#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202889.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_2202889_Fobs loop_ _publ_author_name 'Thorn, Adrienne A.' 'Willett, Roger D.' 'Twamley, Brendan' _publ_section_title ; N-Methylethylenediammonium tetraiodocadmium(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m790 _journal_page_last m791 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.554 _cell_angle_gamma 90.000 _cell_length_a 8.4114 _cell_length_b 10.8911 _cell_length_c 15.2446 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file su6030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt443a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 508.34 _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+1/2' '-x, -y, -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 1 0 0 18010.48 15001.04 552.15 o 2 0 0 43228.09 38530.30 1401.83 o 3 0 0 204126.19 195521.02 6924.01 o 4 0 0 119098.28 124762.35 4468.30 o 5 0 0 53966.55 59015.31 2185.18 o 6 0 0 12.23 58.02 81.32 o 7 0 0 129274.59 139303.64 5561.71 o 8 0 0 41952.11 47486.35 1835.19 o 9 0 0 692.82 1030.77 160.05 o 1 1 0 56948.90 63599.61 1256.52 o 2 1 0 729.00 842.93 36.30 o 3 1 0 62012.38 58012.21 1486.04 o 4 1 0 150078.80 146691.42 3699.94 o 5 1 0 5908.11 6079.30 224.21 o 6 1 0 910.82 1052.93 77.99 o 7 1 0 1354.81 1538.85 124.51 o 8 1 0 55562.08 61127.18 1636.08 o 9 1 0 1165.92 1227.43 122.96 o 0 2 0 69369.37 73465.11 1747.03 o 1 2 0 126.47 219.41 24.57 o 2 2 0 1976.83 2049.57 54.00 o 3 2 0 6322.68 6416.32 140.20 o 4 2 0 35888.76 35277.36 617.32 o 5 2 0 980.65 1058.19 61.55 o 6 2 0 7286.14 7265.39 298.77 o 7 2 0 26969.06 29017.40 824.89 o 8 2 0 722.70 970.47 105.24 o 9 2 0 9005.54 10078.00 367.87 o 1 3 0 206609.33 204441.98 3628.08 o 2 3 0 51573.74 54063.36 918.50 o 3 3 0 42882.67 44914.04 833.29 o 4 3 0 43740.34 43967.52 823.06 o 5 3 0 15500.84 14847.03 285.21 o 6 3 0 64581.11 62734.73 1331.74 o 7 3 0 3016.51 3189.93 176.87 o 8 3 0 17209.10 18659.19 577.57 o 9 3 0 9763.04 10729.12 385.92 o 0 4 0 22152.70 23386.28 573.61 o 1 4 0 2496.31 2466.60 51.73 o 2 4 0 212728.06 212050.06 3767.82 o 3 4 0 54511.34 55834.43 956.34 o 4 4 0 4917.83 4919.84 122.37 o 5 4 0 107515.51 104465.96 2047.13 o 6 4 0 2052.24 2037.85 77.88 o 7 4 0 8536.26 8106.65 414.55 o 8 4 0 774.68 891.08 102.83 o 9 4 0 23123.61 24653.04 745.82 o 1 5 0 19136.72 19306.79 315.61 o 2 5 0 28141.10 27750.49 611.30 o 3 5 0 2122.75 2314.43 114.26 o 4 5 0 23091.30 23192.54 422.50 o 5 5 0 11958.46 11637.28 254.02 o 6 5 0 55487.81 54374.34 1031.06 o 7 5 0 6134.72 5976.04 346.01 o 8 5 0 42.40 172.56 78.40 o 9 5 0 5751.23 6505.10 276.14 o 0 6 0 21816.76 21711.34 546.21 o 1 6 0 2347.00 2516.76 57.82 o 2 6 0 81931.25 83490.68 1506.48 o 3 6 0 1210.09 1399.27 52.30 