#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229909.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_2229909_Fobs loop_ _publ_author_name 'Yao, Jin-hua' 'Guo, Bing' 'An, Kang' 'Guan, Jian-ning' _publ_section_title ; 5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-yl 2-methoxybenzoate hemihydrate ; _journal_coeditor_code BQ2283 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1046 _journal_volume 67 _journal_year 2011 _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 95.190 _cell_angle_gamma 90.000 _cell_length_a 29.8580 _cell_length_b 14.5420 _cell_length_c 7.6710 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.8291 _[local]_cod_data_source_file bq2283Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 547.30 _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 4.80 24.71 6.95 o 4 0 0 165237.33 171297.48 970.59 o 6 0 0 115.35 110.79 9.35 o 8 0 0 5662.90 5901.69 66.39 o 10 0 0 123.58 125.65 14.80 o 12 0 0 3981.38 3384.09 64.63 o 14 0 0 6380.67 5755.09 82.38 o 16 0 0 788.05 791.71 38.55 o 18 0 0 112.36 98.92 23.97 o 20 0 0 1891.71 2196.92 63.63 o 22 0 0 938.91 1004.25 57.99 o 24 0 0 27.68 116.04 42.75 o 26 0 0 2003.21 1852.82 78.59 o 28 0 0 20.81 47.18 47.18 o 30 0 0 249.23 262.68 45.19 o 32 0 0 7.64 5.28 34.34 o 34 0 0 14.86 31.17 33.57 o 1 1 0 23.96 18.18 5.09 o 3 1 0 174.98 215.88 10.49 o 5 1 0 4123.18 3659.17 41.08 o 7 1 0 13.12 21.53 9.23 o 9 1 0 274.01 314.56 17.98 o 11 1 0 588.56 575.72 26.57 o 13 1 0 320.42 341.12 23.52 o 15 1 0 199.76 188.95 20.66 o 17 1 0 175.12 145.99 20.85 o 19 1 0 233.90 204.66 27.08 o 21 1 0 0.11 18.21 27.33 o 23 1 0 138.03 161.53 39.61 o 25 1 0 24.04 6.06 42.45 o 27 1 0 56.81 89.44 41.74 o 29 1 0 17.21 69.20 34.59 o 31 1 0 56.98 46.41 38.22 o 33 1 0 56.69 22.66 40.28 o 35 1 0 2.12 35.92 35.92 o 0 2 0 54711.02 56162.30 544.01 o 2 2 0 46.72 37.03 7.60 o 4 2 0 15128.19 15681.58 87.42 o 6 2 0 30.68 38.03 9.36 o 8 2 0 5.86 1.89 11.75 o 10 2 0 367.69 346.64 17.25 o 12 2 0 158.56 129.66 14.42 o 14 2 0 103.83 132.34 20.48 o 16 2 0 283.65 291.60 29.50 o 18 2 0 62.99 5.96 20.87 o 20 2 0 526.22 614.16 42.15 o 22 2 0 98.84 51.49 36.34 o 24 2 0 1178.61 1214.51 69.60 o 26 2 0 6.67 11.97 41.88 o 28 2 0 182.94 204.07 46.65 o 30 2 0 52.41 0.00 39.04 o 32 2 0 31.35 72.94 28.65 o 34 2 0 0.01 16.53 33.06 o 1 3 0 2075.93 2154.17 28.84 o 3 3 0 4251.91 4883.27 53.90 o 5 3 0 8672.60 9423.68 78.61 o 7 3 0 1702.41 1749.05 31.24 o 9 3 0 8820.96 10315.27 90.90 o 11 3 0 3017.37 2762.99 51.21 o 13 3 0 4.26 28.30 14.15 o 15 3 0 38.10 25.74 17.16 o 17 3 0 1286.21 1219.24 40.81 o 19 3 0 956.93 976.96 47.65 o 21 3 0 6633.28 6974.92 120.25 o 23 3 0 192.67 105.48 48.22 o 25 3 0 2720.97 2929.31 92.76 o 27 3 0 50.58 43.99 43.99 o 29 3 0 109.74 36.75 36.75 o 31 3 0 33.94 16.01 37.35 o 33 3 0 11.16 39.20 34.30 o 35 3 0 28.56 4.35 34.77 o 0 4 0 15593.06 18678.16 104.58 o 2 4 0 842.29 764.24 19.42 o 4 4 0 1492.00 1135.74 34.52 o 6 4 0 1668.34 1827.29 36.74 o 8 4 0 1557.22 1624.25 46.90 o 10 4 0 450.23 458.72 26.63 o 12 4 0 310.76 372.84 25.81 o 14 