#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207297.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_2207297_Fobs loop_ _publ_author_name 'Cho, Hyeon Mo' 'Moore, Jeffrey S.' 'Wilson, Scott R.' _publ_section_title ; N,N'-Bis(3-iodophenyl)ethylenediimine ; _journal_coeditor_code LH6520 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3773 _journal_page_last o3774 _journal_volume 61 _journal_year 2005 _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 98.829 _cell_angle_gamma 90.000 _cell_length_a 16.2623 _cell_length_b 4.7074 _cell_length_c 18.7078 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file lh6520Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' g21da in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.14 _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 2 0 0 18851.98 18252.54 804.14 o 4 0 0 8215.06 8257.09 179.81 o 6 0 0 122398.95 115302.81 3701.17 o 8 0 0 62290.48 61121.94 974.51 o 10 0 0 0.66 6.40 8.33 o 12 0 0 29494.05 30412.97 498.77 o 14 0 0 23519.33 24896.35 504.06 o 16 0 0 458.89 528.86 31.92 o 18 0 0 4582.47 4491.18 169.84 o 20 0 0 7004.81 7025.05 253.09 o 1 1 0 416.96 393.99 13.60 o 3 1 0 779.17 694.62 14.98 o 5 1 0 821.55 822.06 14.21 o 7 1 0 714.75 736.50 13.64 o 9 1 0 188.62 113.57 6.80 o 11 1 0 961.61 947.42 20.70 o 13 1 0 61.50 54.54 8.42 o 15 1 0 1752.92 1682.54 38.96 o 17 1 0 171.50 180.05 17.51 o 19 1 0 62.93 61.79 23.35 o 21 1 0 285.95 250.93 32.14 o 0 2 0 78496.38 76601.18 2065.12 o 2 2 0 25688.02 25695.50 386.40 o 4 2 0 3492.22 3237.18 47.75 o 6 2 0 53322.11 53363.47 613.12 o 8 2 0 22025.23 22280.78 259.25 o 10 2 0 2029.38 1996.45 33.02 o 12 2 0 16983.77 16958.97 200.59 o 14 2 0 17458.83 17802.33 321.65 o 16 2 0 1337.39 1306.47 40.07 o 18 2 0 3158.94 2893.33 87.04 o 20 2 0 4923.05 5071.64 136.44 o 1 3 0 3501.72 3746.71 64.69 o 3 3 0 8178.58 8185.20 126.16 o 5 3 0 512.29 459.44 15.82 o 7 3 0 1812.03 1781.98 34.18 o 9 3 0 6885.41 6933.68 100.72 o 11 3 0 1562.31 1537.22 40.04 o 13 3 0 816.71 826.47 29.00 o 15 3 0 2998.33 3237.43 93.34 o 17 3 0 803.06 767.43 43.63 o 0 4 0 12513.88 12650.68 271.71 o 2 4 0 4281.42 4289.20 77.33 o 4 4 0 1537.88 1534.91 69.80 o 6 4 0 9068.75 9240.75 148.36 o 8 4 0 4182.79 4438.34 82.51 o 10 4 0 137.39 135.92 16.05 o 12 4 0 4337.02 4375.74 94.34 o 14 4 0 2980.67 2928.11 128.05 o 16 4 0 748.09 809.05 73.92 o 1 5 0 613.39 595.39 25.25 o 3 5 0 2319.06 2334.98 58.03 o 5 5 0 258.01 268.38 19.20 o 7 5 0 98.04 109.66 17.65 o 9 5 0 2135.35 2184.83 91.93 o 11 5 0 863.70 765.12 38.27 o 0 6 0 1042.53 952.75 84.28 o 2 6 0 3.96 -4.72 20.10 o 4 6 0 0.21 -10.73 21.43 o 6 6 0 355.89 411.45 28.39 o -21 1 1 6866.22 7383.34 186.23 o -19 1 1 1032.18 950.19 45.41 o -17 1 1 1831.10 2007.58 68.82 o -15 1 1 