o 4 6 0 162.92 204.41 27.47 o 5 6 0 21336.54 20948.79 393.73 o 6 6 0 3286.57 3206.91 109.71 o 7 6 0 142.99 188.52 45.96 o 8 6 0 4316.58 4538.95 295.38 o 1 7 0 50173.66 50319.45 800.72 o 2 7 0 28341.75 28611.84 546.40 o 3 7 0 25287.52 24686.89 561.40 o 4 7 0 11120.37 10692.64 274.83 o 5 7 0 202.38 325.96 35.75 o 6 7 0 48158.68 47388.23 848.66 o 7 7 0 13.50 82.84 41.14 o 8 7 0 358.24 544.24 88.49 o 0 8 0 15201.44 15318.99 407.29 o 1 8 0 16223.67 15785.07 272.20 o 2 8 0 12219.15 11997.94 235.22 o 3 8 0 390.57 452.44 35.47 o 4 8 0 276.89 339.91 35.04 o 5 8 0 10582.89 10217.90 234.51 o 6 8 0 1681.36 1742.59 82.53 o 7 8 0 6998.00 6964.58 226.53 o 1 9 0 7492.20 7185.39 166.45 o 2 9 0 11771.60 11945.27 255.60 o 3 9 0 4713.82 4518.90 123.69 o 4 9 0 644.09 671.38 50.53 o 5 9 0 910.58 1007.80 64.90 o 6 9 0 6909.37 6679.59 193.36 o 7 9 0 7241.36 7495.19 267.37 o 0 10 0 35281.96 35319.91 1241.24 o 1 10 0 1524.84 1618.82 88.42 o 2 10 0 6514.81 6337.41 191.32 o 3 10 0 338.80 357.66 49.73 o 4 10 0 3835.18 3853.49 152.83 o 5 10 0 961.41 1056.28 85.24 o 6 10 0 1450.10 1564.18 117.87 o 1 11 0 4106.14 4168.47 171.81 o 2 11 0 143.01 228.34 54.19 o 3 11 0 1842.32 2021.24 129.36 o 4 11 0 29516.25 28869.03 753.53 o 5 11 0 219.71 358.08 73.78 o 0 12 0 776.54 1159.98 145.54 o 1 12 0 5361.04 5307.52 229.25 o 2 12 0 11218.09 11446.95 359.16 o 3 12 0 225.10 345.38 113.60 o -9 1 1 7765.42 8490.49 323.55 o -8 1 1 2219.98 2857.86 176.06 o -7 1 1 522.76 628.51 73.25 o -6 1 1 3233.26 3362.90 133.00 o -5 1 1 28856.26 29331.90 1155.94 o -4 1 1 3713.51 3649.71 133.15 o -3 1 1 12670.51 12735.40 276.67 o -2 1 1 147169.55 154174.56 3230.12 o -1 1 1 175.47 262.80 28.70 o 0 1 1 269.41 345.80 13.66 o 1 1 1 9289.30 9374.71 466.96 o 2 1 1 16733.70 16993.86 353.38 o 3 1 1 8687.24 8637.62 196.13 o 4 1 1 1.85 82.01 26.11 o 5 1 1 28786.58 27917.75 1037.42 o 6 1 1 30090.10 30700.32 738.81 o 7 1 1 884.78 897.16 79.09 o 8 1 1 1221.39 1189.34 116.58 o 9 1 1 590.29 857.23 108.42 o -9 2 1 74.44 86.75 60.43 o -8 2 1 15660.42 16996.25 533.98 o -7 2 1 201.02 264.39 50.89 o -6 2 1 19688.04 19490.65 438.82 o -5 2 1 9018.32 8764.53 246.57 o -4 2 1 28015.39 27370.62 486.17 o -3 2 1 1499.73 1523.46 46.18 o -2 2 1 7893.79 8304.48 154.19 o -1 2 1 63.29 220.25 19.27 o 0 2 1 10722.33 12012.66 187.84 o 1 2 1 3524.43 3598.22 71.47 o 2 2 1 114577.23 118912.75 2121.89 o 3 2 1 1400.73 1547.08 47.36 o 4 2 1 37562.90 37230.35 769.16 o 5 2 1 2927.43 3056.30 103.13 o 6 2 1 18474.71 18387.41 488.30 o 7 2 1 11049.73 11539.98 329.03 o 8 2 1 193.00 344.60 74.02 o 9 2 1 16267.91 17895.05 569.74 o -9 3 1 10307.19 11007.97 418.93 o -8 3 1 5250.93 5391.95 234.41 o -7 3 1 23478.45 23383.28 591.50 o -6 3 1 21488.85 19918.70 500.60 o -5 3 1 1257.82 1364.88 58.63 o -4 3 1 57299.31 