#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219375.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_2219375_Fobs loop_ _publ_author_name 'Li, Shu-Xian' 'Zhu, Lin' 'Li, Hua-Min' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' _publ_section_title ; 1,2-Bis[2-(2-nitro-1H-imidazol-1-yl)ethoxy]ethane ; _journal_coeditor_code IS2317 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1690 _journal_volume 64 _journal_year 2008 _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 99.560 _cell_angle_gamma 90.000 _cell_length_a 7.0534 _cell_length_b 15.5792 _cell_length_c 6.8069 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file is2317Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lux1m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 146.93 _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 0.95 1.17 0.28 o 2 0 0 492.38 488.63 9.97 o 3 0 0 1179.49 1293.06 18.34 o 4 0 0 386.87 349.15 6.04 o 5 0 0 168.27 196.79 2.86 o 6 0 0 637.51 641.16 7.37 o 7 0 0 214.34 176.54 3.49 o 8 0 0 62.03 60.05 1.94 o 9 0 0 2.37 2.25 1.44 o 1 1 0 2370.54 2417.97 27.18 o 2 1 0 3822.59 3804.83 52.62 o 3 1 0 2070.03 2077.61 19.90 o 4 1 0 1146.17 1274.20 10.43 o 5 1 0 522.73 521.33 4.25 o 6 1 0 8.19 6.49 0.41 o 7 1 0 2.36 3.28 0.39 o 8 1 0 11.75 8.42 0.60 o 9 1 0 4.94 5.13 1.91 o 0 2 0 1795.03 1801.93 16.70 o 1 2 0 2551.72 2651.55 21.24 o 2 2 0 758.99 734.82 8.44 o 3 2 0 504.90 536.44 4.71 o 4 2 0 154.67 161.95 1.78 o 5 2 0 830.12 813.73 6.19 o 6 2 0 0.77 0.89 0.23 o 7 2 0 387.88 357.91 4.04 o 8 2 0 3.09 4.59 0.48 o 9 2 0 12.78 17.38 2.12 o 1 3 0 272.38 261.99 2.59 o 2 3 0 343.39 359.41 3.84 o 3 3 0 2.67 0.72 0.15 o 4 3 0 228.09 242.39 2.60 o 5 3 0 9.28 7.68 0.42 o 6 3 0 222.05 226.40 2.41 o 7 3 0 6.93 9.20 0.87 o 8 3 0 5.81 3.65 0.51 o 9 3 0 0.19 0.15 0.78 o 0 4 0 8077.05 7285.29 76.07 o 1 4 0 270.48 323.25 3.95 o 2 4 0 128.84 140.90 2.15 o 3 4 0 0.75 0.10 0.11 o 4 4 0 239.20 251.24 2.18 o 5 4 0 1017.18 1034.00 8.22 o 6 4 0 19.54 19.98 0.70 o 7 4 0 3.77 3.65 0.43 o 8 4 0 12.18 13.98 0.78 o 9 4 0 20.21 23.78 5.05 o 1 5 0 1562.08 1595.86 15.23 o 2 5 0 130.52 140.51 1.44 o 3 5 0 241.15 278.55 2.27 o 4 5 0 718.45 768.81 5.44 o 5 5 0 110.68 103.57 1.30 o 6 5 0 39.69 40.70 1.32 o 7 5 0 43.57 38.93 1.01 o 8 5 0 29.51 30.63 1.10 o 9 5 0 29.18 28.76 2.62 o 0 6 0 2020.50 2162.02 32.27 o 1 6 0 734.49 747.03 6.70 o 2 6 0 14.97 16.03 0.45 o 3 6 0 9.64 11.76 0.45 o 4 6 0 106.60 100.77 1.21 o 5 6 0 1.25 1.05 0.21 o 6 6 0 134.00 126.95 1.84 o 