#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213849.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_2213849_Fobs loop_ _publ_author_name 'Du, Jun' 'Jia, Mo' 'Li, Yi-Zhi' _publ_section_title ; Iodido(1,4,7,10-tetraazacyclododecane)zinc(II) triiodide ; _journal_coeditor_code IM2013 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1629 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.894 _cell_angle_beta 104.707 _cell_angle_gamma 91.295 _cell_length_a 8.5958 _cell_length_b 9.1204 _cell_length_c 12.3423 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file im2013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 260606C_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.84 _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 21717.79 22311.70 190.13 o 2 0 0 90952.05 86003.69 226.35 o 3 0 0 75650.09 71357.98 330.47 o 4 0 0 3408.65 2983.28 57.04 o 5 0 0 12679.17 14044.52 197.38 o 6 0 0 9041.92 8066.18 304.21 o 7 0 0 321.39 275.04 33.32 o 8 0 0 353.03 383.87 76.96 o 9 0 0 326.64 537.81 354.01 o -10 1 0 1.90 60.66 349.48 o -9 1 0 78.94 31.69 156.63 o -8 1 0 0.10 72.43 180.17 o -7 1 0 7.34 64.23 151.57 o -6 1 0 175.67 355.44 47.53 o -5 1 0 2.49 31.37 29.43 o -4 1 0 689.91 851.65 78.32 o -3 1 0 156.13 569.87 219.27 o -2 1 0 1855.85 1946.25 55.62 o -1 1 0 1109.02 1610.09 118.61 o 0 1 0 833.37 813.05 48.89 o 1 1 0 446.42 663.66 131.28 o 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21719.83 188.59 o -3 3 0 21292.27 20878.62 130.59 o -2 3 0 3775.28 3532.97 291.91 o -1 3 0 69609.13 64667.09 153.92 o 0 3 0 6907.61 6635.82 425.99 o 1 3 0 27655.14 26196.19 169.56 o 2 3 0 22454.70 22800.62 157.54 o 3 3 0 12.94 61.57 307.84 o 4 3 0 11088.25 10486.31 187.42 o 5 3 0 1640.17 1470.37 12.68 o 6 3 0 547.36 871.90 349.48 o 7 3 0 410.02 540.52 284.29 o 9 3 0 0.38 39.84 124.94 o -9 4 0 46.04 28.97 164.78 o -8 4 0 653.45 542.33 40.74 o -7 4 0 1563.54 1646.01 336.81 o -6 4 0 612.88 574.95 62.93 o -5 4 0 199.95 164.13 222.50 o -4 4 0 5555.08 4696.47 73.24 o -3 4 0 10468.12 9766.33 156.68 o -2 4 0 251.84 380.80 144.59 o -1 4 0 23978.68 21800.20 432.78 o 0 4 0 10004.71 10520.15 528.75 o 1 4 0 2927.37 3087.71 122.93 o 2 4 0 13591.35 13672.60 318.25 o 3 4 0 508.00 521.47 51.17 o 4 4 0 1832.76 1744.70 9.05 o 5 4 0 527.35 650.98 126.76 o 6 4 0 243.61 630.16 349.48 o 7 4 0 169.46 254.42 229.07 o 8 4 0 334.17 338.62 220.92 o 9 4 0 351.48 487.10 183.80 o -9 5 0 227.92 358.54 341.33 o -8 5 0 96.78 70.62 113.17 o -7 5 0 35.78 32.59 335.90 o -6 5 0 52.51 91.72 130.80 o -5 5 0 551.31 521.87 23.99 o -4 5 0 756.55 932.41 239.02 o -3 5 0 79.36 255.07 161.15 o -2 5 0 2195.74 2522.80 79.69 o -1 5 0 3974.21 4151.53 103.78 o 0 5 0 22.75 77.56 65.77 o 1 5 0 4230.70 4015.68 92.95 o 2 5 0 1974.21 2580.29 200.28 o 3 5 0 561.77 618.43 52.76 o 4 5 0 707.60 803.20 163.97 o 5 5 0 110.40 72.43 188.45 o 6 5 0 60.65 76.96 62.47 o 7 5 0 34.18 112.27 38.03 o 8 5 0 186.24 163.88 134.90 o -8 6 0 33.28 210.05 179.27 o -7 6 0 637.77 927.13 307.84 o -6 6 0 7.41 30.78 25.35 o -5 6 0 3074.46 3251.28 125.85 o -4 6 0 581.73 616.58 25.35 o -3 6 0 4541.84 4563.20 130.38 o -2 6 0 8546.89 7599.80 209.28 o -1 6 0 5.66 45.51 120.62 o 0 6 0 12323.63 11010.97 769.13 o 1 6 0 6135.37 5866.54 221.72 o 2 6 0 408.22 673.32 217.12 o 3 6 0 5464.65 5132.62 177.16 o 4 6 0 2384.50 2320.70 155.45 o 5 6 0 49.45 179.27 306.93 o 6 6 0 881.75 837.49 23.54 o 7 6 0 613.19 601.18 159.35 o 8 6 0 18.33 20.82 28.97 o -8 7 0 139.90 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108.65 o -3 -9 1 30.61 57.97 58.39 o -2 -9 1 12.11 17.78 74.27 o -1 -9 1 61.55 126.66 250.32 o 0 -9 1 66.12 70.62 21.73 o 1 -9 1 100.17 339.52 218.20 o 2 -9 1 19.25 25.35 75.15 o 3 -9 1 405.88 514.27 105.03 o 4 -9 1 3.12 19.92 268.00 o 5 -9 1 183.00 214.58 11.77 o 6 -9 1 29.24 55.23 152.11 o -7 -8 1 260.51 480.77 143.05 o -6 -8 1 1050.54 1030.34 271.62 o -5 -8 1 36.99 22.63 204.62 o -4 -8 1 1387.54 1704.40 85.25 o -3 -8 1 1598.36 1584.06 73.92 o -2 -8 1 6.64 19.73 18.11 o -1 -8 1 504.80 585.54 96.11 o 0 -8 1 789.35 1409.86 123.13 o 1 -8 1 1009.73 1021.29 113.17 o 2 -8 1 7.42 46.18 64.28 o 3 -8 1 1260.39 1330.03 91.45 o 4 -8 1 1261.86 1430.53 61.57 o 5 -8 1 31.05 230.88 188.32 o 6 -8 1 711.22 776.83 348.58 o 7 -8 1 432.06 699.87 203.71 o -7 -7 1 2.04 10.86 306.02 o -6 -7 1 391.28 433.69 68.81 o -5 -7 1 36.89 29.35 19.26 o -4 -7 1 1087.88 1169.93 21.65 o -3 -7 1 288.89 559.92 228.72 o -2 -7 1 2548.26 2696.04 119.60 o -1 -7 1 3559.06 3642.69 191.49 o 0 -7 1 733.58 623.53 44.36 o 1 -7 1 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