#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207072.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_2207072_Fobs loop_ _publ_author_name 'Henderson, Kenneth W.' 'Rood, Jeffrey A.' 'Noll, Bruce C.' _publ_section_title ; A low-temperature investigation of trans-diiodotetrakis(tetrahydrofuran)calcium(II) ; _journal_coeditor_code TK6253 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2006 _journal_page_last m2007 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.156 _cell_angle_beta 89.412 _cell_angle_gamma 87.877 _cell_length_a 8.4420 _cell_length_b 9.8580 _cell_length_c 13.6100 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file tk6253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bcn170t4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.28 _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' 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 6480.84 8020.55 26.79 o 1 0 0 5599.75 7588.01 48.64 o 2 0 0 43796.54 52524.49 122.80 o 3 0 0 413.80 408.17 10.61 o 4 0 0 12793.46 12648.23 42.54 o 4 0 0 11054.14 11950.44 85.46 o 5 0 0 5360.42 5630.21 27.73 o 5 0 0 4631.65 5358.55 62.71 o 6 0 0 2290.13 2209.66 22.11 o 6 0 0 1978.78 1972.45 41.34 o 7 0 0 1064.53 941.03 37.34 o 8 0 0 2402.52 2449.01 53.89 o -9 1 0 12.76 55.10 18.33 o -8 1 0 65.41 60.61 14.18 o -7 1 0 3.45 -0.74 13.92 o -6 1 0 322.14 332.11 13.81 o -5 1 0 35.20 38.19 9.35 o -4 1 0 520.04 608.76 12.50 o -3 1 0 268.87 288.25 21.01 o -3 1 0 305.79 317.62 16.18 o -2 1 0 264.68 353.49 9.03 o -1 1 0 0.92 9.09 2.57 o 0 1 0 40.98 53.42 1.89 o 1 1 0 10.83 18.23 2.47 o 1 1 0 12.59 29.83 8.30 o 1 1 0 12.81 23.79 2.94 o 2 1 0 866.11 838.19 8.93 o 2 1 0 1024.53 1096.71 29.05 o 3 1 0 680.58 797.53 11.87 o 4 1 0 81.04 73.17 6.15 o 5 1 0 158.29 183.89 10.03 o 6 1 0 51.51 65.55 8.51 o -6 2 0 6296.74 7216.40 77.63 o -4 2 0 7441.39 10184.77 90.34 o -4 2 0 7467.85 9330.88 74.16 o -3 2 0 119.77 137.93 7.35 o -2 2 0 19070.40 23376.10 46.38 o -1 2 0 12562.17 13893.53 27.31 o 0 2 0 7259.45 7971.75 18.49 o 1 2 0 1315.19 1185.79 6.46 o 1 2 0 2558.97 2538.77 23.64 o 2 2 0 25553.60 24945.01 45.22 o 2 2 0 30408.08 31821.68 122.01 o 3 2 0 16140.83 16221.68 48.06 o 4 2 0 4184.30 4331.65 26.89 o 5 2 0 6882.80 7286.83 52.37 o -9 3 0 88.50 84.62 25.32 o -8 3 0 471.83 579.08 33.35 o -7 3 0 818.83 847.75 37.98 o -6 3 0 824.02 1141.20 42.81 o -5 3 0 1085.60 1010.73 23.32 o -3 3 0 513.89 1048.18 16.91 o -2 3 0 4526.08 5577.27 39.71 o -2 3 0 3176.36 3913.50 23.06 o -1 3 0 2625.72 2472.28 15.49 o -1 3 0 1189.35 1446.00 20.27 o 0 3 0 504.54 491.05 10.24 o 0 3 0 651.00 684.08 7.35 o 1 3 0 6244.36 6022.52 19.54 o 1 3 0 3064.07 3461.89 22.48 o 2 3 0 3314.28 3095.22 15.86 o 2 3 0 6575.52 7490.68 57.09 o 2 3 0 417.88 1553.36 34.14 o 3 3 0 2372.09 2430.21 24.00 o 3 3 0 1942.76 2042.36 31.62 o 4 3 0 3021.76 2758.27 28.73 o 5 3 0 654.36 613.12 12.82 o 6 3 0 2616.98 2396.27 23.48 o 7 3 0 65.38 26.31 10.03 o 8 3 0 567.74 550.09 16.02 o 8 3 