7 6 0 11.49 9.15 0.64 o 8 6 0 42.42 50.55 1.65 o 9 6 0 9.05 12.11 1.86 o 1 7 0 1003.26 1080.21 8.73 o 2 7 0 197.85 210.61 2.10 o 3 7 0 30.28 37.69 0.74 o 4 7 0 110.70 113.55 1.34 o 5 7 0 109.90 103.57 1.34 o 6 7 0 85.38 89.10 1.52 o 7 7 0 6.11 5.87 0.53 o 8 7 0 2.53 2.60 0.48 o 9 7 0 0.10 0.61 0.88 o 0 8 0 7.31 5.28 0.40 o 1 8 0 133.78 160.70 1.94 o 2 8 0 65.36 69.26 0.96 o 3 8 0 67.76 72.91 1.05 o 4 8 0 275.78 260.29 2.92 o 5 8 0 46.06 44.10 0.85 o 6 8 0 0.31 0.48 0.28 o 7 8 0 32.60 36.07 1.02 o 8 8 0 8.90 9.87 1.99 o 9 8 0 62.04 70.66 3.71 o 1 9 0 182.39 205.61 2.35 o 2 9 0 276.01 283.87 2.41 o 3 9 0 9.25 6.74 0.41 o 4 9 0 1.99 2.36 0.34 o 5 9 0 17.51 17.84 0.63 o 6 9 0 103.32 102.25 1.70 o 7 9 0 4.59 5.20 0.51 o 8 9 0 17.01 19.66 1.60 o 0 10 0 3.14 6.10 0.46 o 1 10 0 18.90 20.64 0.58 o 2 10 0 151.62 179.36 1.77 o 3 10 0 43.80 45.30 0.80 o 4 10 0 36.25 35.49 0.80 o 5 10 0 51.60 46.88 1.04 o 6 10 0 1.85 2.45 0.36 o 7 10 0 5.32 6.03 0.53 o 8 10 0 0.01 0.04 0.52 o 1 11 0 98.97 100.79 1.21 o 2 11 0 52.51 49.38 0.84 o 3 11 0 0.33 0.46 0.24 o 4 11 0 110.49 107.63 1.91 o 5 11 0 76.55 69.04 1.43 o 6 11 0 36.91 32.76 1.29 o 7 11 0 25.41 29.92 1.38 o 8 11 0 6.06 5.09 1.06 o 0 12 0 367.15 360.05 3.97 o 1 12 0 471.80 474.15 3.95 o 2 12 0 126.65 117.03 1.51 o 3 12 0 24.99 24.86 0.69 o 4 12 0 15.62 18.12 0.64 o 5 12 0 10.24 10.04 0.58 o 6 12 0 0.31 0.21 0.28 o 7 12 0 8.35 6.34 0.74 o 8 12 0 9.12 12.38 1.66 o 1 13 0 0.78 1.64 0.28 o 2 13 0 9.16 11.81 0.69 o 3 13 0 840.65 777.29 6.19 o 4 13 0 4.05 4.94 0.56 o 5 13 0 0.32 0.35 0.28 o 6 13 0 0.01 0.48 0.31 o 7 13 0 4.97 2.38 1.32 o 0 14 0 734.15 728.72 9.10 o 1 14 0 301.78 276.90 3.25 o 2 14 0 84.08 66.41 1.37 o 3 14 0 0.06 0.07 0.22 o 4 14 0 17.87 21.89 0.84 o 5 14 0 33.61 35.60 1.18 o 6 14 0 17.85 13.86 1.07 o 7 14 0 27.63 34.91 2.64 o 1 15 0 46.83 48.25 1.29 o 2 15 0 142.20 153.00 2.36 o 3 15 0 194.34 166.25 2.24 o 4 15 0 11.45 7.72 0.58 o 5 15 0 2.76 1.86 0.46 o 6 15 0 20.50 17.05 1.94 o 7 15 0 22.18 29.06 2.50 o 0 16 0 317.46 339.05 5.54 o 1 16 0 179.56 166.21 4.57 o 2 16 0 32.69 32.46 1.43 o 3 16 0 10.76 9.41 0.65 o 4 16 0 6.01 7.00 0.58 o 5 16 0 8.61 8.07 1.06 o 6 16 0 4.01 2.97 1.07 o 1 17 0 0.69 0.68 0.30 o 2 17 0 2.38 3.13 0.45 o 3 17 0 47.85 44.04 1.56 o 4 17 0 2.35 1.78 0.58 o 5 17 0 5.07 5.14 1.26 o 6 17 0 14.14 19.32 4.23 o 0 18 0 34.23 44.26 1.75 o 1 18 0 9.60 6.58 0.59 o 2 18 0 9.97 13.93 0.80 o 3 18 0 3.36 5.08 0.65 o 4 18 0 2.61 2.17 0.57 o 5 18 0 10.97 10.67 1.76 o 1 19 0 9.11 10.10 