#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:38:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181267 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234541.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_2234541_Fobs loop_ _publ_author_name 'Jia, Si-Yuan' 'Wang, Bo-Zhou' 'Fan, Xue-Zhong' 'Li, Ping' 'Ng, Seik Weng' _publ_section_title ; 4-[4-(4-Amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine ; _journal_coeditor_code BT5881 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1573 _journal_volume 68 _journal_year 2012 _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 103.155 _cell_angle_gamma 90.000 _cell_length_a 7.1681 _cell_length_b 10.8147 _cell_length_c 12.3448 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file bt5881Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.68 _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 0 313.84 288.19 4.19 o 4 0 0 975.70 980.88 13.43 o 6 0 0 31.54 33.58 1.46 o 8 0 0 51.01 51.22 3.03 o 1 1 0 2652.18 2615.92 40.64 o 3 1 0 55.39 63.73 0.88 o 5 1 0 753.15 757.84 7.77 o 7 1 0 70.19 71.66 1.68 o 0 2 0 1212.19 1237.60 15.81 o 2 2 0 3397.64 3411.11 27.06 o 4 2 0 92.97 90.41 1.26 o 6 2 0 3.03 2.24 0.41 o 8 2 0 5.46 3.55 0.87 o 1 3 0 140.16 128.10 1.37 o 3 3 0 882.67 786.14 7.84 o 5 3 0 237.98 253.90 3.25 o 7 3 0 177.49 164.56 3.28 o 0 4 0 2356.51 2361.65 30.05 o 2 4 0 512.92 652.89 6.42 o 4 4 0 8.69 9.49 0.50 o 6 4 0 0.01 0.10 0.33 o 8 4 0 93.14 86.88 6.30 o 1 5 0 728.27 698.06 6.02 o 3 5 0 891.66 908.02 8.92 o 5 5 0 31.30 29.83 1.14 o 7 5 0 48.13 49.79 2.07 o 0 6 0 116.33 131.43 2.68 o 2 6 0 94.36 103.75 1.93 o 4 6 0 19.92 17.25 0.73 o 6 6 0 222.31 216.17 4.66 o 8 6 0 54.68 54.73 3.45 o 1 7 0 2.23 1.82 0.29 o 3 7 0 448.50 450.35 5.91 o 5 7 0 422.49 437.69 6.35 o 7 7 0 14.00 16.13 1.36 o 0 8 0 234.05 231.42 4.65 o 2 8 0 139.91 143.37 2.64 o 4 8 0 503.37 468.39 6.37 o 6 8 0 59.69 62.97 2.66 o 1 9 0 254.92 243.73 3.86 o 3 9 0 18.55 13.42 0.85 o 5 9 0 0.10 0.23 0.40 o 0 10 0 418.94 381.36 6.78 o 2 10 0 276.02 291.39 4.62 o 4 10 0 65.86 70.98 2.04 o 6 10 0 1.99 1.29 1.23 o 1 11 0 14.92 10.74 0.87 o 3 11 0 0.05 0.02 0.60 o 5 11 0 0.05 0.00 0.55 o 0 12 0 47.08 47.12 2.82 o 2 12 0 3.17 2.84 0.72 o 4 12 0 1.15 1.24 0.65 o 1 13 0 37.65 32.17 1.76 o 3 13 0 0.07 0.71 0.66 o 0 14 0 3.42 1.30 0.94 o -9 1 1 1.62 1.92 0.78 o -7 1 1 68.76 70.57 1.66 o -5 1 1 134.97 142.50 2.13 o -3 1 1 0.02 -0.18 0.12 o -1 1 1 3590.56 3527.75 57.57 o 1 1 1 1002.47 998.94 10.49 o 3 