57491.71 988.72 o -3 3 1 11968.54 12124.10 226.10 o -2 3 1 47768.59 49120.03 966.58 o -1 3 1 299.78 368.49 23.86 o 0 3 1 174360.38 181542.75 3271.84 o 1 3 1 444.43 537.24 21.72 o 2 3 1 3640.61 3794.08 86.36 o 3 3 1 39657.65 40753.64 702.55 o 4 3 1 637.86 738.92 39.11 o 5 3 1 7859.27 7586.17 193.78 o 6 3 1 4142.17 4122.94 218.45 o 7 3 1 4387.21 4501.00 170.79 o 8 3 1 14422.20 14940.88 484.40 o 9 3 1 1263.74 1353.87 131.62 o -9 4 1 3813.35 4048.95 220.67 o -8 4 1 1733.83 1827.60 143.68 o -7 4 1 52.50 124.53 46.30 o -6 4 1 32226.90 31265.10 612.66 o -5 4 1 8283.03 7920.72 170.29 o -4 4 1 2.45 159.55 62.33 o -3 4 1 10253.91 10457.67 215.61 o -2 4 1 1060.49 1105.30 37.09 o -1 4 1 37999.11 38507.38 657.97 o 0 4 1 1678.17 1790.03 44.23 o 1 4 1 9670.30 10168.18 186.80 o 2 4 1 117788.77 120056.95 2017.77 o 3 4 1 1439.16 1590.65 54.14 o 4 4 1 272.13 363.04 39.02 o 5 4 1 19186.59 17535.50 432.74 o 6 4 1 27407.25 26199.83 728.57 o 7 4 1 242.58 310.21 65.43 o 8 4 1 1220.50 1313.65 123.66 o 9 4 1 27830.15 29859.33 1237.50 o -9 5 1 3022.59 3326.10 203.43 o -8 5 1 3261.23 3342.13 352.62 o -7 5 1 2409.87 2461.56 202.96 o -6 5 1 5822.25 5543.26 138.64 o -5 5 1 21278.83 20500.56 383.47 o -4 5 1 3984.69 4123.82 108.66 o -3 5 1 1775.11 1943.97 61.64 o -2 5 1 54122.33 55931.31 1014.39 o -1 5 1 204.99 301.78 19.58 o 0 5 1 11663.07 12075.61 220.84 o 1 5 1 60619.27 61917.80 1053.02 o 2 5 1 6829.09 6847.50 137.99 o 3 5 1 32294.30 33289.70 584.40 o 4 5 1 8361.25 8073.74 170.17 o 5 5 1 18537.15 17827.59 341.27 o 6 5 1 13134.36 12594.22 297.03 o 7 5 1 3109.96 2940.55 203.24 o 8 5 1 12070.10 12808.30 667.32 o -8 6 1 1603.42 1649.48 139.80 o -7 6 1 14016.28 13515.42 306.79 o -6 6 1 16224.05 15654.91 312.68 o -5 6 1 293.23 304.10 42.72 o -4 6 1 1295.48 1318.89 56.64 o -3 6 1 813.18 789.10 39.80 o -2 6 1 6119.47 6026.43 126.46 o -1 6 1 1076.70 1133.71 39.20 o 0 6 1 13566.63 13545.78 249.79 o 1 6 1 17879.44 18962.30 341.23 o 2 6 1 7830.19 7859.10 158.50 o 3 6 1 1517.60 1499.56 55.80 o 4 6 1 3992.64 3936.86 107.23 o 5 6 1 1853.37 2002.10 75.88 o 6 6 1 8.45 73.89 39.12 o 7 6 1 410.66 494.73 78.14 o 8 6 1 15.22 90.21 63.04 o -8 7 1 687.05 776.17 104.81 o -7 7 1 2766.99 2983.15 118.27 o -6 7 1 156.50 299.23 38.52 o -5 7 1 2037.57 2065.39 78.76 o -4 7 1 34711.30 34965.41 664.32 o -3 7 1 10375.38 10205.75 237.05 o -2 7 1 23281.25 21902.39 513.19 o -1 7 1 254.81 289.44 21.15 o 0 7 1 27025.12 27112.24 480.61 o 1 7 1 4274.99 4369.40 99.93 o 2 7 1 3215.25 3053.47 79.69 o 3 7 1 13154.33 12803.99 250.08 o 4 7 1 4573.81 4500.64 114.23 o 5 7 1 2596.12 2556.29 92.43 o 6 7 1 3175.68 3284.31 107.00 o 7 7 1 9049.54 9270.63 475.98 o 8 7 1 13390.34 13482.73 789.35 o -7 8 1 983.00 1116.81 79.13 o -6 8 1 333.74 369.86 47.52 o -5 8 1 1135.30 1203.47 67.11 