1.12 o 2 19 0 1.38 0.63 0.36 o 3 19 0 64.13 79.75 3.55 o 4 19 0 93.61 108.49 3.43 o 0 20 0 3.36 6.02 1.27 o 1 20 0 3.16 3.78 0.87 o 2 20 0 61.76 71.07 2.36 o 3 20 0 20.55 25.74 2.59 o 4 20 0 15.47 15.40 2.01 o 1 21 0 16.73 18.40 1.55 o 2 21 0 0.02 0.12 0.60 o -9 1 1 115.52 126.66 4.84 o -8 1 1 9.48 10.86 0.74 o -7 1 1 27.77 27.77 1.01 o -6 1 1 191.87 205.63 2.22 o -5 1 1 55.15 50.12 0.79 o -4 1 1 1367.27 1471.08 11.00 o -3 1 1 455.06 487.35 5.28 o -2 1 1 14.30 12.65 0.41 o 2 1 1 1135.36 1187.79 7.70 o 3 1 1 152.15 147.78 1.24 o 4 1 1 1.33 1.19 0.18 o 5 1 1 68.90 62.97 0.98 o 6 1 1 198.58 193.38 2.12 o 7 1 1 20.56 18.69 0.72 o 8 1 1 0.07 0.10 0.40 o 9 1 1 0.01 -0.41 0.72 o -9 2 1 0.80 -0.03 0.95 o -8 2 1 6.79 6.32 0.60 o -7 2 1 4.97 4.26 0.44 o -6 2 1 19.56 17.86 0.68 o -5 2 1 104.56 113.17 1.22 o -4 2 1 206.72 208.07 2.12 o -3 2 1 400.55 425.57 4.72 o -2 2 1 155.87 167.13 2.59 o -1 2 1 1697.74 1711.00 24.95 o 1 2 1 28.73 31.53 1.07 o 2 2 1 35.91 32.28 0.43 o 3 2 1 125.47 126.97 1.49 o 4 2 1 0.57 0.49 0.20 o 5 2 1 14.77 17.27 0.62 o 6 2 1 9.61 8.20 0.59 o 7 2 1 5.01 4.61 0.42 o 8 2 1 8.86 6.61 0.79 o 9 2 1 0.62 0.78 0.83 o -9 3 1 63.73 76.49 3.76 o -8 3 1 2.44 1.84 0.42 o -7 3 1 71.75 63.16 1.42 o -6 3 1 59.42 57.64 0.96 o -5 3 1 18.61 18.45 0.58 o -4 3 1 732.25 761.57 6.10 o -3 3 1 549.97 577.65 6.00 o -2 3 1 151.23 152.05 1.81 o -1 3 1 465.90 462.17 5.15 o 0 3 1 2910.29 2871.44 36.50 o 1 3 1 2638.54 2791.48 37.58 o 2 3 1 460.35 507.54 3.69 o 3 3 1 169.62 180.09 1.56 o 4 3 1 0.09 0.15 0.12 o 5 3 1 6.54 5.55 0.31 o 6 3 1 109.52 110.68 1.48 o 7 3 1 162.24 156.68 2.34 o 8 3 1 1.46 0.59 0.42 o 9 3 1 35.84 37.19 7.52 o -9 4 1 16.68 17.42 2.19 o -8 4 1 18.55 17.16 0.88 o -7 4 1 52.30 47.50 1.58 o -6 4 1 69.72 68.19 1.13 o -5 4 1 257.54 271.43 2.58 o -4 4 1 0.51 0.16 0.14 o -3 4 1 652.13 720.92 5.68 o -2 4 1 0.32 -0.04 0.09 o -1 4 1 4.40 3.35 0.17 o 0 4 1 363.06 425.58 7.60 o 1 4 1 830.02 839.45 6.21 o 2 4 1 222.44 221.66 1.74 o 3 4 1 39.52 58.80 0.73 o 4 4 1 144.15 141.80 1.45 o 5 4 1 13.86 11.60 0.47 o 6 4 1 353.03 333.98 3.16 o 7 4 1 5.79 8.21 0.80 o 8 4 1 24.12 24.83 1.20 o 9 4 1 6.65 7.60 1.62 o -9 5 1 12.19 12.93 1.89 o -8 5 1 87.59 101.21 2.05 o -7 5 1 151.79 149.41 2.68 o -6 5 1 252.64 233.27 2.65 o -5 5 1 81.98 83.75 1.42 o -4 5 1 232.22 219.50 1.96 o -3 5 1 251.83 270.62 2.52 o -2 5 1 162.98 171.97 1.91 o -1 5 1 112.13 126.77 1.31 o 0 5 1 580.31 626.88 4.68 o 1 5 1 2502.66 2481.98 15.70 o 2 5 1 482.56 487.21 3.44 o 3 5 1 49.32 44.72 