350.08 382.93 103.62 o -29 1 2 246.79 195.29 78.18 o -27 1 2 35.33 60.63 67.50 o -25 1 2 67.61 94.50 72.72 o -23 1 2 210.11 357.54 78.52 o -21 1 2 3.36 71.56 39.41 o -19 1 2 3791.60 3947.42 166.32 o -17 1 2 9728.26 9325.68 963.37 o -15 1 2 26748.58 26067.60 1940.35 o -13 1 2 14519.79 14634.60 642.71 o -11 1 2 4335.31 4184.33 94.85 o -9 1 2 614.61 708.03 37.85 o -7 1 2 82.78 87.12 31.00 o -5 1 2 9961.32 9820.52 503.41 o -3 1 2 1134.00 1281.78 56.74 o -1 1 2 61824.52 53663.45 3259.56 o 1 1 2 50491.13 47872.66 2126.56 o 3 1 2 68941.48 66699.80 3174.59 o 5 1 2 20270.45 21627.22 1371.44 o 7 1 2 3899.86 4521.35 313.08 o 9 1 2 418.36 471.45 36.41 o 11 1 2 1283.04 1409.51 69.71 o 13 1 2 683.03 814.61 80.43 o 15 1 2 176.53 161.11 26.86 o 17 1 2 6757.78 7543.46 378.31 o 19 1 2 3800.13 4125.06 319.50 o 21 1 2 2150.08 2326.52 126.79 o 23 1 2 883.69 837.41 95.56 o 25 1 2 145.50 112.48 55.67 o 27 1 2 25.60 30.62 57.29 o 29 1 2 35.86 52.35 72.11 o -32 2 2 223.53 281.51 175.82 o -30 2 2 341.99 295.34 146.19 o -28 2 2 48.58 118.20 102.73 o -26 2 2 37.27 34.24 47.48 o -24 2 2 161.13 56.85 39.46 o -22 2 2 563.70 499.64 77.17 o -20 2 2 664.10 664.33 78.91 o -18 2 2 3328.33 3340.77 106.34 o -16 2 2 12956.43 12831.14 687.04 o -14 2 2 14972.11 15173.02 377.09 o -12 2 2 9666.85 9844.06 184.79 o -10 2 2 1350.02 1420.31 40.80 o -8 2 2 374.37 347.18 22.30 o -6 2 2 6671.33 6763.31 284.84 o -4 2 2 5502.40 6045.31 175.19 o -2 2 2 10335.79 10870.05 151.79 o 0 2 2 18234.27 18132.09 431.24 o 2 2 2 46455.25 46113.36 1436.59 o 4 2 2 29322.40 29789.51 1052.59 o 6 2 2 9361.13 9754.95 484.28 o 8 2 2 731.88 744.67 30.48 o 10 2 2 1435.72 1404.01 61.48 o 12 2 2 2956.41 3096.40 95.38 o 14 2 2 223.81 156.63 36.14 o 16 2 2 1714.22 1542.29 82.12 o 18 2 2 3233.06 3146.64 321.21 o 20 2 2 3134.51 3618.46 627.71 o 22 2 2 1528.37 1684.63 144.01 o 24 2 2 239.12 169.11 71.47 o 26 2 2 17.77 67.26 66.25 o 28 2 2 33.96 53.34 77.04 o -29 3 2 5.78 97.79 100.75 o -27 3 2 487.79 613.39 152.11 o -25 3 2 2718.10 2804.92 141.45 o -23 3 2 4015.65 4061.55 186.19 o -21 3 2 2486.74 2242.05 175.32 o -19 3 2 33.99 29.27 25.78 o -17 3 2 2885.69 2434.80 175.52 o -15 3 2 11765.30 10232.24 1354.14 o -13 3 2 8608.02 9348.49 130.43 o -11 3 2 1148.04 1152.76 45.70 o -9 3 2 17755.60 17002.05 1216.26 o -7 3 2 47909.07 50094.54 1741.28 o -5 3 2 54538.46 56138.66 900.12 o -3 3 2 13509.61 14520.54 221.38 o -1 3 2 454.31 399.31 26.64 o 1 3 2 24146.22 23345.18 1032.08 o 3 3 2 30599.74 28662.44 1485.96 o 5 3 2 7880.73 7947.74 284.18 o 7 3 2 3105.64 3141.97 58.47 o 9 3 2 16887.60 17316.99 544.04 o 11 3 2 22912.56 25483.31 2242.68 o 13 3 2 13606.44 13895.71 762.03 o 15 3 2 1315.55 1167.55 86.60 o 17 3 2 387.38 292.92 40.93 o 19 3 2 2332.77 1525.40 648.95 o 21 3 2 1311.14 1065.07 373.37 o 23 3 2 55.33 32.93 41.44 o 25 3 2 152.07 46.28 41.28 o 27 3 2 566.49 464.52 91.13 o 29 3 2 347.75 38.52 92.85 o -28 4 2 28.39 65.19 64.20 o -26 4 2 16.41 59.26 79.02 o -24 4 2 5.29 78.64 51.95 o -22 4 2 19.30 57.29 52.38 o -20 4 2 10.09 41.50 46.41 o -18 4 2 411.61 380.78 59.96 o -16 4 2 852.41 775.59 84.69 o -14 4 2 620.81 663.21 67.01 o -12 4 2 355.60 340.30 43.29 o -10 4 2 627.13 531.50 33.35 o -8 4 2 804.79 762.51 47.77 o -6 4 2 319.73 304.35 43.18 o -4 4 2 117.67 108.05 23.14 o -2 4 2 22.74 6.52 13.25 o 0 4 2 1514.79 1330.10 58.93 o 2 4 2 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