#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181110 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/90/2219037.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_2219037_Fobs loop_ _publ_author_name 'Yin, Li-he' 'Wan, Rong' 'Han, Feng' 'Wang, Bin' 'Wang, Jin-tang' _publ_section_title ; 2-Methoxy-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide hemihydrate ; _journal_coeditor_code HK2483 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1637 _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 94.784 _cell_angle_gamma 90.000 _cell_length_a 29.9499 _cell_length_b 14.5610 _cell_length_c 7.6520 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.8335 _cod_data_source_file hk2483Isup2.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 533.98 _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 4.59 157.64 88.37 o 4 0 0 161612.56 151339.77 1821.03 o 6 0 0 182.71 169.59 8.35 o 8 0 0 5769.80 7233.79 67.53 o 10 0 0 146.93 170.38 10.29 o 12 0 0 3514.46 4375.45 94.90 o 14 0 0 6941.47 6581.38 77.71 o 16 0 0 806.89 800.82 41.25 o 18 0 0 109.50 90.41 21.66 o 20 0 0 1818.62 1841.94 61.13 o 22 0 0 1108.76 951.17 75.62 o 24 0 0 5.01 74.64 34.22 o 26 0 0 2219.77 1957.53 79.74 o 28 0 0 66.32 41.69 33.44 o 30 0 0 178.94 162.25 69.50 o 32 0 0 15.35 27.33 46.89 o 34 0 0 45.92 5.76 35.39 o 1 1 0 52.25 26.97 4.47 o 3 1 0 166.27 244.08 7.48 o 5 1 0 4027.28 3431.13 28.96 o 7 1 0 2.57 11.30 6.35 o 9 1 0 297.28 321.92 16.05 o 11 1 0 840.35 578.48 20.30 o 13 1 0 389.85 331.22 21.79 o 15 1 0 157.85 158.93 13.49 o 17 1 0 132.64 85.13 11.19 o 19 1 0 187.84 177.57 16.88 o 21 1 0 9.65 7.50 12.42 o 23 1 0 129.24 122.54 21.28 o 25 1 0 55.94 38.42 20.72 o 27 1 0 45.68 79.48 27.66 o 29 1 0 13.59 6.17 22.09 o 31 1 0 47.22 62.01 20.71 o 33 1 0 67.97 31.27 23.21 o 35 1 0 0.72 31.48 15.56 o 0 2 0 53853.92 13429.02 28371.39 o 2 2 0 41.13 16.58 5.64 o 4 2 0 14024.64 13878.10 141.10 o 6 2 0 29.70 27.28 7.32 o 8 2 0 38.43 49.80 8.38 o 10 2 0 345.50 350.42 10.87 o 12 2 0 59.04 77.42 10.36 o 14 2 0 163.23 188.21 10.86 o 16 2 0 320.36 419.48 20.09 o 18 2 0 34.35 27.36 11.16 o 20 2 0 631.61 621.06 33.87 o 22 2 0 93.93 84.11 19.64 o 24 2 0 1325.40 1446.66 48.23 o 26 2 0 1.45 18.52 21.32 o 28 2 0 150.30 219.01 24.73 o 30 2 0 24.95 46.91 23.11 o 32 2 0 10.67 31.79 23.33 o 34 2 0 6.46 9.63 20.13 o 1 3 0 1933.27 1728.41 22.44 o 3 3 0 3679.60 4407.91 52.94 o 5 3 0 8584.00 8639.83 130.66 o 7 3 0 1896.92 2003.58 27.66 o 9 3 0 9212.18 10846.39 130.74 o 11 3 0 3667.07 3409.81 47.73 o 13 3 0 11.32 9.86 9.73 o 15 3 0 39.75 26.85 9.21 o 17 3 0 882.73 823.05 28.63 o 19 3 0 906.78 909.55 33.66 o 21 3 0 6303.95 6356.85 85.76 o 23 3 0 209.30 225.05 