#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:55:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181123 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/02/2220225.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_2220225_Fobs loop_ _publ_author_name 'Li, Hai-Lin' 'Wang, Hong-Wei' 'Lu, Ran-Zhe' 'Wang, Hai-Bo' _publ_section_title ; 2-(4-Chlorophenyl)-5-{3,4-dibutoxy-5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl}-1,3,4-oxadiazole ; _journal_coeditor_code HK2553 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2298 _journal_volume 64 _journal_year 2008 _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 121.248 _cell_angle_gamma 90.000 _cell_length_a 19.2151 _cell_length_b 22.8469 _cell_length_c 14.9330 _exptl_crystal_F_000 2432.00 _reflns_d_resolution_high 0.8349 _cod_data_source_file hk2553Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1252.59 _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 200637.11 202478.84 1174.24 o 4 0 0 11950.81 12996.01 130.29 o 6 0 0 4744.96 5452.17 95.33 o 8 0 0 20288.26 21276.24 147.46 o 10 0 0 6109.57 6527.48 104.70 o 12 0 0 0.49 3.69 29.58 o 14 0 0 4349.92 4627.35 41.73 o 16 0 0 1818.70 2028.09 90.36 o 18 0 0 15.38 62.17 62.17 o 1 1 0 1650.65 1322.34 75.83 o 3 1 0 24555.33 7213.75 9646.89 o 5 1 0 10728.92 12306.71 81.78 o 7 1 0 9.14 5.04 21.70 o 9 1 0 4849.63 4423.25 62.92 o 11 1 0 77.12 9.33 23.77 o 13 1 0 207.09 126.26 28.62 o 15 1 0 2.47 27.29 34.29 o 17 1 0 32.08 117.69 35.66 o 19 1 0 0.85 38.99 84.46 o 0 2 0 3867.99 4468.80 36.58 o 2 2 0 66.38 42.75 7.96 o 4 2 0 10758.36 12416.81 96.83 o 6 2 0 51.83 74.08 97.81 o 8 2 0 12125.54 8262.81 4664.61 o 10 2 0 1253.74 719.64 462.71 o 12 2 0 1293.67 1251.03 729.88 o 14 2 0 1629.64 1531.67 75.21 o 16 2 0 70.48 27.80 100.80 o 18 2 0 18.99 78.03 38.56 o 1 3 0 4666.67 5457.18 104.90 o 3 3 0 23073.58 25751.95 675.14 o 5 3 0 14291.81 16137.84 155.22 o 7 3 0 1561.05 786.10 514.53 o 9 3 0 14.83 11.85 26.81 o 11 3 0 685.17 234.79 170.31 o 13 3 0 48.91 27.80 124.79 o 15 3 0 10.60 42.35 65.32 o 17 3 0 42.80 100.83 84.97 o 19 3 0 21.74 55.36 38.89 o 0 4 0 715.23 563.18 11.45 o 2 4 0 1235.19 1407.25 56.93 o 4 4 0 342.08 269.47 36.72 o 6 4 0 2712.01 3050.41 40.70 o 8 4 0 2062.84 2344.65 64.58 o 10 4 0 1848.85 1956.77 1160.67 o 12 4 0 1480.30 1579.63 920.45 o 14 4 0 271.66 266.22 195.50 o 16 4 0 0.93 33.34 52.96 o 18 4 0 46.51 20.72 36.20 o 1 5 0 951.91 803.36 436.57 o 3 5 0 56221.05 52355.29 897.62 o 5 5 0 9545.54 9598.80 328.25 o 7 5 0 12065.67 10679.18 174.80 o 9 5 0 7192.29 7882.88 325.12 o 11 5 0 116.96 24.63 55.99 o 13 5 0 31.69 109.16 61.17 o 15 5 0 74.14 127.54 40.84 o 17 5 0 0.77 14.46 35.17 o 19 5 0 4.38 28.19 33.39 