1 1 2067.15 1929.85 15.64 o 5 1 1 11.75 11.86 0.59 o 7 1 1 90.57 90.01 2.77 o -8 2 1 1.07 0.27 0.52 o -6 2 1 269.16 276.33 3.63 o -4 2 1 31.47 32.50 0.67 o -2 2 1 4077.81 3948.53 31.29 o 0 2 1 145.31 128.61 1.59 o 2 2 1 2457.09 2288.40 20.58 o 4 2 1 249.42 238.73 2.54 o 6 2 1 41.82 43.52 1.98 o 8 2 1 3.71 2.88 0.77 o -7 3 1 102.11 103.10 3.01 o -5 3 1 82.97 82.47 1.54 o -3 3 1 0.87 1.37 0.19 o -1 3 1 287.61 288.98 2.38 o 1 3 1 6311.91 6217.41 64.00 o 3 3 1 62.72 60.10 1.17 o 5 3 1 40.45 42.42 1.32 o 7 3 1 0.41 -0.07 0.81 o -8 4 1 4.40 4.90 0.77 o -6 4 1 268.10 266.25 4.28 o -4 4 1 1153.38 1165.68 9.92 o -2 4 1 899.65 1036.68 10.10 o 0 4 1 78.09 89.10 1.09 o 2 4 1 284.88 295.41 4.98 o 4 4 1 170.74 175.35 2.43 o 6 4 1 30.49 29.36 1.53 o 8 4 1 45.12 42.19 2.07 o -7 5 1 55.12 50.13 1.72 o -5 5 1 0.59 0.74 0.46 o -3 5 1 504.44 509.36 5.38 o -1 5 1 10.67 15.03 0.39 o 1 5 1 1047.94 1048.60 11.54 o 3 5 1 1164.29 1233.19 13.65 o 5 5 1 503.82 495.50 11.32 o 7 5 1 50.29 46.70 2.05 o -8 6 1 4.43 6.64 1.06 o -6 6 1 162.09 154.98 3.15 o -4 6 1 86.81 79.34 1.86 o -2 6 1 4178.58 4345.91 34.75 o 0 6 1 0.97 0.38 0.18 o 2 6 1 25.82 24.39 0.88 o 4 6 1 278.89 277.79 4.10 o 6 6 1 25.29 23.79 1.42 o -7 7 1 96.75 109.58 3.33 o -5 7 1 12.99 12.28 0.72 o -3 7 1 106.44 99.53 2.04 o -1 7 1 37.11 40.12 1.00 o 1 7 1 112.97 120.16 2.19 o 3 7 1 1.28 2.97 0.44 o 5 7 1 1.68 3.43 0.55 o 7 7 1 57.83 53.02 2.33 o -6 8 1 4.68 2.21 0.79 o -4 8 1 159.92 142.96 2.42 o -2 8 1 161.42 147.03 2.31 o 0 8 1 192.90 191.06 3.32 o 2 8 1 99.14 97.92 2.73 o 4 8 1 171.11 161.70 3.05 o 6 8 1 13.41 13.35 1.21 o -7 9 1 0.25 0.08 0.90 o -5 9 1 443.64 445.19 7.96 o -3 9 1 67.41 68.40 2.27 o -1 9 1 60.57 57.57 1.57 o 1 9 1 561.77 546.28 7.09 o 3 9 1 74.76 69.29 1.85 o 5 9 1 22.66 17.90 1.09 o -6 10 1 2.70 2.11 0.74 o -4 10 1 223.82 205.60 4.61 o -2 10 1 151.04 150.42 4.59 o 0 10 1 1227.27 1126.51 13.22 o 2 10 1 59.47 54.89 2.59 o 4 10 1 31.48 32.93 1.39 o 6 10 1 65.16 64.22 3.10 o -5 11 1 0.04 0.70 0.59 o -3 11 1 14.20 15.95 1.74 o -1 11 1 31.99 30.98 1.38 o 1 11 1 534.24 527.39 7.26 o 3 11 1 0.41 0.34 0.41 o 5 11 1 0.95 1.01 0.70 o -4 12 1 2.95 2.73 0.80 o -2 12 1 192.50 193.18 4.55 o 0 12 1 1.00 0.44 0.43 o 2 12 1 4.64 4.06 0.67 o 4 12 1 3.42 2.56 0.68 o -3 13 1 1.01 1.03 1.51 o -1 13 1 7.45 6.76 0.97 o 1 13 1 52.42 49.66 1.83 o 3 13 1 63.36 73.57 2.33 o 0 14 1 0.21 0.65 0.84 o -8 0 2 81.21 83.54 2.77 o -6 0 2 15.16 14.99 1.00 o -4 0 2 784.79 786.13 10.92 o -2 0 2 1640.34 1609.12 20.54 o 0 