22089.78 23620.66 340.97 o -13 1 1 15974.66 16268.38 238.85 o -11 1 1 432.15 387.36 13.72 o -9 1 1 58883.64 58760.91 607.99 o -7 1 1 68157.84 69532.86 902.39 o -5 1 1 4040.65 4023.49 62.99 o -3 1 1 50230.94 49409.47 640.95 o -1 1 1 114125.47 121895.96 1371.64 o 1 1 1 44773.89 46128.28 680.28 o 3 1 1 7225.96 6703.49 86.96 o 5 1 1 103824.57 104289.44 1285.17 o 7 1 1 17268.98 17298.60 205.53 o 9 1 1 672.31 522.99 12.91 o 11 1 1 32267.43 31639.39 335.39 o 13 1 1 11818.85 12152.02 162.63 o 15 1 1 743.84 754.17 28.17 o 17 1 1 10264.38 10034.37 230.26 o 19 1 1 7066.51 7302.06 180.52 o -20 2 1 186.17 137.23 29.02 o -18 2 1 1081.87 1124.36 39.53 o -16 2 1 1573.85 1616.86 46.65 o -14 2 1 228.35 226.85 24.03 o -12 2 1 6.15 14.53 7.79 o -10 2 1 7286.93 7265.69 93.31 o -8 2 1 83.25 60.89 6.29 o -6 2 1 258.07 213.56 8.48 o -4 2 1 2805.17 2656.54 36.29 o -2 2 1 1343.03 1345.10 22.42 o 0 2 1 1656.35 1502.93 28.62 o 2 2 1 4125.58 4201.23 64.68 o 4 2 1 4381.44 4751.31 60.27 o 6 2 1 4961.58 5222.93 66.87 o 8 2 1 2064.88 2018.67 52.83 o 10 2 1 1808.84 1767.70 33.49 o 12 2 1 148.11 124.61 8.97 o 14 2 1 2174.93 2188.74 53.14 o 16 2 1 204.75 248.70 19.03 o 18 2 1 12.96 8.48 23.41 o 20 2 1 509.93 500.64 42.61 o -17 3 1 1804.55 1875.86 68.41 o -15 3 1 7565.93 7737.05 245.14 o -13 3 1 4265.92 4339.94 94.13 o -11 3 1 145.10 143.81 18.61 o -9 3 1 18032.71 18275.92 239.54 o -7 3 1 19550.10 19907.97 257.59 o -5 3 1 7.38 12.37 6.95 o -3 3 1 9528.11 9445.25 143.48 o -1 3 1 35169.43 36788.93 680.15 o 1 3 1 7528.93 7728.08 119.92 o 3 3 1 5931.22 5873.78 83.51 o 5 3 1 30932.45 30958.43 390.57 o 7 3 1 9465.24 9924.66 136.29 o 9 3 1 420.27 397.82 16.61 o 11 3 1 10150.97 10454.21 146.59 o 13 3 1 9030.88 9210.81 119.46 o 15 3 1 120.79 77.03 21.95 o 17 3 1 2975.96 3206.50 94.66 o -16 4 1 2096.07 1994.93 106.87 o -14 4 1 501.18 488.33 55.89 o -12 4 1 1733.97 1654.56 43.84 o -10 4 1 1979.28 2006.95 47.46 o -8 4 1 632.28 617.94 24.21 o -6 4 1 1470.62 1368.24 35.64 o -4 4 1 3062.51 3280.67 63.89 o -2 4 1 132.84 115.70 11.06 o 0 4 1 1442.86 1365.36 34.33 o 2 4 1 4591.13 4886.55 93.68 o 4 4 1 412.69 382.27 23.55 o 6 4 1 1003.55 962.29 29.93 o 8 4 1 4579.89 4418.25 82.01 o 10 4 1 287.91 261.02 20.81 o 12 4 1 211.71 206.58 20.56 o 14 4 1 993.39 899.41 66.78 o 16 4 1 822.43 699.73 65.72 o -13 5 1 589.96 559.49 62.36 o -11 5 1 443.92 467.00 35.18 o -9 5 1 2661.76 2854.74 75.72 o -7 5 1 1106.96 1156.56 37.22 o -5 5 1 10.88 1.02 15.75 o -3 5 1 2930.74 2787.03 60.79 o -1 5 1 3113.69 3091.80 64.02 o 1 5 1 114.06 114.83 14.60 o 3 5 1 728.52 746.40 33.13 o 5 5 1 4466.14 4716.22 90.31 o 7 5 1 1352.46 1395.57 41.09 o 9 5 1 48.80 22.71 18.51 o 11 5 1 1529.98 1556.38 50.96 o -6 6 1 626.91 584.30 33.74 o -4 6 1 617.27 660.34 32.42 o -2 6 1 