o 0 6 0 1040.41 927.32 43.03 o 2 6 0 40981.09 44314.25 804.40 o 4 6 0 1226.50 1372.17 99.95 o 6 6 0 19050.39 17462.88 138.53 o 8 6 0 2004.86 2502.83 171.08 o 10 6 0 1159.63 1649.24 1022.63 o 12 6 0 2199.84 2021.94 1267.27 o 14 6 0 482.70 657.80 48.55 o 16 6 0 69.49 55.29 42.07 o 18 6 0 0.10 6.96 33.88 o 1 7 0 6400.35 5673.02 3383.20 o 3 7 0 329.11 291.02 174.04 o 5 7 0 817.75 947.96 23.43 o 7 7 0 13469.88 15258.51 175.09 o 9 7 0 18.39 41.59 28.37 o 11 7 0 222.93 292.91 34.85 o 13 7 0 1975.76 1627.17 965.91 o 15 7 0 324.81 400.53 44.57 o 17 7 0 225.79 59.16 69.89 o 19 7 0 26.83 83.52 45.56 o 0 8 0 20.61 20.20 20.20 o 2 8 0 1749.41 2026.36 80.04 o 4 8 0 7059.33 7310.87 71.77 o 6 8 0 19232.41 20009.52 127.44 o 8 8 0 6275.52 5651.73 95.95 o 10 8 0 1764.45 1570.90 57.57 o 12 8 0 6.47 37.89 39.01 o 14 8 0 74.87 130.89 38.68 o 16 8 0 65.73 116.45 36.96 o 18 8 0 5.00 66.14 31.39 o 1 9 0 22.33 24.17 13.67 o 3 9 0 961.68 1076.75 40.61 o 5 9 0 20.15 34.61 24.64 o 7 9 0 4094.37 4795.91 79.89 o 9 9 0 1904.99 1967.53 50.45 o 11 9 0 187.57 236.11 54.29 o 13 9 0 192.76 172.39 43.09 o 15 9 0 21.41 45.97 36.68 o 17 9 0 0.06 8.69 46.36 o 0 10 0 7058.77 6260.79 23.85 o 2 10 0 900.42 428.63 332.08 o 4 10 0 2567.55 2948.95 105.02 o 6 10 0 2718.74 2435.58 181.35 o 8 10 0 415.54 361.60 50.76 o 10 10 0 1207.03 1521.56 45.01 o 12 10 0 159.21 127.00 60.37 o 14 10 0 65.51 38.60 38.60 o 16 10 0 0.68 34.32 68.64 o 18 10 0 7.20 40.65 47.42 o 1 11 0 4198.41 3267.55 1897.37 o 3 11 0 322.58 252.18 23.61 o 5 11 0 5722.54 5953.68 136.81 o 7 11 0 1926.58 2166.63 1327.07 o 9 11 0 1537.08 1253.66 45.92 o 11 11 0 1659.27 1504.69 68.90 o 13 11 0 0.03 25.51 38.86 o 15 11 0 71.37 10.62 39.97 o 17 11 0 3.25 3.27 30.73 o 0 12 0 53.58 13.68 22.80 o 2 12 0 6690.23 7336.76 199.56 o 4 12 0 25.22 3.18 16.78 o 6 12 0 169.04 242.34 30.35 o 8 12 0 151.99 161.79 25.85 o 10 12 0 1306.28 879.94 134.51 o 12 12 0 743.57 643.16 38.97 o 14 12 0 364.52 511.19 45.24 o 16 12 0 5.44 59.52 83.30 o 1 13 0 291.68 194.48 16.99 o 3 13 0 2132.63 1216.53 755.90 o 5 13 0 671.46 946.28 86.38 o 7 13 0 301.60 241.71 28.94 o 9 13 0 37.20 130.71 34.97 o 11 13 0 136.68 46.01 60.45 o 13 13 0 15.04 29.26 28.00 o 15 13 0 6.36 52.75 108.86 o 17 13 0 6.67 44.76 43.58 o 0 14 0 1195.98 1231.98 31.02 o 2 14 0 13.31 14.35 19.76 o 4 14 0 1983.45 2251.59 39.63 o 6 14 0 1041.35 1006.15 44.31 o 8 14 0 535.59 619.80 39.97 o 10 14 0 71.69 55.83 98.15 o 12 14 0 6.39 19.20 60.99 o 14 14 0 35.34 51.31 37.22 o 16 14 0 3.43 3.98 26.12 o 1 15 0 1037.76 1168.24 49.98 o 3 15 0 720.20 711.21 36.56 o 5 15 0 1157.55 1233.70 45.90 o 7 15 0 475.90 367.46 36.68 o 9 15 0 1.45 41.23 41.23 o 11 15 0 344.91 214.53 40.47 o 13 15 0 4.37 34.27 34.27 