0 2 11.77 6.48 0.46 o 2 0 2 20540.93 20523.83 367.86 o 4 0 2 626.10 618.16 12.91 o 6 0 2 339.60 329.58 8.55 o 8 0 2 59.26 65.57 3.64 o -9 1 2 2.82 4.62 0.78 o -7 1 2 235.20 230.29 3.36 o -5 1 2 0.38 0.29 0.21 o -3 1 2 3232.13 3324.78 29.77 o -1 1 2 9394.59 9714.32 101.69 o 1 1 2 28115.55 27492.16 421.67 o 3 1 2 268.50 246.27 3.20 o 5 1 2 6.78 5.47 1.15 o 7 1 2 48.74 48.92 2.03 o -8 2 2 48.68 44.28 1.68 o -6 2 2 241.12 243.55 3.29 o -4 2 2 1007.25 1032.59 9.91 o -2 2 2 0.10 0.67 0.19 o 0 2 2 3973.28 3871.35 78.32 o 2 2 2 0.65 0.33 0.21 o 4 2 2 8.13 6.48 0.45 o 6 2 2 45.26 43.40 4.03 o 8 2 2 52.14 51.63 5.07 o -9 3 2 0.56 1.28 0.79 o -7 3 2 85.48 85.98 2.21 o -5 3 2 435.67 434.94 4.87 o -3 3 2 196.01 200.29 2.33 o -1 3 2 345.56 277.57 2.56 o 3 3 2 1692.88 1726.13 18.45 o 5 3 2 266.95 252.02 4.80 o 7 3 2 12.97 12.16 1.15 o -8 4 2 80.10 86.16 2.41 o -6 4 2 624.78 625.40 8.09 o -4 4 2 1297.71 1341.31 18.76 o -2 4 2 423.90 552.34 4.85 o 0 4 2 1589.60 1491.33 13.58 o 2 4 2 0.28 0.95 0.24 o 4 4 2 101.84 116.66 2.12 o 6 4 2 77.50 76.62 2.48 o 8 4 2 9.97 6.87 1.08 o -7 5 2 89.55 83.71 2.23 o -5 5 2 51.44 45.42 1.50 o -3 5 2 0.16 1.18 0.73 o -1 5 2 561.82 642.99 7.79 o 1 5 2 709.22 734.37 8.36 o 3 5 2 821.40 852.53 9.82 o 5 5 2 326.47 322.29 7.96 o 7 5 2 0.01 -0.25 0.46 o -8 6 2 23.20 24.41 1.66 o -6 6 2 85.55 88.41 2.20 o -4 6 2 2149.80 2135.73 23.20 o -2 6 2 7.28 7.55 0.34 o 0 6 2 74.47 72.47 1.19 o 2 6 2 136.50 147.62 2.47 o 4 6 2 138.19 139.62 2.59 o 6 6 2 2.10 2.59 0.65 o -7 7 2 6.85 6.04 0.78 o -5 7 2 38.85 35.42 1.31 o -3 7 2 330.62 348.98 4.73 o -1 7 2 58.61 53.40 1.01 o 1 7 2 98.32 92.78 1.87 o 3 7 2 538.90 537.66 6.99 o 5 7 2 244.92 243.08 4.01 o 7 7 2 0.20 0.70 0.61 o -6 8 2 97.78 94.15 2.44 o -4 8 2 64.80 64.00 2.39 o -2 8 2 366.03 360.21 4.25 o 0 8 2 111.12 99.95 2.05 o 2 8 2 22.07 22.89 0.99 o 4 8 2 68.55 62.28 1.77 o 6 8 2 24.35 25.32 1.57 o -7 9 2 7.26 8.99 1.63 o -5 9 2 130.25 122.04 5.30 o -3 9 2 66.67 61.54 1.47 o -1 9 2 250.05 249.79 4.02 o 1 9 2 32.46 31.30 1.17 o 3 9 2 322.44 325.46 4.95 o 5 9 2 15.31 12.39 0.95 o -6 10 2 0.49 1.13 1.05 o -4 10 2 0.02 0.23 0.45 o -2 10 2 15.60 9.34 1.31 o 0 10 2 281.47 281.94 4.42 o 2 10 2 2.38 1.18 0.46 o 4 10 2 19.96 23.69 2.73 o -5 11 2 6.87 6.28 0.98 o -3 11 2 5.99 7.87 0.99 o -1 11 2 15.27 16.72 1.00 o 1 11 2 495.22 494.06 6.95 o 3 11 2 20.34 18.35 1.13 o 5 11 2 16.44 16.21 2.78 o -4 12 2 24.59 30.38 1.92 o -2 12 2 82.93 81.45 2.71 o 0 12 2 0.46 0.32 0.39 o 2 12 2 6.34 5.74 0.77 o 4 12 