25.18 o 25 3 0 2704.44 2823.12 66.66 o 27 3 0 47.59 38.93 25.08 o 29 3 0 108.72 108.63 22.15 o 31 3 0 26.97 -0.14 23.64 o 33 3 0 37.82 52.55 21.06 o 35 3 0 26.26 92.30 22.39 o 0 4 0 18570.58 21113.06 214.24 o 2 4 0 576.24 618.62 27.83 o 4 4 0 1179.77 1048.84 21.79 o 6 4 0 1378.22 1168.90 23.51 o 8 4 0 2030.65 2249.20 58.63 o 10 4 0 567.29 467.00 18.05 o 12 4 0 351.46 395.56 18.40 o 14 4 0 51.68 45.53 11.48 o 16 4 0 3681.07 3877.72 58.86 o 18 4 0 623.98 530.94 28.33 o 20 4 0 539.76 559.80 30.05 o 22 4 0 1452.95 1353.02 51.42 o 24 4 0 5418.70 5410.81 97.84 o 26 4 0 821.94 721.80 51.31 o 28 4 0 350.43 340.63 30.68 o 30 4 0 9.73 7.91 24.27 o 32 4 0 1.46 15.87 42.04 o 34 4 0 24.10 -17.44 28.26 o 1 5 0 59.70 62.74 8.64 o 3 5 0 276.39 340.77 20.79 o 5 5 0 1101.81 984.26 23.89 o 7 5 0 2851.29 2818.91 47.46 o 9 5 0 1072.96 953.68 25.87 o 11 5 0 163.89 149.66 12.08 o 13 5 0 2311.91 1932.62 69.19 o 15 5 0 858.61 881.12 32.90 o 17 5 0 7410.11 8106.45 160.17 o 19 5 0 1286.54 1509.26 45.80 o 21 5 0 12151.86 13094.51 127.90 o 23 5 0 748.58 773.64 39.79 o 25 5 0 4278.27 4453.23 84.13 o 27 5 0 0.58 2.07 20.00 o 29 5 0 233.38 192.48 25.76 o 31 5 0 1.44 0.80 22.30 o 33 5 0 10.20 12.00 21.91 o 0 6 0 20831.55 20872.47 583.32 o 2 6 0 52.67 32.79 18.47 o 4 6 0 2766.52 3294.97 55.79 o 6 6 0 34.63 54.67 16.61 o 8 6 0 1042.19 1035.46 33.93 o 10 6 0 48.94 29.69 11.85 o 12 6 0 247.61 286.19 19.47 o 14 6 0 56.16 82.67 14.97 o 16 6 0 1752.61 1840.90 56.47 o 18 6 0 360.36 453.56 27.53 o 20 6 0 152.65 204.92 23.13 o 22 6 0 99.19 58.42 20.87 o 24 6 0 910.68 1000.64 44.85 o 26 6 0 4.44 9.50 20.96 o 28 6 0 3.55 -7.27 20.73 o 30 6 0 2.21 5.18 21.28 o 32 6 0 59.39 87.65 25.19 o 1 7 0 263.20 296.07 17.18 o 3 7 0 558.49 614.31 23.47 o 5 7 0 313.40 355.92 24.93 o 7 7 0 1317.61 1092.25 31.20 o 9 7 0 1803.49 1702.87 39.62 o 11 7 0 1299.00 984.90 33.23 o 13 7 0 2523.78 2269.62 55.84 o 15 7 0 823.09 937.09 38.82 o 17 7 0 2529.70 2654.14 65.06 o 19 7 0 163.36 167.86 30.79 o 21 7 0 80.73 54.12 23.46 o 23 7 0 578.48 680.84 47.84 o 25 7 0 243.37 177.38 32.04 o 27 7 0 19.52 28.08 19.07 o 29 7 0 405.61 436.95 34.38 o 31 7 0 32.83 3.31 36.90 o 0 8 0 1327.56 1321.97 127.78 o 2 8 0 62.03 82.18 24.87 o 4 8 0 5133.89 5283.96 94.86 o 6 8 0 2.15 3.09 12.15 o 8 8 0 1405.97 1540.48 41.28 o 10 8 0 219.09 167.25 17.66 o 12 8 0 531.20 487.87 26.91 o 14 8 0 233.83 187.31 19.78 o 16 8 0 90.27 59.05 27.60 o 18 8 0 500.69 490.92 44.30 o 20 8 0 109.72 114.63 20.16 o 22 8 0 46.45 68.48 19.08 o 24 8 0 0.70 22.79 17.57 o 26 8 0 4.66 -18.62 18.98 o 28 8 0 0.32 14.02 21.69 o 30 8 0 48.50 -4.64 26.52 o 1 9 0 62.79 52.92 13.90 o 3 9 0 1938.73 2222.13 74.93 o 5 9 0 2025.63 2672.01 63.68 o 7 