o 15 15 0 47.98 3.38 23.66 o 0 16 0 1882.13 2043.69 82.70 o 2 16 0 764.42 868.39 559.83 o 4 16 0 104.57 220.74 153.30 o 6 16 0 1213.53 1148.05 49.38 o 8 16 0 0.15 32.79 32.79 o 10 16 0 189.62 289.37 38.55 o 12 16 0 49.18 113.23 36.17 o 14 16 0 51.80 77.83 66.68 o 1 17 0 264.88 215.14 42.96 o 3 17 0 360.28 401.19 298.45 o 5 17 0 96.68 12.14 30.19 o 7 17 0 53.86 52.09 41.40 o 9 17 0 240.40 198.37 44.46 o 11 17 0 140.48 160.86 37.39 o 13 17 0 94.20 140.63 31.21 o 15 17 0 34.09 2.59 18.81 o 0 18 0 2233.40 1941.89 85.36 o 2 18 0 118.38 62.45 34.46 o 4 18 0 26.63 51.74 42.73 o 6 18 0 107.21 82.75 32.98 o 8 18 0 44.15 34.07 34.07 o 10 18 0 21.60 9.53 35.05 o 12 18 0 44.48 96.68 32.38 o 14 18 0 30.03 32.15 17.77 o 1 19 0 1397.63 1410.12 62.64 o 3 19 0 457.75 438.36 39.77 o 5 19 0 964.05 1026.39 77.25 o 7 19 0 30.17 16.04 36.06 o 9 19 0 70.47 101.20 46.86 o 11 19 0 37.67 12.87 30.33 o 13 19 0 85.35 52.59 21.55 o 0 20 0 455.44 451.47 61.01 o 2 20 0 354.29 410.97 236.01 o 4 20 0 45.53 114.30 28.32 o 6 20 0 111.76 16.23 33.76 o 8 20 0 26.13 37.60 37.60 o 10 20 0 56.40 32.79 29.94 o 12 20 0 5.22 20.84 34.19 o 1 21 0 11.56 32.71 27.22 o 3 21 0 16.83 31.73 31.73 o 5 21 0 20.16 1.82 74.72 o 7 21 0 7.71 23.23 28.16 o 9 21 0 44.20 46.93 25.04 o 11 21 0 0.55 23.04 32.52 o 0 22 0 125.11 195.14 43.37 o 2 22 0 18.04 23.41 23.41 o 4 22 0 37.00 9.97 28.18 o 6 22 0 0.51 7.44 28.26 o 8 22 0 1.19 24.17 21.05 o 10 22 0 86.92 79.11 14.61 o 1 23 0 24.54 19.00 36.43 o 3 23 0 35.10 70.64 22.90 o 5 23 0 29.58 7.17 21.83 o 7 23 0 31.02 44.51 15.63 o 9 23 0 1.38 14.07 9.94 o 0 24 0 2.05 33.48 36.28 o 2 24 0 1.67 6.31 31.52 o 4 24 0 16.48 11.25 49.80 o 6 24 0 0.01 8.08 23.90 o 8 24 0 25.94 17.85 6.23 o 1 25 0 2.36 20.04 34.21 o 3 25 0 6.01 8.27 15.20 o 5 25 0 47.58 20.93 31.37 o 7 25 0 24.94 2.19 7.20 o 0 26 0 48.10 35.52 22.61 o 2 26 0 7.32 2.75 11.40 o 4 26 0 0.32 0.56 6.34 o 6 26 0 5.49 0.97 1.47 o 1 27 0 12.01 4.98 8.55 o 3 27 0 23.54 0.39 3.45 o -19 1 1 22.77 17.42 32.22 o -17 1 1 237.34 267.93 40.63 o -15 1 1 1398.07 1428.68 81.37 o -13 1 1 545.26 695.64 57.18 o -11 1 1 542.48 605.60 49.23 o -9 1 1 3466.31 3237.68 65.28 o -7 1 1 12547.75 13792.85 338.22 o -5 1 1 19889.53 21611.80 265.46 o -3 1 1 9060.09 9996.95 283.44 o -1 1 1 37060.56 42390.39 784.00 o 1 1 1 13165.13 7006.15 9497.19 o 3 1 1 45362.61 13338.94 20636.79 o 5 1 1 5076.60 8077.64 4572.90 o 7 1 1 435.05 201.06 161.06 o 9 1 1 652.78 790.08 517.11 o 11 1 1 107.42 8.37 62.80 o 13 1 1 553.06 511.61 42.45 o 15 1 1 800.33 676.90 62.20 o 17 1 1 154.94 183.03 104.70 o -20 2 1 0.93 28.13 36.33 o -18 2 1 4.49 20.80 73.69 o -16 2 1 14.63 11.09 36.59 o -14 2 1 141.06 135.20 40.96 o -12 2 1 4.35 29.55 49.25 o -10 2 