o -4 8 1 22452.20 22210.59 442.28 o -3 8 1 33968.78 34033.30 608.09 o -2 8 1 183.64 268.84 28.10 o -1 8 1 31506.05 31690.95 518.09 o 0 8 1 62763.49 63684.78 1094.35 o 1 8 1 3644.08 3710.77 97.52 o 2 8 1 810.66 863.14 66.84 o 3 8 1 192.91 250.69 31.68 o 4 8 1 107738.57 108193.16 2282.67 o 5 8 1 6007.28 5668.56 151.71 o 6 8 1 9.68 54.84 32.96 o 7 8 1 51234.50 50603.52 1327.52 o -7 9 1 8353.85 8774.31 399.60 o -6 9 1 449.00 496.34 61.57 o -5 9 1 2679.04 2944.77 115.05 o -4 9 1 37340.71 37105.46 831.25 o -3 9 1 327.31 438.96 43.26 o -2 9 1 3864.20 4012.86 139.06 o -1 9 1 18396.56 18175.82 353.47 o 0 9 1 29249.57 29126.49 559.48 o 1 9 1 4648.69 4435.71 127.04 o 2 9 1 4926.22 4880.98 188.05 o 3 9 1 30288.11 30364.84 709.29 o 4 9 1 2883.24 3103.59 103.56 o 5 9 1 938.36 1048.35 67.23 o 6 9 1 2302.33 2648.78 110.42 o -6 10 1 5320.74 5133.90 205.52 o -5 10 1 5795.12 5532.42 186.22 o -4 10 1 7672.97 7660.87 227.18 o -3 10 1 25.08 35.26 32.39 o -2 10 1 3518.17 3587.67 139.43 o -1 10 1 5822.86 6068.36 185.17 o 0 10 1 5110.23 4972.82 160.07 o 1 10 1 304.14 380.35 50.70 o 2 10 1 1032.85 1238.45 94.67 o 3 10 1 10240.76 9883.41 320.15 o 4 10 1 2132.22 2280.57 114.21 o 5 10 1 2464.00 2535.82 124.01 o 6 10 1 1744.24 1688.41 121.96 o -5 11 1 1817.06 2044.06 138.68 o -4 11 1 2028.19 2097.82 135.22 o -3 11 1 3060.31 2966.25 155.94 o -2 11 1 7274.30 7202.11 313.58 o -1 11 1 22465.58 21760.05 589.93 o 0 11 1 172.19 241.41 50.65 o 1 11 1 796.34 977.53 112.48 o 2 11 1 935.35 998.30 91.94 o 3 11 1 7222.08 7282.54 274.22 o 4 11 1 0.70 28.97 50.02 o 5 11 1 8937.45 8454.87 287.47 o -3 12 1 6070.72 6141.19 244.20 o -2 12 1 1901.44 1867.23 131.84 o -1 12 1 7277.92 7153.78 253.80 o 0 12 1 3670.07 3809.96 182.21 o 1 12 1 12782.94 12824.05 389.60 o 2 12 1 55397.08 55027.39 1349.78 o 3 12 1 8573.02 8674.06 296.40 o -9 0 2 182.63 345.93 104.71 o -8 0 2 783.15 823.62 136.09 o -7 0 2 57139.30 63706.68 2382.72 o -6 0 2 57282.64 58985.02 2199.93 o -5 0 2 52878.34 50352.30 1875.30 o -4 0 2 141060.30 129515.51 4626.01 o -3 0 2 23884.92 24078.17 905.47 o -2 0 2 2463.88 2857.42 141.07 o -1 0 2 110.10 209.48 55.99 o 0 0 2 81169.45 85278.38 3004.69 o 1 0 2 9.66 138.16 30.30 o 2 0 2 22465.01 24393.23 698.77 o 3 0 2 72712.55 73538.30 2642.45 o 4 0 2 34387.34 32860.58 1242.83 o 5 0 2 558.16 612.25 101.72 o 6 0 2 6518.62 6443.72 344.76 o 7 0 2 2.46 20.23 67.75 o 8 0 2 15236.76 15181.18 694.56 o 9 0 2 1831.81 1829.33 213.67 o -9 1 2 9784.57 11005.49 390.18 o -8 1 2 15211.27 16711.67 525.49 o -7 1 2 444.62 636.27 83.20 o -6 1 2 9.62 303.30 195.63 o -5 1 2 15757.69 15222.72 384.49 o -4 1 2 7053.26 6855.58 188.45 o -3 1 2 25.44 136.79 33.78 o -2 1 2 136297.30 138838.67 2320.12 o -1 1 2 4660.03 4692.00 85.50 o 0 1 2 17605.33 19227.45 295.89 o 1 1 2 