2 0.11 1.93 2.16 o -3 13 2 7.62 7.36 1.53 o -1 13 2 0.22 0.35 0.44 o 1 13 2 8.04 5.98 0.83 o -9 1 3 0.20 1.79 0.79 o -7 1 3 7.96 5.93 0.57 o -5 1 3 17.47 16.93 0.65 o -3 1 3 1065.69 1096.89 10.24 o -1 1 3 3990.15 3873.65 39.79 o 1 1 3 19278.69 18862.25 253.25 o 3 1 3 113.51 131.49 2.61 o 5 1 3 25.61 21.00 1.13 o 7 1 3 6.52 6.54 0.93 o -8 2 3 291.05 309.72 5.09 o -6 2 3 245.52 229.08 3.14 o -4 2 3 63.19 69.69 1.23 o -2 2 3 467.90 422.97 4.19 o 0 2 3 1050.11 1076.58 13.89 o 2 2 3 126.24 91.81 1.53 o 4 2 3 25.51 26.67 0.78 o 6 2 3 12.18 12.77 1.65 o 8 2 3 18.10 14.42 1.57 o -9 3 3 40.56 40.73 2.18 o -7 3 3 193.92 196.31 3.58 o -5 3 3 9.92 7.73 0.75 o -3 3 3 1257.16 1289.13 10.65 o -1 3 3 155.56 159.99 1.84 o 1 3 3 1329.49 1459.65 13.28 o 3 3 3 612.70 558.57 6.65 o 5 3 3 116.90 115.10 4.09 o 7 3 3 1.43 0.40 0.52 o -8 4 3 30.61 27.79 1.36 o -6 4 3 176.55 168.39 3.09 o -4 4 3 137.09 133.79 2.83 o -2 4 3 2971.87 3102.57 24.80 o 0 4 3 407.34 367.84 3.77 o 2 4 3 103.94 114.90 1.51 o 4 4 3 27.26 24.12 0.91 o 6 4 3 86.03 92.28 5.74 o 8 4 3 2.83 1.92 1.17 o -7 5 3 1.42 1.11 0.47 o -5 5 3 88.41 81.80 1.90 o -3 5 3 613.57 651.35 5.80 o -1 5 3 3487.89 3856.50 30.72 o 1 5 3 64.35 56.74 0.92 o 3 5 3 218.31 217.02 3.28 o 5 5 3 49.40 48.21 1.87 o 7 5 3 70.10 75.01 2.72 o -8 6 3 5.60 2.91 0.68 o -6 6 3 26.76 25.47 1.17 o -4 6 3 234.35 241.71 3.69 o -2 6 3 0.13 0.78 0.26 o 0 6 3 857.97 868.97 8.39 o 2 6 3 31.47 39.75 1.14 o 4 6 3 14.42 17.63 0.88 o 6 6 3 154.96 158.64 4.00 o -7 7 3 1.05 0.88 0.63 o -5 7 3 620.44 601.37 7.86 o -3 7 3 42.11 42.82 1.09 o -1 7 3 199.72 227.42 2.84 o 1 7 3 15.58 17.68 0.80 o 3 7 3 36.29 39.09 1.44 o 5 7 3 46.10 44.80 1.52 o 7 7 3 1.77 2.04 0.75 o -6 8 3 129.70 148.40 3.16 o -4 8 3 0.32 -0.11 0.34 o -2 8 3 158.05 155.60 2.33 o 0 8 3 254.15 256.52 3.85 o 2 8 3 98.59 94.22 2.45 o 4 8 3 2.79 1.53 0.52 o 6 8 3 24.65 29.45 1.74 o -7 9 3 12.49 13.87 1.39 o -5 9 3 1.46 1.44 0.49 o -3 9 3 1931.57 1813.77 17.36 o -1 9 3 32.78 30.00 1.14 o 1 9 3 484.86 458.57 6.25 o 3 9 3 0.64 1.09 0.57 o 5 9 3 3.24 2.01 0.60 o -6 10 3 2.10 1.77 0.65 o -4 10 3 21.96 19.22 1.41 o -2 10 3 128.51 128.93 2.66 o 0 10 3 50.08 49.11 1.55 o 2 10 3 763.55 770.14 9.76 o 4 10 3 10.08 9.39 0.90 o -5 11 3 32.82 35.01 1.84 o -3 11 3 3.72 1.20 0.47 o -1 11 3 4.02 6.01 0.70 o 1 11 3 4.12 3.59 0.61 o 3 11 3 75.88 72.40 2.13 o -4 12 3 5.65 7.13 1.71 o -2 12 3 7.20 9.39 1.07 o 0 12 3 165.26 146.72 3.14 o 2 12 3 19.43 19.09 1.18 o 4 12 3 20.02 25.69 1.76 o -3 13 3 2.88 2.13 