1 386.95 381.08 40.92 o -8 2 1 164.16 157.11 48.94 o -6 2 1 9407.15 9188.57 127.87 o -4 2 1 134451.31 138534.30 1020.53 o -2 2 1 604.26 465.55 126.24 o 0 2 1 10084.21 12198.75 6736.15 o 2 2 1 25539.66 28564.82 656.78 o 4 2 1 3171.72 2988.25 62.51 o 6 2 1 2515.56 2556.30 49.68 o 8 2 1 18304.32 18966.13 10933.29 o 10 2 1 5.54 18.00 25.45 o 12 2 1 51.49 20.54 49.32 o 14 2 1 9.34 13.36 35.09 o 16 2 1 0.09 26.97 53.81 o 18 2 1 0.00 41.63 41.63 o -19 3 1 263.82 158.45 177.83 o -17 3 1 113.40 136.12 34.73 o -15 3 1 92.63 217.70 71.01 o -13 3 1 2226.96 1463.36 952.88 o -11 3 1 309.87 318.25 32.15 o -9 3 1 542.81 602.86 397.38 o -7 3 1 1857.33 3072.25 1807.49 o -5 3 1 40115.49 40090.14 22725.58 o -3 3 1 36278.70 40224.30 983.16 o -1 3 1 59.85 74.82 23.59 o 1 3 1 15679.01 17441.00 715.35 o 3 3 1 25.14 15.62 30.09 o 5 3 1 1885.27 1656.07 38.24 o 7 3 1 7509.84 6675.60 143.13 o 9 3 1 28.77 92.57 94.32 o 11 3 1 1050.57 965.08 46.39 o 13 3 1 835.73 752.64 559.42 o 15 3 1 43.98 48.30 36.79 o 17 3 1 33.00 47.24 35.23 o -20 4 1 2.19 2.81 41.23 o -18 4 1 33.90 43.08 36.11 o -16 4 1 65.24 7.39 39.21 o -14 4 1 866.19 693.95 524.56 o -12 4 1 1105.53 807.46 563.51 o -10 4 1 1890.08 1543.66 992.70 o -8 4 1 15262.08 13573.24 7832.59 o -6 4 1 754.68 3530.34 2051.39 o -4 4 1 2848.75 2631.39 36.22 o -2 4 1 10188.46 10473.62 410.63 o 0 4 1 14058.35 15224.98 106.50 o 2 4 1 2365.91 2370.94 66.60 o 4 4 1 192.95 575.43 165.30 o 6 4 1 1910.03 2057.12 47.68 o 8 4 1 85.28 71.59 25.30 o 10 4 1 1084.37 1153.45 157.66 o 12 4 1 1.31 14.80 35.88 o 14 4 1 644.16 262.94 238.54 o 16 4 1 33.85 56.81 56.81 o 18 4 1 3.96 18.62 41.67 o -19 5 1 0.02 36.92 36.92 o -17 5 1 109.68 134.79 67.57 o -15 5 1 1500.80 1993.32 1298.74 o -13 5 1 3219.71 2061.94 1252.98 o -11 5 1 374.05 357.70 37.61 o -9 5 1 802.98 882.76 238.66 o -7 5 1 713.31 803.10 26.62 o -5 5 1 18496.51 21422.99 104.89 o -3 5 1 14651.40 14275.25 8294.41 o -1 5 1 13903.67 15945.24 66.61 o 1 5 1 1713.50 2116.76 128.87 o 3 5 1 16124.91 21101.38 12358.40 o 5 5 1 934.83 1411.57 403.37 o 7 5 1 1.08 33.00 68.01 o 9 5 1 1203.32 1027.82 50.70 o 11 5 1 197.90 118.02 35.96 o 13 5 1 82.43 20.31 101.61 o 15 5 1 12.83 24.68 42.51 o 17 5 1 2.32 30.61 38.35 o -18 6 1 0.58 5.21 56.16 o -16 6 1 3.99 31.85 39.28 o -14 6 1 1080.63 675.50 452.87 o -12 6 1 782.25 596.44 443.34 o -10 6 1 74.42 32.06 30.22 o -8 6 1 1624.09 1050.93 688.30 o -6 6 1 7.84 9.51 28.80 o -4 6 1 860.77 978.56 45.39 o -2 6 1 23511.29 22388.83 13059.75 o 0 6 1 14372.11 13508.01 7874.96 o 2 6 1 15228.40 17531.98 577.83 o 4 6 1 0.76 16.46 24.68 o 6 6 1 451.28 1466.18 427.27 o 8 6 1 246.05 332.24 29.26 o 10 6 1 6.70 50.36 43.48 o 12 6 1 22.02 35.86 80.52 o 14 6 1 319.49 361.60 