177.35 163.04 21.59 o 0 6 1 144.99 112.14 20.45 o 2 6 1 1589.87 1591.39 46.18 o 4 6 1 126.18 136.63 22.19 o 6 6 1 287.32 344.30 29.71 o -20 0 2 794.74 697.77 62.26 o -18 0 2 6488.39 7087.83 169.76 o -16 0 2 21285.67 21779.19 449.93 o -14 0 2 6289.53 6289.75 146.27 o -12 0 2 4076.80 4070.67 99.73 o -10 0 2 44444.29 42924.64 689.93 o -8 0 2 28418.17 27395.02 503.74 o -6 0 2 8512.83 9515.52 159.27 o -4 0 2 135803.25 122420.15 2360.65 o -2 0 2 15524.82 17155.92 338.73 o 0 0 2 9570.90 9664.65 286.16 o 2 0 2 23392.83 22703.44 459.95 o 4 0 2 94105.69 86941.04 1380.36 o 6 0 2 14765.33 14452.57 237.87 o 8 0 2 15322.18 14560.61 242.48 o 10 0 2 52790.58 52950.65 849.05 o 12 0 2 17760.97 18711.88 313.14 o 14 0 2 1184.12 1008.29 58.61 o 16 0 2 17834.81 18251.64 551.20 o 18 0 2 7927.31 8701.04 292.48 o 20 0 2 454.32 538.18 56.92 o -21 1 2 74.86 57.24 26.84 o -19 1 2 223.18 252.52 22.30 o -17 1 2 178.43 183.52 16.03 o -15 1 2 271.50 227.92 19.03 o -13 1 2 350.05 280.37 22.33 o -11 1 2 1138.52 1193.64 24.20 o -9 1 2 6.67 -1.29 4.64 o -7 1 2 2270.28 2297.17 32.74 o -5 1 2 1473.10 1486.02 21.87 o -3 1 2 122.48 74.09 4.70 o -1 1 2 5244.04 5209.92 67.94 o 1 1 2 12174.24 12634.18 159.94 o 3 1 2 7207.70 7448.60 88.39 o 5 1 2 73.08 54.48 6.21 o 7 1 2 2650.91 2614.77 36.85 o 9 1 2 57.79 63.58 8.37 o 11 1 2 2797.22 2815.55 42.48 o 13 1 2 100.37 77.18 10.62 o 15 1 2 52.51 39.58 13.30 o 17 1 2 345.03 299.76 26.13 o 19 1 2 85.26 107.16 25.65 o -20 2 2 292.62 299.68 30.87 o -18 2 2 2493.81 2624.30 95.29 o -16 2 2 14355.67 15232.41 231.44 o -14 2 2 3524.42 3631.54 68.60 o -12 2 2 758.02 737.79 23.42 o -10 2 2 35967.49 35535.37 408.84 o -8 2 2 25113.82 25284.94 292.43 o -6 2 2 5.62 5.18 4.71 o -4 2 2 52350.99 52797.58 595.45 o -2 2 2 55479.36 52812.83 804.74 o 0 2 2 1122.85 1027.52 19.72 o 2 2 2 37580.62 38950.22 482.69 o 4 2 2 36347.34 34369.88 476.18 o 6 2 2 12386.10 12408.90 147.73 o 8 2 2 11171.94 10854.29 132.08 o 10 2 2 31614.05 33544.30 381.28 o 12 2 2 6245.54 6221.43 83.55 o 14 2 2 442.68 426.49 17.48 o 16 2 2 7343.18 7363.85 175.90 o 18 2 2 5838.31 6087.92 259.89 o -19 3 2 684.19 702.82 173.93 o -17 3 2 754.80 801.95 108.23 o -15 3 2 0.72 13.24 22.91 o -13 3 2 949.03 934.28 36.42 o -11 3 2 368.60 337.48 17.26 o -9 3 2 15.77 27.02 9.08 o -7 3 2 2347.51 2348.83 40.84 o -5 3 2 2894.15 2860.05 49.30 o -3 3 2 176.16 164.00 11.22 o -1 3 2 2947.58 2942.09 53.42 o 1 3 2 3731.71 3663.19 63.88 o 3 3 2 876.58 843.18 20.36 o 5 3 2 1667.49 1633.36 31.88 o 7 3 2 4121.01 4004.10 62.79 o 9 3 2 522.79 541.75 18.94 o 11 3 2 1109.05 1168.50 31.76 o 13 3 2 1656.30 1666.29 36.91 o 15 3 2 222.44 214.27 24.40 o 17 3 2 910.32 906.82 72.31 o -16 4 2 4051.74 4033.82 164.32 o -14 4 2 166.91 149.75 46.58 o -12 4 2 1121.08 1084.27 