0.66 o 4 5 1 96.48 96.05 1.25 o 5 5 1 222.43 206.71 2.20 o 6 5 1 200.76 200.36 2.08 o 7 5 1 89.49 89.25 2.01 o 8 5 1 87.04 102.26 3.45 o 9 5 1 13.30 15.40 2.07 o -9 6 1 66.22 77.71 3.82 o -8 6 1 206.11 212.49 2.97 o -7 6 1 4.61 4.62 0.61 o -6 6 1 30.92 32.17 0.85 o -5 6 1 16.01 18.20 0.59 o -4 6 1 0.88 2.88 0.24 o -3 6 1 725.95 745.63 5.50 o -2 6 1 870.39 923.23 6.92 o -1 6 1 315.67 320.61 2.51 o 0 6 1 209.89 212.10 1.75 o 1 6 1 338.47 352.94 2.58 o 2 6 1 486.84 556.38 3.94 o 3 6 1 1.35 5.41 0.25 o 4 6 1 649.90 647.59 6.03 o 5 6 1 1816.27 1717.58 12.22 o 6 6 1 13.89 15.12 0.78 o 7 6 1 90.16 94.08 2.08 o 8 6 1 0.02 0.44 0.59 o 9 6 1 29.11 33.97 2.83 o -9 7 1 46.76 55.55 3.28 o -8 7 1 5.20 6.45 0.87 o -7 7 1 4.71 4.93 0.53 o -6 7 1 960.00 915.52 7.70 o -5 7 1 1177.89 1178.16 8.73 o -4 7 1 81.69 79.27 1.04 o -3 7 1 40.96 49.79 0.78 o -2 7 1 152.05 143.89 1.47 o -1 7 1 33.48 34.09 0.53 o 0 7 1 181.79 200.93 1.68 o 1 7 1 240.78 260.27 2.21 o 2 7 1 2259.67 2445.50 15.84 o 3 7 1 92.50 69.90 0.87 o 4 7 1 112.11 99.94 1.71 o 5 7 1 56.07 54.19 0.94 o 6 7 1 71.62 73.22 1.39 o 7 7 1 214.37 207.16 3.35 o 8 7 1 96.02 102.54 3.30 o 9 7 1 7.22 10.77 2.21 o -9 8 1 31.94 34.58 2.81 o -8 8 1 82.55 84.94 2.16 o -7 8 1 5.52 3.68 0.42 o -6 8 1 5.71 4.14 0.40 o -5 8 1 863.25 835.79 6.53 o -4 8 1 192.10 169.20 2.34 o -3 8 1 1027.98 1107.25 7.53 o -2 8 1 1086.10 1172.84 10.46 o -1 8 1 314.93 329.68 2.41 o 0 8 1 797.69 809.78 5.31 o 1 8 1 98.86 118.76 1.27 o 2 8 1 51.33 55.97 0.82 o 3 8 1 12.83 18.35 0.48 o 4 8 1 640.36 643.58 4.85 o 5 8 1 753.24 693.42 5.59 o 6 8 1 61.18 65.39 1.38 o 7 8 1 0.04 0.34 0.32 o 8 8 1 59.76 66.32 4.23 o -9 9 1 36.43 42.08 5.64 o -8 9 1 13.79 15.44 1.11 o -7 9 1 12.40 13.82 0.69 o -6 9 1 900.60 862.80 7.42 o -5 9 1 14.62 16.75 0.63 o -4 9 1 29.43 29.73 0.65 o -3 9 1 61.67 68.01 1.45 o -2 9 1 53.59 59.45 1.63 o -1 9 1 44.61 51.37 0.90 o 0 9 1 1212.18 1281.92 8.05 o 1 9 1 1339.87 1409.02 9.29 o 2 9 1 172.55 197.49 1.93 o 3 9 1 290.95 289.43 2.54 o 4 9 1 213.00 181.75 1.91 o 5 9 1 140.41 149.90 1.77 o 6 9 1 70.99 60.41 1.24 o 7 9 1 72.62 72.15 2.83 o 8 9 1 25.88 29.14 2.83 o -8 10 1 5.93 6.15 1.20 o -7 10 1 2.77 2.93 0.41 o -6 10 1 35.81 42.47 1.05 o -5 10 1 7.31 5.02 0.63 o -4 10 1 41.02 42.50 0.81 o -3 10 1 22.25 14.81 0.49 o -2 10 1 425.73 447.79 3.72 o -1 10 1 282.58 280.32 2.25 o 0 10 1 630.27 615.97 4.50 o 1 10 1 11.82 10.76 0.49 o 2 10 1 73.62 89.74 1.20 o 3 10 1 115.75 116.93 1.52 o 4 10 1 9.89 8.26 0.44 o 5 10 1 1133.19 1094.14 