0 300.89 434.54 30.15 o 9 3 0 130.09 136.67 15.28 o 10 3 0 591.00 574.62 31.15 o -5 4 0 257.11 350.97 32.88 o -4 4 0 5348.29 6242.91 30.99 o -4 4 0 5348.23 6464.14 44.75 o -3 4 0 1231.92 1435.44 18.07 o -3 4 0 1227.34 1267.73 20.64 o -2 4 0 4015.80 4602.62 23.64 o -2 4 0 4006.64 3866.70 34.67 o -1 4 0 254.42 295.87 8.30 o 0 4 0 12245.92 13649.08 27.26 o 0 4 0 12242.90 13469.18 84.46 o 1 4 0 10421.25 11826.90 27.10 o 1 4 0 10364.29 10111.39 57.57 o 2 4 0 598.37 548.67 7.56 o 3 4 0 4376.65 4740.29 19.96 o 4 4 0 1151.28 1192.41 14.44 o 5 4 0 6686.06 6931.66 30.04 o 6 4 0 12.14 -8.88 8.88 o 7 4 0 2121.58 2173.31 25.89 o 8 4 0 106.88 45.43 25.21 o 9 4 0 2175.76 2541.61 59.04 o -9 5 0 301.65 382.90 30.52 o -8 5 0 372.03 447.04 32.41 o -7 5 0 197.84 273.86 30.10 o -6 5 0 582.26 631.98 36.61 o -5 5 0 1574.54 2057.39 51.79 o -4 5 0 1409.70 1863.52 30.83 o -3 5 0 3016.44 3467.88 28.21 o -2 5 0 2500.99 2675.18 35.24 o -1 5 0 2506.44 2548.54 15.49 o -1 5 0 3882.84 3654.92 57.41 o 0 5 0 4689.48 4996.08 20.85 o 1 5 0 2271.69 2255.98 16.13 o 2 5 0 1724.13 1553.41 14.81 o 2 5 0 1808.70 2348.48 32.72 o 3 5 0 3862.66 4099.75 24.69 o 4 5 0 1737.15 1428.67 43.44 o -5 6 0 1577.61 1693.71 43.28 o -4 6 0 1332.72 1402.88 37.40 o -3 6 0 1491.84 1503.04 36.08 o -2 6 0 2330.03 2254.09 29.36 o -1 6 0 6393.83 6496.03 39.03 o 0 6 0 215.14 282.48 10.77 o 1 6 0 2852.67 2798.25 21.27 o 2 6 0 234.87 213.46 10.24 o 2 6 0 99.06 105.99 19.22 o 3 6 0 6245.32 6153.83 45.43 o 3 6 0 5130.07 5088.52 67.55 o 4 6 0 297.67 287.94 15.70 o 5 6 0 2066.96 2035.69 26.47 o 6 6 0 48.37 25.11 11.92 o -8 7 0 147.15 152.48 28.21 o -7 7 0 384.96 487.17 34.93 o -6 7 0 168.53 161.09 29.57 o -5 7 0 442.59 516.32 21.17 o -4 7 0 206.46 230.79 17.28 o -3 7 0 1716.85 1623.85 27.94 o -2 7 0 756.80 983.00 29.47 o -1 7 0 3349.39 3641.16 48.32 o 0 7 0 28.93 171.60 24.32 o 0 7 0 374.07 394.67 13.76 o 1 7 0 2845.14 3122.90 34.30 o 1 7 0 2688.40 2648.29 50.95 o 2 7 0 98.95 242.51 18.70 o 2 7 0 1270.75 913.87 39.60 o 3 7 0 2192.61 2362.87 50.06 o 3 7 0 2243.28 2500.64 31.72 o 3 7 0 2264.21 2389.45 56.10 o 4 7 0 819.55 993.92 43.44 o 4 7 0 329.08 377.23 32.46 o 4 7 0 325.91 332.48 18.33 o 5 7 0 1066.20 1054.90 19.33 o 6 7 0 506.58 596.78 19.85 o 7 7 0 367.11 413.58 27.94 o 8 7 0 364.89 437.32 20.17 o -2 8 0 1.02 61.66 22.06 o -1 8 0 1822.72 1939.15 24.27 o 0 8 0 51.50 58.56 11.92 o 1 8 0 3970.38 3889.76 27.16 o 2 8 0 1042.04 1067.25 19.33 o 3 8 0 931.72 923.01 16.07 o 4 8 0 237.19 258.26 11.19 o 5 8 0 1087.01 1030.64 16.07 o 6 8 0 565.84 577.93 15.44 o 7 8 0 169.95 149.27 25.58 o 8 8 0 168.17 120.65 22.95 o -5 9 0 593.18 614.06 32.93 o -4 9 0 45.38 104.10 22.53 o -3 9 0 546.39 583.07 29.36 o -2 9 0 63.94 92.65 20.69 o -1 9 0 708.21 701.47 22.69 o 0 9 0 106.16 319.19 29.41 o 1 9 0 786.07 985.26 39.08 o 3 9 0 887.45 1006.53 29.78 o 3 9 0 810.12 935.41 33.98 o 4 9 0 911.48 867.60 26.31 o 4 9 0 931.06 1097.87 39.50 o 5 9 0 400.69 380.38 19.54 o -3 10 0 139.09 