43.74 o 16 6 1 284.87 389.55 46.12 o 18 6 1 0.15 87.13 37.75 o -19 7 1 30.06 62.79 44.82 o -17 7 1 67.49 29.92 82.26 o -15 7 1 17.94 27.86 42.45 o -13 7 1 897.82 712.92 52.95 o -11 7 1 98.63 203.49 37.84 o -9 7 1 1093.79 428.13 328.87 o -7 7 1 697.11 639.95 50.48 o -5 7 1 1311.88 856.40 511.29 o -3 7 1 7400.79 7523.67 288.41 o -1 7 1 13951.87 10548.37 6018.79 o 1 7 1 6316.54 5600.48 194.52 o 3 7 1 9223.59 10676.37 398.06 o 5 7 1 5383.76 5282.30 77.27 o 7 7 1 5844.27 5977.01 63.49 o 9 7 1 631.22 483.55 37.51 o 11 7 1 496.85 445.62 40.10 o 13 7 1 18.50 2.53 68.52 o 15 7 1 157.80 149.25 48.62 o 17 7 1 11.94 58.66 37.70 o -18 8 1 11.30 19.92 116.94 o -16 8 1 37.52 59.86 72.70 o -14 8 1 68.90 176.90 50.49 o -12 8 1 326.51 310.01 41.36 o -10 8 1 2631.67 2286.14 51.84 o -8 8 1 312.61 359.52 34.06 o -6 8 1 1151.32 651.26 327.86 o -4 8 1 6662.70 6957.28 58.11 o -2 8 1 41374.11 42947.72 15.44 o 0 8 1 4044.49 3774.22 2182.91 o 2 8 1 16444.32 17623.57 165.92 o 4 8 1 13.27 135.60 59.30 o 6 8 1 5132.72 5964.07 75.84 o 8 8 1 190.97 247.32 50.70 o 10 8 1 419.17 363.98 38.97 o 12 8 1 80.78 168.54 41.20 o 14 8 1 37.04 24.21 64.19 o 16 8 1 50.68 101.74 50.07 o 18 8 1 4.51 33.95 70.72 o -19 9 1 61.78 56.73 54.44 o -17 9 1 4.10 47.38 48.74 o -15 9 1 366.90 291.18 46.48 o -13 9 1 270.85 393.16 50.67 o -11 9 1 95.73 22.59 52.70 o -9 9 1 967.79 1106.09 39.83 o -7 9 1 15037.60 17952.49 10254.46 o -5 9 1 10213.41 10795.93 197.28 o -3 9 1 510.05 160.86 169.26 o -1 9 1 367.07 534.71 340.97 o 1 9 1 5857.11 4974.61 217.34 o 3 9 1 16807.25 15925.11 255.87 o 5 9 1 695.71 734.06 33.06 o 7 9 1 4603.90 4282.37 67.57 o 9 9 1 1124.48 1147.29 38.35 o 11 9 1 236.54 191.55 39.05 o 13 9 1 188.25 372.93 86.53 o 15 9 1 148.08 149.05 51.38 o 17 9 1 4.52 4.97 33.56 o -18 10 1 1.15 3.98 50.91 o -16 10 1 50.22 20.36 47.99 o -14 10 1 314.72 335.91 49.47 o -12 10 1 688.43 709.86 59.35 o -10 10 1 157.35 30.71 40.93 o -8 10 1 643.10 926.98 620.07 o -6 10 1 11530.10 11549.59 108.32 o -4 10 1 7259.90 6304.40 110.05 o -2 10 1 43586.37 48650.00 798.45 o 0 10 1 103.29 192.41 70.70 o 2 10 1 9900.88 9630.72 123.07 o 4 10 1 5.13 22.88 32.05 o 6 10 1 0.17 21.58 21.58 o 8 10 1 431.49 314.70 29.55 o 10 10 1 643.47 592.49 40.85 o 12 10 1 1213.60 1303.15 56.01 o 14 10 1 196.49 175.09 40.96 o 16 10 1 5.61 8.80 33.17 o -17 11 1 32.74 52.83 52.83 o -15 11 1 151.20 271.00 93.99 o -13 11 1 307.07 321.76 67.03 o -11 11 1 771.22 835.55 44.13 o -9 11 1 0.15 0.92 47.52 o -7 11 1 4456.56 2165.33 1374.55 o -5 11 1 2534.28 2117.72 1255.87 o -3 11 1 1589.54 1683.54 998.14 o -1 11 1 607.47 546.58 53.67 o 1 11 1 1792.45 1857.47 1151.71 o 3 11 1 59.96 33.69 33.69 o 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