55.83 o -10 4 2 6083.11 6309.19 110.40 o -8 4 2 3832.21 3747.90 72.07 o -6 4 2 317.88 277.30 18.05 o -4 4 2 8451.58 8578.46 138.31 o -2 4 2 9222.33 9286.92 146.32 o 0 4 2 737.03 730.08 35.00 o 2 4 2 4014.71 3865.88 71.39 o 4 4 2 10175.56 10372.85 162.72 o 6 4 2 5431.25 5230.08 92.65 o 8 4 2 577.59 546.91 24.97 o 10 4 2 6587.20 6283.60 154.08 o 12 4 2 4171.18 4190.17 93.23 o 14 4 2 12.54 36.12 33.35 o 16 4 2 1897.49 1861.16 100.13 o -13 5 2 537.79 453.69 54.73 o -11 5 2 1091.25 1137.50 51.18 o -9 5 2 22.54 9.67 18.85 o -7 5 2 1453.83 1445.27 42.17 o -5 5 2 2129.58 2201.01 55.49 o -3 5 2 5.82 3.10 14.37 o -1 5 2 2843.18 2804.08 91.02 o 1 5 2 1092.03 1076.69 38.45 o 3 5 2 428.29 422.15 22.91 o 5 5 2 2044.96 2105.32 51.88 o 7 5 2 1628.66 1693.76 46.69 o 9 5 2 56.75 62.24 20.39 o 11 5 2 582.97 614.29 36.06 o -6 6 2 5.98 18.01 23.06 o -4 6 2 2082.84 2116.69 68.74 o -2 6 2 705.61 717.81 32.39 o 0 6 2 144.66 146.29 19.96 o 2 6 2 465.08 407.20 24.45 o 4 6 2 1525.14 1492.31 61.97 o -21 1 3 74.89 21.22 28.44 o -19 1 3 4956.97 5172.65 110.39 o -17 1 3 15640.67 15518.79 235.72 o -15 1 3 3273.65 3073.85 78.78 o -13 1 3 8533.71 8623.08 135.55 o -11 1 3 40644.52 39969.22 499.99 o -9 1 3 17559.04 17522.53 187.25 o -7 1 3 6648.65 6692.81 82.42 o -5 1 3 74097.84 71115.33 799.18 o -3 1 3 69171.32 70284.47 788.53 o -1 1 3 163.00 150.88 6.28 o 1 1 3 180744.25 173798.27 3799.49 o 3 1 3 63593.04 64494.50 821.16 o 5 1 3 11345.88 11946.21 128.79 o 7 1 3 41069.34 41310.29 429.75 o 9 1 3 48417.90 50603.13 693.61 o 11 1 3 21699.18 21405.77 251.18 o 13 1 3 5496.26 5328.76 92.92 o 15 1 3 18135.10 18565.71 393.85 o 17 1 3 7070.23 7188.03 174.40 o 19 1 3 6.94 33.06 25.62 o -20 2 3 448.00 435.93 29.34 o -18 2 3 95.61 77.44 19.44 o -16 2 3 4.68 3.03 14.04 o -14 2 3 4163.46 4330.33 78.84 o -12 2 3 202.97 192.45 13.40 o -10 2 3 391.95 371.91 17.28 o -8 2 3 3929.38 3795.75 51.96 o -6 2 3 4547.14 4776.03 61.71 o -4 2 3 23.66 25.83 4.10 o -2 2 3 7746.77 7851.23 94.24 o 0 2 3 5930.10 6091.95 107.89 o 2 2 3 11.88 11.63 4.89 o 4 2 3 1882.87 1675.02 25.70 o 6 2 3 2751.11 2777.02 39.92 o 8 2 3 0.07 3.14 6.45 o 10 2 3 1759.70 1715.59 27.92 o 12 2 3 1690.20 1732.62 32.48 o 14 2 3 0.84 -6.67 11.03 o 16 2 3 1052.25 1092.21 78.69 o 18 2 3 1158.64 1209.57 90.94 o -19 3 3 2863.79 3252.52 143.05 o -17 3 3 4500.68 4989.08 131.80 o -15 3 3 1132.06 1179.98 70.41 o -13 3 3 4988.00 5094.92 108.27 o -11 3 3 17618.15 17863.37 236.74 o -9 3 3 1796.47 1670.26 33.70 o -7 3 3 124.92 105.63 8.74 o -5 3 3 32226.97 34233.78 517.50 o -3 3 3 15623.89 16223.40 236.13 o -1 3 3 1.86 0.05 7.51 o 1 3 3 19834.54 20380.30 261.77 o 3 3 3 24178.15 24419.42 311.16 o 5 3 3 2123.19 2136.34 38.59 o 7 3 3 5235.36 5291.06 79.49 o 9 3 3 16793.14 16714.45 221.21 o 