1.00 o -1 13 3 10.34 12.17 1.00 o 1 13 3 25.21 26.57 2.00 o -8 0 4 236.16 264.41 5.48 o -6 0 4 3.35 3.22 0.56 o -4 0 4 13.79 16.32 1.21 o -2 0 4 5582.32 5682.47 71.87 o 0 0 4 2403.42 2411.93 30.51 o 2 0 4 4614.42 4774.06 85.94 o 4 0 4 1330.68 1277.58 24.88 o 6 0 4 108.81 114.01 4.37 o 8 0 4 58.57 56.71 3.47 o -9 1 4 4.05 3.36 0.70 o -7 1 4 8.02 4.97 0.55 o -5 1 4 139.90 139.70 2.07 o -3 1 4 1013.97 1035.90 9.70 o -1 1 4 640.76 594.87 9.89 o 1 1 4 5278.92 5097.66 64.25 o 3 1 4 862.81 968.57 13.40 o 5 1 4 36.49 34.89 1.59 o 7 1 4 35.32 34.42 4.58 o -8 2 4 33.01 32.04 1.40 o -6 2 4 164.95 151.76 2.37 o -4 2 4 1032.02 1047.11 10.03 o -2 2 4 776.69 782.57 7.36 o 0 2 4 2186.77 2311.71 20.70 o 2 2 4 29.77 23.15 0.85 o 4 2 4 440.98 439.05 5.60 o 6 2 4 28.33 27.77 1.50 o 8 2 4 0.50 0.92 1.00 o -9 3 4 10.51 12.14 1.09 o -7 3 4 0.03 1.87 0.82 o -5 3 4 2557.13 2630.47 24.19 o -3 3 4 0.30 0.59 0.28 o -1 3 4 940.25 1032.14 8.53 o 1 3 4 60.90 50.49 0.85 o 3 3 4 393.89 383.67 4.91 o 5 3 4 31.68 35.90 1.57 o 7 3 4 1.91 1.67 0.63 o -8 4 4 8.91 8.80 0.89 o -6 4 4 16.13 13.41 1.04 o -4 4 4 560.17 595.70 6.14 o -2 4 4 134.82 126.56 1.50 o 0 4 4 8.68 16.24 0.55 o 2 4 4 837.27 850.21 8.18 o 4 4 4 283.59 294.72 4.24 o 6 4 4 60.56 64.69 2.33 o -7 5 4 36.63 31.16 1.33 o -5 5 4 213.44 204.64 3.35 o -3 5 4 69.83 85.66 1.24 o -1 5 4 624.80 649.85 5.71 o 1 5 4 10.63 8.53 0.50 o 3 5 4 11.01 12.67 0.70 o 5 5 4 78.34 83.37 2.53 o 7 5 4 51.80 52.85 3.42 o -8 6 4 32.89 31.54 1.50 o -6 6 4 4.83 4.44 0.59 o -4 6 4 40.81 40.39 2.17 o -2 6 4 2547.51 2601.87 21.11 o 0 6 4 0.18 0.12 0.16 o 2 6 4 0.03 0.14 0.23 o 4 6 4 54.81 55.41 1.57 o 6 6 4 38.44 35.41 2.16 o -7 7 4 159.72 178.23 3.59 o -5 7 4 109.82 104.27 2.76 o -3 7 4 676.35 728.43 7.53 o -1 7 4 1030.63 1042.60 9.55 o 1 7 4 103.99 99.79 2.01 o 3 7 4 12.28 15.01 0.84 o 5 7 4 31.60 31.43 1.31 o 7 7 4 8.08 9.76 1.73 o -6 8 4 0.02 0.37 0.41 o -4 8 4 650.49 629.59 8.04 o -2 8 4 46.46 42.03 1.09 o 0 8 4 61.91 56.32 1.49 o 2 8 4 60.94 61.67 1.65 o 4 8 4 258.58 266.36 4.39 o 6 8 4 31.60 31.17 1.84 o -7 9 4 11.13 12.16 2.07 o -5 9 4 2.06 0.35 0.40 o -3 9 4 13.91 12.89 0.72 o -1 9 4 157.89 144.44 2.72 o 1 9 4 505.24 487.97 6.59 o 3 9 4 23.21 24.15 1.88 o 5 9 4 5.94 8.18 0.87 o -6 10 4 10.20 13.55 4.91 o -4 10 4 21.24 24.98 1.21 o -2 10 4 11.19 9.17 0.76 o 0 10 4 32.16 35.14 1.37 o 2 10 4 5.81 6.09 0.73 o 4 10 4 0.53 0.58 0.45 o -5 11 4 18.74 15.86 1.92 o -3 11 4 0.37 0.24 0.41 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