9 0 2434.43 2632.48 70.34 o 9 9 0 3052.76 3382.59 74.56 o 11 9 0 1726.91 1582.10 45.47 o 13 9 0 180.29 207.50 21.08 o 15 9 0 1.45 44.32 15.91 o 17 9 0 7.99 20.12 28.05 o 19 9 0 16.16 -10.13 19.30 o 21 9 0 0.82 -17.16 18.86 o 23 9 0 34.69 13.98 18.80 o 25 9 0 170.20 214.17 26.85 o 27 9 0 24.74 2.39 21.80 o 29 9 0 126.25 103.85 26.44 o 0 10 0 3147.09 2802.72 291.27 o 2 10 0 15.29 44.34 15.96 o 4 10 0 5198.75 5215.19 117.39 o 6 10 0 275.24 274.01 24.72 o 8 10 0 4794.64 4546.19 85.58 o 10 10 0 258.03 241.72 25.08 o 12 10 0 130.76 173.25 21.80 o 14 10 0 355.13 245.44 30.28 o 16 10 0 103.49 106.11 23.26 o 18 10 0 448.86 511.14 50.71 o 20 10 0 42.58 20.14 19.94 o 22 10 0 218.52 287.59 27.97 o 24 10 0 69.15 73.62 19.34 o 26 10 0 6.26 26.21 21.58 o 28 10 0 11.21 25.89 24.68 o 1 11 0 0.48 52.05 16.91 o 3 11 0 145.37 115.50 21.99 o 5 11 0 72.23 74.65 18.22 o 7 11 0 174.52 221.95 23.59 o 9 11 0 9.68 8.79 19.61 o 11 11 0 23.13 4.46 17.56 o 13 11 0 22.13 1.24 21.65 o 15 11 0 17.59 -20.75 20.75 o 17 11 0 84.24 126.97 21.73 o 19 11 0 53.29 26.70 32.54 o 21 11 0 91.59 92.94 22.79 o 23 11 0 37.06 49.29 23.80 o 25 11 0 2.10 14.50 23.39 o 27 11 0 13.11 45.41 39.51 o 0 12 0 724.15 737.08 151.67 o 2 12 0 4.05 9.03 17.82 o 4 12 0 981.39 1036.59 47.44 o 6 12 0 218.51 182.34 27.18 o 8 12 0 1623.13 1588.72 64.18 o 10 12 0 627.70 681.30 38.18 o 12 12 0 20.75 56.41 20.97 o 14 12 0 306.74 381.26 33.21 o 16 12 0 0.21 21.23 17.25 o 18 12 0 6.20 24.93 30.81 o 20 12 0 25.50 3.40 21.21 o 22 12 0 17.10 24.80 25.10 o 24 12 0 20.71 50.72 25.00 o 1 13 0 0.41 21.70 20.50 o 3 13 0 438.01 458.13 45.39 o 5 13 0 222.27 214.10 27.60 o 7 13 0 151.37 149.76 29.54 o 9 13 0 234.81 270.38 30.70 o 11 13 0 1.44 -22.25 22.25 o 13 13 0 10.89 15.06 19.26 o 15 13 0 12.81 -3.46 21.55 o 17 13 0 15.79 -2.18 21.96 o 19 13 0 8.60 -22.83 22.83 o 21 13 0 97.80 23.78 23.12 o 23 13 0 0.56 -9.75 26.68 o 0 14 0 237.18 227.92 47.79 o 2 14 0 22.24 40.09 23.97 o 4 14 0 175.03 187.33 39.08 o 6 14 0 34.81 94.34 28.82 o 8 14 0 31.34 48.99 26.13 o 10 14 0 45.87 53.85 23.71 o 12 14 0 3.72 -4.89 32.55 o 14 14 0 16.67 -24.16 24.16 o 16 14 0 70.27 54.64 24.55 o 18 14 0 7.95 12.51 32.07 o 20 14 0 113.11 91.00 40.84 o 1 15 0 68.11 98.93 25.94 o 3 15 0 93.41 86.00 38.13 o 5 15 0 103.35 76.09 25.99 o 7 15 0 0.48 -24.15 24.15 o 9 15 0 92.37 46.96 29.35 o 11 15 0 5.41 -20.30 20.30 o 13 15 0 0.12 -22.40 30.25 o 15 15 0 70.85 44.58 26.65 o 17 15 0 263.95 224.90 33.31 o 0 16 0 0.09 27.63 25.14 o 2 16 0 0.37 14.13 21.87 o 4 16 0 5.53 12.07 21.40 o 6 16 0 3.98 -3.60 20.47 o 8 16 0 15.99 1.78 22.77 o 10 16 0 0.08 38.27 17.02 o 12 16 0 78.32 90.50 21.14 o 14 16 0 0.07 38.61 17.90 o 1 17 0 13.07 56.90 21.58 