11 3 3 5652.69 5526.44 84.95 o 13 3 3 557.24 476.36 32.59 o 15 3 3 5402.30 5411.26 180.30 o 17 3 3 4883.76 5148.58 199.51 o -16 4 3 305.94 283.88 44.91 o -14 4 3 1184.04 1365.87 71.76 o -12 4 3 1577.56 1541.62 62.64 o -10 4 3 191.93 158.16 16.29 o -8 4 3 4257.97 4364.21 81.05 o -6 4 3 2747.58 2873.90 58.25 o -4 4 3 57.63 36.27 10.90 o -2 4 3 4071.71 4089.41 77.49 o 0 4 3 5886.58 5907.32 155.74 o 2 4 3 18.41 26.29 10.51 o 4 4 3 3708.21 3922.94 111.79 o 6 4 3 1800.79 1875.53 44.46 o 8 4 3 264.22 211.92 16.75 o 10 4 3 2245.29 2227.24 59.31 o 12 4 3 2469.39 2484.46 136.21 o 14 4 3 21.47 6.33 27.12 o -13 5 3 733.68 656.71 60.46 o -11 5 3 1953.45 2108.77 82.25 o -9 5 3 857.13 857.39 33.70 o -7 5 3 383.72 362.25 23.03 o -5 5 3 2798.06 2895.30 118.17 o -3 5 3 2476.52 2575.12 57.68 o -1 5 3 515.49 492.40 24.07 o 1 5 3 2634.35 2688.44 59.27 o 3 5 3 2635.98 2758.22 60.53 o 5 5 3 836.24 763.96 36.57 o 7 5 3 226.70 240.49 34.14 o 9 5 3 1637.28 1725.63 53.04 o 11 5 3 1383.09 1376.68 64.42 o -6 6 3 577.16 634.34 37.63 o -4 6 3 1.04 10.06 21.90 o -2 6 3 1171.54 1198.94 40.76 o 0 6 3 544.08 540.29 29.09 o 2 6 3 0.19 3.36 23.19 o 4 6 3 540.46 542.06 41.90 o -20 0 4 6481.69 7453.83 187.95 o -18 0 4 9340.37 9846.15 226.58 o -16 0 4 2327.95 1859.58 61.48 o -14 0 4 11837.68 13031.89 279.90 o -12 0 4 42025.28 40155.10 1279.79 o -10 0 4 19536.17 20530.07 415.89 o -8 0 4 36594.94 36483.06 587.41 o -6 0 4 96719.27 93298.69 1951.17 o -4 0 4 65628.76 67911.45 1315.13 o -2 0 4 4754.24 4538.79 79.70 o 0 0 4 158289.47 145119.94 4486.30 o 2 0 4 127466.03 118527.77 2372.24 o 4 0 4 2060.62 2031.27 40.17 o 6 0 4 44315.51 40826.89 770.19 o 8 0 4 54341.78 55051.89 881.37 o 10 0 4 8615.49 8988.89 157.79 o 12 0 4 6767.28 6223.14 233.82 o 14 0 4 11120.46 11596.82 258.70 o 16 0 4 11278.28 12199.22 386.11 o 18 0 4 1345.82 1368.58 79.98 o 20 0 4 3238.38 3071.80 137.79 o -21 1 4 35.21 34.42 24.23 o -19 1 4 220.92 197.78 18.41 o -17 1 4 466.98 440.59 22.55 o -15 1 4 179.66 178.27 22.21 o -13 1 4 418.39 387.67 17.37 o -11 1 4 0.98 10.83 10.39 o -9 1 4 801.00 676.27 13.52 o -7 1 4 1653.74 1754.71 26.22 o -5 1 4 1903.82 1921.13 27.25 o -3 1 4 2191.60 2073.90 28.43 o -1 1 4 179.42 182.21 9.65 o 1 1 4 12967.08 14254.29 165.86 o 3 1 4 1679.11 1758.19 24.98 o 5 1 4 3953.79 4230.37 50.22 o 7 1 4 829.47 866.77 17.11 o 9 1 4 4.60 19.14 5.61 o 11 1 4 2676.04 2736.35 46.86 o 13 1 4 24.37 22.32 12.15 o 15 1 4 819.08 748.59 28.89 o 17 1 4 472.44 451.17 33.92 o 19 1 4 29.02 41.79 61.23 o -20 2 4 5234.04 6007.19 127.61 o -18 2 4 4659.44 4689.93 92.05 o -16 2 4 525.23 447.62 22.70 o -14 2 4 9458.61 9628.76 153.35 o -12 2 4 18133.85 18070.37 266.75 o -10 2 4 6831.12 6836.43 88.11 o -8 2 4 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