211.78 22.74 o -2 10 0 103.14 119.39 20.64 o -1 10 0 918.43 1113.26 33.62 o 0 10 0 225.72 439.58 32.09 o 1 10 0 242.44 315.78 14.81 o 2 10 0 67.38 109.09 10.98 o 3 10 0 452.39 532.18 15.65 o 4 10 0 429.53 431.44 18.49 o 5 10 0 42.16 120.33 23.32 o 6 10 0 100.29 134.57 22.27 o -3 11 0 390.81 350.23 25.05 o -2 11 0 259.89 246.87 15.91 o -1 11 0 303.29 308.74 23.22 o 0 11 0 243.17 254.32 22.32 o 1 11 0 301.71 314.73 17.44 o 2 11 0 497.51 658.45 32.78 o 3 11 0 258.40 390.68 29.89 o -3 -11 1 275.08 256.16 28.63 o -2 -11 1 147.96 258.58 27.05 o 0 -11 1 45.28 16.86 19.01 o 1 -11 1 115.50 151.32 21.59 o 2 -11 1 181.55 240.61 16.34 o 3 -11 1 75.44 106.78 15.07 o -5 -10 1 407.50 526.93 20.64 o -4 -10 1 240.34 364.42 18.96 o -3 -10 1 748.99 844.23 19.12 o -2 -10 1 709.98 757.40 18.70 o -1 -10 1 464.48 515.48 19.96 o 0 -10 1 1034.24 1126.18 31.78 o 1 -10 1 325.23 387.68 25.05 o 2 -10 1 949.80 989.46 33.51 o 3 -10 1 34.49 -12.13 19.43 o 4 -10 1 417.05 479.71 28.42 o -5 -9 1 799.18 938.40 40.13 o -4 -9 1 1162.86 1293.63 26.73 o -3 -9 1 275.80 257.42 22.95 o -1 -9 1 314.17 465.89 37.98 o 0 -9 1 1257.20 1338.96 43.60 o 1 -9 1 48.20 119.70 17.70 o 2 -9 1 489.88 451.97 28.42 o 3 -9 1 37.70 24.21 22.85 o 4 -9 1 868.97 913.98 36.98 o 5 -9 1 158.29 269.98 28.52 o 6 -9 1 162.23 183.68 28.68 o -8 -8 1 123.12 107.41 24.48 o -7 -8 1 415.45 388.00 15.39 o -6 -8 1 472.92 447.04 15.60 o -5 -8 1 428.73 464.26 13.76 o -4 -8 1 1346.59 1339.32 18.07 o -3 -8 1 241.59 266.67 12.08 o -2 -8 1 1757.01 1725.06 33.09 o -1 -8 1 305.84 340.25 22.11 o 0 -8 1 2305.74 2340.97 35.40 o 1 -8 1 90.60 114.98 24.48 o -8 -7 1 291.36 285.89 20.01 o -7 -7 1 995.46 1081.38 21.43 o -6 -7 1 2374.68 2302.10 28.57 o -5 -7 1 293.07 308.63 13.55 o -4 -7 1 1652.07 1716.34 27.42 o -4 -7 1 2145.71 1957.27 53.63 o -3 -7 1 354.03 442.36 38.87 o -3 -7 1 282.42 309.16 31.78 o -1 -7 1 577.00 629.40 26.73 o 0 -7 1 1317.28 1421.05 41.97 o 4 -7 1 431.19 374.24 20.33 o 5 -7 1 126.77 142.66 17.91 o 6 -7 1 514.21 482.96 22.32 o 7 -7 1 480.77 499.04 36.92 o 8 -7 1 55.63 -24.74 27.31 o -6 -6 1 1130.44 1079.01 45.17 o -5 -6 1 410.79 413.21 19.38 o -4 -6 1 1798.66 1834.94 28.94 o -3 -6 1 1095.26 1228.86 24.84 o -2 -6 1 3498.89 2920.73 23.85 o -2 -6 1 3151.03 2958.13 56.67 o -1 -6 1 48.50 114.98 26.47 o -1 -6 1 471.83 512.11 11.98 o 0 -6 1 3415.21 3219.33 32.46 o 1 -6 1 1512.69 1530.46 42.44 o -4 -5 1 6132.46 5590.66 77.89 o -3 -5 1 2006.67 1841.93 34.98 o -2 -5 1 4013.64 3853.78 31.04 o -2 -5 1 4659.74 4518.53 43.18 o -1 -5 1 1080.39 1055.69 11.61 o 0 -5 1 10029.24 10164.65 36.82 o 1 -5 1 5206.31 5572.12 43.91 o 2 -5 1 2564.08 3406.79 61.72 o 3 -5 1 1703.07 1893.25 32.67 o 5 -5 1 2312.61 2398.11 48.74 o 6 -5 1 243.66 225.80 20.12 o 7 -5 1 273.55 307.06 33.83 o 8 -5 1 133.47 229.69 30.73 o 9 -5 1 571.05 622.10 35.72 o -9 -4 1 723.58 602.77 36.45 o -8 -4 1 917.86 919.81 24.37 o -7 -4 1 804.12 662.18 14.71 o -6 -4 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