18624.57 18597.15 644.15 o 2 1 2 129397.32 134094.05 2641.72 o 3 1 2 2786.57 2951.02 81.06 o 4 1 2 14159.16 14013.16 373.11 o 5 1 2 49115.41 47609.61 1092.98 o 6 1 2 226.87 290.32 60.96 o 7 1 2 5977.57 6344.58 213.94 o 8 1 2 227.73 252.51 66.89 o 9 1 2 12583.19 13016.42 447.44 o -9 2 2 4824.67 5384.30 243.07 o -8 2 2 201.75 262.03 68.53 o -7 2 2 24.92 75.79 48.76 o -6 2 2 34414.67 33691.02 1026.37 o -5 2 2 364.69 461.21 35.10 o -4 2 2 860.08 914.85 42.36 o -3 2 2 22746.00 23147.85 407.12 o -2 2 2 56458.91 58062.99 1039.11 o -1 2 2 25301.18 22278.17 803.40 o 0 2 2 4452.10 4451.12 84.28 o 1 2 2 76084.80 79322.73 1434.39 o 2 2 2 19497.45 20095.63 372.71 o 3 2 2 10397.08 10378.34 234.20 o 4 2 2 15630.97 15464.19 397.41 o 5 2 2 1012.58 846.11 66.73 o 6 2 2 44363.31 44740.13 1944.15 o 7 2 2 1295.62 1276.17 95.17 o 8 2 2 1992.62 2124.30 155.00 o 9 2 2 12562.33 13502.90 460.38 o -9 3 2 4941.65 5485.49 310.15 o -8 3 2 1681.37 1722.03 138.20 o -7 3 2 10515.37 10332.74 404.96 o -6 3 2 27425.19 27030.85 906.25 o -5 3 2 0.87 113.54 26.13 o -4 3 2 23684.93 23593.32 424.38 o -3 3 2 6674.64 6840.42 145.40 o -2 3 2 5822.99 5872.51 137.92 o -1 3 2 3382.71 3398.39 70.00 o 0 3 2 13800.04 14395.10 270.20 o 1 3 2 18429.52 18780.15 349.49 o 2 3 2 5124.36 5201.85 134.60 o 3 3 2 765.10 896.05 70.96 o 4 3 2 227.31 259.69 33.67 o 5 3 2 75.25 132.93 26.97 o 6 3 2 27.40 40.76 35.20 o 7 3 2 480.74 559.24 67.61 o 8 3 2 880.85 975.89 107.74 o 9 3 2 670.07 797.28 105.47 o -9 4 2 8684.41 9075.16 379.80 o -8 4 2 18646.78 18810.58 684.21 o -7 4 2 9580.09 9103.97 385.94 o -6 4 2 6810.84 6663.57 232.88 o -5 4 2 16102.90 15651.64 300.39 o -4 4 2 17352.41 17470.74 323.40 o -3 4 2 31461.75 32101.85 561.34 o -2 4 2 90128.39 93398.55 1456.53 o -1 4 2 4258.66 4567.79 92.53 o 0 4 2 6574.71 6489.47 106.77 o 1 4 2 8233.67 8014.53 152.32 o 2 4 2 190.22 209.40 19.88 o 3 4 2 1739.66 1788.71 66.22 o 4 4 2 16874.96 16821.91 315.15 o 5 4 2 10335.60 9877.73 204.83 o 6 4 2 16975.00 16901.59 391.20 o 7 4 2 246.89 162.24 48.50 o 8 4 2 966.43 1114.09 117.33 o 9 4 2 4521.81 4837.41 414.51 o -9 5 2 9.34 99.38 69.44 o -8 5 2 17535.88 17966.58 610.81 o -7 5 2 19097.91 18571.80 487.13 o -6 5 2 3383.86 3330.77 109.25 o -5 5 2 1222.89 1257.59 57.96 o -4 5 2 5399.62 5330.37 129.23 o -3 5 2 12977.23 12950.11 244.39 o -2 5 2 4630.23 4785.61 100.67 o -1 5 2 7886.83 7845.71 150.93 o 0 5 2 150801.81 154626.67 2762.50 o 1 5 2 4115.08 4321.10 97.43 o 2 5 2 10739.11 10876.42 207.34 o 3 5 2 20698.41 21001.53 380.40 o 4 5 2 31841.56 30345.99 666.90 o 5 5 2 48.92 152.95 38.58 o 6 5 2 888.44 999.82 68.14 o 7 5 2 49926.82 46135.13 1872.14 o 8 5 2 5575.51 5682.44 298.04 o -8 6 2 10873.63 10511.59 490.35 o -7 6 2 6170.73 6165.96 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