9.22 o 6 10 1 6.48 4.63 0.49 o 7 10 1 1.56 0.54 0.51 o 8 10 1 56.50 64.32 2.68 o -8 11 1 68.65 78.71 2.96 o -7 11 1 13.61 12.20 0.78 o -6 11 1 38.03 38.01 1.01 o -5 11 1 7.25 7.45 0.50 o -4 11 1 89.60 87.47 1.29 o -3 11 1 3.46 3.26 0.30 o -2 11 1 80.41 80.08 1.26 o -1 11 1 98.46 93.39 1.10 o 0 11 1 267.83 282.41 2.48 o 1 11 1 323.88 332.04 2.98 o 2 11 1 185.91 149.07 1.85 o 3 11 1 2.76 1.74 0.34 o 4 11 1 156.56 142.35 2.06 o 5 11 1 8.67 7.50 0.61 o 6 11 1 11.20 10.70 0.81 o 7 11 1 0.70 1.60 0.67 o 8 11 1 31.42 30.48 2.53 o -8 12 1 3.58 2.20 0.85 o -7 12 1 0.01 0.55 0.41 o -6 12 1 26.60 24.54 0.85 o -5 12 1 157.86 152.98 2.23 o -4 12 1 13.62 13.97 0.56 o -3 12 1 490.02 444.82 4.18 o -2 12 1 135.97 137.78 1.81 o -1 12 1 462.40 462.67 3.72 o 0 12 1 0.36 0.32 0.16 o 1 12 1 5.59 4.30 0.31 o 2 12 1 7.47 7.95 0.47 o 3 12 1 316.23 280.58 2.98 o 4 12 1 0.01 0.17 0.21 o 5 12 1 28.48 27.56 1.01 o 6 12 1 11.88 8.87 0.77 o 7 12 1 102.49 112.52 3.93 o -7 13 1 0.87 0.31 0.80 o -6 13 1 49.16 50.01 1.46 o -5 13 1 90.91 90.44 1.67 o -4 13 1 105.89 96.37 1.58 o -3 13 1 0.23 0.22 0.21 o -2 13 1 35.82 30.22 0.81 o -1 13 1 338.62 328.76 2.92 o 0 13 1 23.33 20.97 0.63 o 1 13 1 119.80 114.44 1.51 o 2 13 1 395.33 361.42 3.35 o 3 13 1 1.39 0.10 0.19 o 4 13 1 12.31 12.14 0.76 o 5 13 1 49.11 55.43 1.42 o 6 13 1 0.09 0.53 0.58 o 7 13 1 5.82 6.22 1.40 o -7 14 1 0.02 1.15 0.82 o -6 14 1 45.91 49.57 2.85 o -5 14 1 12.58 12.25 1.09 o -4 14 1 1.65 2.81 0.40 o -3 14 1 99.77 91.35 1.64 o -2 14 1 20.87 19.62 1.05 o -1 14 1 5.84 5.86 0.43 o 0 14 1 284.01 275.04 2.76 o 1 14 1 7.23 7.37 0.58 o 2 14 1 2.60 2.62 0.31 o 3 14 1 61.50 62.53 1.21 o 4 14 1 101.63 104.37 1.96 o 5 14 1 91.02 90.91 1.89 o 6 14 1 0.50 0.94 0.83 o 7 14 1 0.64 1.81 0.82 o -7 15 1 0.25 -0.46 0.78 o -6 15 1 7.51 7.49 1.42 o -5 15 1 0.16 0.17 0.47 o -4 15 1 26.66 27.99 1.39 o -3 15 1 3.16 3.47 0.42 o -2 15 1 0.01 0.21 0.23 o -1 15 1 32.65 38.31 1.02 o 0 15 1 14.53 19.61 0.71 o 1 15 1 25.97 22.38 0.74 o 2 15 1 10.89 10.69 0.52 o 3 15 1 8.72 7.53 0.74 o 4 15 1 49.71 45.82 1.36 o 5 15 1 0.00 0.71 0.52 o 6 15 1 4.59 4.04 1.34 o -6 16 1 7.30 8.60 1.53 o -5 16 1 4.41 3.89 0.79 o -4 16 1 0.03 0.16 0.44 o -3 16 1 1.24 2.47 0.54 o -2 16 1 19.70 17.90 0.78 o -1 16 1 41.62 47.39 1.19 o 0 16 1 42.76 42.64 1.02 o 1 16 1 7.61 8.29 0.71 o 2 16 1 3.82 5.14 0.53 o 3 16 1 6.43 6.27 0.76 o 4 16 1 23.76 22.34 1.11 o 5 16 1 21.66 20.70 2.57 o 6 16 1 2.04 1.14 0.89 o -6 17 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