o 3 17 0 0.30 24.13 18.96 o 5 17 0 11.46 -0.66 19.82 o 7 17 0 0.05 8.72 24.95 o -35 1 1 10.41 3.69 28.23 o -33 1 1 20.86 20.62 30.73 o -31 1 1 453.02 539.97 48.79 o -29 1 1 730.70 772.55 65.40 o -27 1 1 9063.16 10184.32 207.33 o -25 1 1 2850.04 2893.80 98.63 o -23 1 1 9529.82 10180.94 197.06 o -21 1 1 27.41 2.32 20.66 o -19 1 1 2.42 10.47 13.77 o -17 1 1 62.75 71.58 15.47 o -15 1 1 3.20 24.86 10.62 o -13 1 1 910.89 917.33 22.13 o -11 1 1 9132.79 8951.91 164.90 o -9 1 1 254.96 233.92 11.06 o -7 1 1 21780.11 20472.08 200.50 o -5 1 1 639.01 603.11 18.75 o -3 1 1 201.67 238.25 156.88 o -1 1 1 172.44 187.98 19.50 o 1 1 1 3443.78 3767.99 208.23 o 3 1 1 8941.25 8151.76 77.21 o 5 1 1 1382.55 1362.18 25.54 o 7 1 1 724.80 741.16 36.30 o 9 1 1 4987.92 4783.46 132.20 o 11 1 1 529.42 523.85 24.60 o 13 1 1 14284.19 15330.75 136.13 o 15 1 1 5280.46 5659.32 90.44 o 17 1 1 7130.47 7939.01 223.90 o 19 1 1 899.63 1143.30 98.46 o 21 1 1 75.84 43.54 24.31 o 23 1 1 10.31 18.96 32.41 o 25 1 1 49.09 63.32 26.12 o 27 1 1 89.95 44.52 27.94 o 29 1 1 11.13 1.56 29.57 o 31 1 1 58.46 70.37 33.31 o 33 1 1 137.23 173.62 42.49 o 35 1 1 39.13 64.57 26.20 o -34 2 1 0.91 -1.86 27.63 o -32 2 1 73.00 57.42 44.64 o -30 2 1 10.98 56.00 40.46 o -28 2 1 1052.00 1244.12 72.05 o -26 2 1 275.74 327.27 45.37 o -24 2 1 972.41 1136.11 63.33 o -22 2 1 84.28 91.94 28.98 o -20 2 1 285.16 400.62 44.93 o -18 2 1 241.34 308.68 46.32 o -16 2 1 1402.06 1214.15 40.86 o -14 2 1 185.16 280.71 20.47 o -12 2 1 2541.28 2506.69 50.50 o -10 2 1 660.78 569.86 23.38 o -8 2 1 1644.24 1306.04 73.49 o -6 2 1 6019.10 6381.83 60.05 o -4 2 1 4510.57 3810.65 2411.14 o -2 2 1 3783.19 4360.75 71.50 o 0 2 1 365.68 340.09 222.00 o 2 2 1 1664.92 1499.46 80.88 o 4 2 1 508.63 184.67 113.38 o 6 2 1 18829.27 20453.00 127.34 o 8 2 1 16.69 39.53 16.83 o 10 2 1 4321.89 4891.04 71.94 o 12 2 1 2004.84 1907.00 63.31 o 14 2 1 13040.47 14090.42 197.83 o 16 2 1 29.53 28.61 17.66 o 18 2 1 4433.10 4451.72 126.32 o 20 2 1 110.44 100.40 26.27 o 22 2 1 616.01 601.37 55.33 o 24 2 1 3.27 -13.89 28.92 o 26 2 1 95.46 73.29 64.08 o 28 2 1 73.56 56.57 35.09 o 30 2 1 0.63 0.67 29.09 o 32 2 1 0.20 -34.25 34.25 o 34 2 1 83.08 54.83 32.79 o -35 3 1 5.27 31.28 26.23 o -33 3 1 2.27 20.49 25.81 o -31 3 1 48.85 59.17 35.61 o -29 3 1 132.42 103.37 32.13 o -27 3 1 518.42 413.35 65.52 o -25 3 1 975.20 849.97 58.20 o -23 3 1 1083.55 882.26 64.17 o -21 3 1 24.97 18.05 18.51 o -19 3 1 311.53 261.50 30.71 o -17 3 1 20.99 -9.05 16.04 o -15 3 1 142.43 78.09 17.10 o -13 3 1 772.62 621.93 43.81 o -11 3 1 0.03 -4.39 11.69 o -9 3 1 1735.24 1482.39 44.29 o -7 3 1 9153.85 9534.43 329.17 o -5 3 1 1061.57 827.35 25.59 o -3 3 1 285134.66 261508.67 3653.20 o -1 3 1 1293.54 1808.13 1107.20 o 1 3 1 69959.23 70464.77 1056.75 o 3 3 1 767.30 739.07 86.81 o 5 3 1 5908.78 6126.77 86.73 o 7 3 1 4529.82 3743.87 101.76 o 9 3 1 1055.42 1134.15 36.02 o 11 3 1 4408.32 4361.63 73.60 o 13 3 1 11635.71 12254.54 131.91 o 15 3 1 1279.03 1307.76 49.20 o 17 3 1 133.93 170.35 23.33 o 19 3 1 227.27 247.64 32.19 o 21 3 1 1.71 15.33 20.66 o 23 3 1 781.89 571.18 45.84 o 25 3 1 273.15 210.99 34.05 o 27 3 1 974.37 1067.27 93.41 o 29 3 1 153.75 173.18 59.00 o 31 3 1 106.65 80.58 41.82 o 33 3 1 118.37 131.72 36.81 o -34 4 1 15.43 39.37 39.61 o -32 4 1 146.43 243.96 37.11 o -30 4 1 1.08 66.85 27.04 o -28 4 1 375.86 477.62 49.62 o -26 4 1 58.40 74.40 47.16 o -24 4 1 130.80 129.96 30.13 o -22 4 1 58.85 49.11 37.99 o -20 4 1 139.94 94.45 21.92 o -18 4 1 9.14 12.62 13.62 o -16 4 1 4064.61 3541.90 118.80 o -14 4 1 2020.43 1947.58 96.58 o -12 4 1 299.58 273.33 21.61 o -10 4 1 2549.52 1909.66 63.75 o -8 4 1 3211.75 3172.04 124.67 o -6 4 1 32767.26 34396.73 703.88 o -4 4 1 74389.40 72224.09 3520.24 o -2 4 1 98569.48 99992.04 3036.21 o 0 4 1 29939.11 31150.56 453.04 o 2 4 1 4793.18 5536.00 67.51 o 4 4 1 445.64 427.89 23.48 o 6 4 1 49.31 47.32 12.77 o 8 4 1 2764.33 2585.27 41.49 o 10 4 1 1017.42 1059.38 64.08 o 12 4 1 1435.37 1463.23 41.94 o 14 4 1 605.94 670.51 36.10 o 16 4 1 599.68 575.60 35.97 o 18 4 1 197.65 243.19 27.72 o 20 4 1 960.19 990.22 58.14 o 22 4 1 97.00 31.55 26.74 o 24 4 1 354.17 428.39 96.46 o 26 4 1 93.26 107.20 38.16 o 28 4 1 114.26 130.85 35.16 o 30 4 1 413.46 373.55 46.60 o 32 4 1 117.93 128.93 81.51 o 34 4 1 188.05 259.44 68.56 o -33 5 1 0.50 -21.60 25.01 o -31 5 1 26.26 6.96 31.80 o -29 5 1 5.75 21.89 45.72 o -27 5 1 93.93 132.97 43.49 o -25 5 1 32.75 46.99 30.08 o -23 5 1 20.47 -23.56 23.56 o -21 5 1 389.89 441.03 37.85 o -19 5 1 78.29 90.07 22.08 o -17 5 1 14.62 11.41 14.32 o -15 5 1 989.77 881.97 72.78 o -13 5 1 6.32 -6.97 14.98 o -11 5 1 7216.20 7841.73 151.16 o -9 5 1 3.27 -14.26 14.26 o -7 5 1 7392.16 8022.64 106.41 o -5 5 1 37.07 -0.90 39.31 o -3 5 1 21038.23 24263.90 645.90 o -1 5 1 0.91 43.99 17.20 o 1 5 1 7095.23 8299.07 273.01 o 3 5 1 333.48 364.21 27.71 o 5 5 1 60.77 29.99 15.91 o 7 5 1 39.80 28.50 13.74 o 9 5 1 1041.67 1030.30 40.41 o 11 5 1 106.50 102.29 30.56 o 13 5 1 685.51 791.92 65.51 o 15 5 1 944.94 1026.47 50.21 o 17 5 1 653.46 676.60 43.34 o 19 5 1 20.42 21.86 49.43 o 21 5 1 52.07 97.89 31.52 o 23 5 1 433.71 342.45 43.89 o 25 5 1 51.88 26.93 26.57 o 27 5 1 251.50 25.62 87.55 o 29 5 1 9.70 11.42 47.18 o 31 5 1 22.83 39.10 39.41 o 33 5 1 100.01 103.75 39.31 o -32 6 1 8.83 50.94 35.09 o -30 6 1 0.29 -5.09 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