4 0 32.76 11.36 19.88 o 16 4 0 3238.68 3752.97 77.12 o 18 4 0 510.89 614.34 40.57 o 20 4 0 504.61 539.53 47.17 o 22 4 0 1413.93 1271.08 65.79 o 24 4 0 4963.46 5972.67 126.18 o 26 4 0 683.55 734.35 58.98 o 28 4 0 315.32 328.75 45.73 o 30 4 0 4.46 21.74 32.61 o 32 4 0 6.81 15.13 35.29 o 34 4 0 11.04 52.09 33.97 o 1 5 0 0.31 0.65 14.63 o 3 5 0 347.23 339.69 22.64 o 5 5 0 910.65 1089.08 36.97 o 7 5 0 2791.23 2736.60 49.28 o 9 5 0 1172.79 1375.03 37.58 o 11 5 0 129.69 124.51 17.98 o 13 5 0 2560.91 2788.22 52.37 o 15 5 0 891.94 856.36 43.10 o 17 5 0 8345.00 8019.03 115.01 o 19 5 0 1240.30 1478.56 63.77 o 21 5 0 12617.45 13952.49 172.87 o 23 5 0 804.53 865.00 59.03 o 25 5 0 4341.08 4578.73 115.06 o 27 5 0 0.01 0.00 37.80 o 29 5 0 256.26 308.23 44.94 o 31 5 0 3.28 23.37 31.16 o 33 5 0 1.07 25.83 37.57 o 0 6 0 22594.37 19462.16 129.82 o 2 6 0 50.59 21.08 15.05 o 4 6 0 2875.28 3343.09 61.36 o 6 6 0 57.74 46.29 19.84 o 8 6 0 1231.48 1424.24 45.52 o 10 6 0 189.48 114.50 21.97 o 12 6 0 118.52 137.84 30.29 o 14 6 0 39.95 35.41 23.61 o 16 6 0 1573.15 1730.83 61.09 o 18 6 0 306.90 287.97 40.54 o 20 6 0 209.27 182.57 40.57 o 22 6 0 81.57 98.71 34.83 o 24 6 0 896.34 918.12 66.60 o 26 6 0 5.06 5.72 42.93 o 28 6 0 9.14 25.08 33.44 o 30 6 0 0.13 26.58 34.56 o 32 6 0 45.94 59.17 36.98 o 1 7 0 433.20 422.84 22.98 o 3 7 0 644.20 652.80 30.79 o 5 7 0 497.84 505.73 35.52 o 7 7 0 1381.01 1244.08 45.83 o 9 7 0 1512.18 1875.89 58.11 o 11 7 0 1387.16 1149.36 50.25 o 13 7 0 2466.17 2347.90 67.07 o 15 7 0 869.28 982.31 50.60 o 17 7 0 2495.42 2397.76 76.12 o 19 7 0 197.40 263.65 37.66 o 21 7 0 129.98 163.91 40.26 o 23 7 0 643.26 689.76 51.30 o 25 7 0 324.80 395.88 47.72 o 27 7 0 19.98 16.41 35.54 o 29 7 0 441.46 345.54 52.35 o 31 7 0 45.83 73.41 36.70 o 0 8 0 1376.76 1150.59 42.20 o 2 8 0 74.42 62.45 20.82 o 4 8 0 5328.59 5426.86 90.76 o 6 8 0 1.76 6.45 22.59 o 8 8 0 1660.40 1542.67 55.21 o 10 8 0 227.54 189.05 32.05 o 12 8 0 583.87 478.63 37.54 o 14 8 0 230.61 185.83 33.51 o 16 8 0 110.66 136.79 32.71 o 18 8 0 522.87 437.16 46.63 o 20 8 0 125.51 120.31 34.37 o 22 8 0 53.99 59.11 36.59 o 24 8 0 0.68 11.02 38.58 o 26 8 0 4.81 13.36 32.08 o 28 8 0 1.70 17.89 35.79 o 30 8 0 22.40 35.92 35.92 o 1 9 0 120.30 78.88 23.37 o 3 9 0 2101.05 2465.89 67.14 o 5 9 0 2185.78 2178.08 72.66 o 7 9 0 2593.28 2948.83 77.19 o 9 9 0 3283.94 3724.13 86.76 o 11 9 0 1771.38 1829.21 66.46 o 13 9 0 189.57 241.09 33.99 o 15 9 0 0.68 33.10 27.08 o 17 9 0 8.59 41.02 32.23 o 19 9 0 5.90 42.83 28.56 o 21 9 0 2.64 25.04 33.39 o 23 9 0 23.93 8.11 35.13 o 25 9 0 128.30 169.37 39.08 o 27 9 0 24.05 22.33 34.74 o 29 9 0 101.22 155.47 37.12 o 0 10 0 3473.49 2715.54 72.69 o 2 10 0 15.52 24.04 27.04 o 4 10 0 5666.50 5681.05 105.32 o 6 10 0 287.34 344.55 37.93 o 8 10 0 5153.02 4764.57 104.96 o 10 10 0 221.82 160.93 44.18 o 12 10 0 95.98 164.09 34.06 o 14 10 0 391.46 406.82 39.20 o 16 10 0 103.37 114.16 35.12 o 18 10 0 464.37 416.82 51.04 o 20 10 0 43.67 16.45 35.63 o 22 10 0 253.12 203.40 42.26 o 24 10 0 51.27 30.33 30.33 o 26 10 0 21.42 62.22 28.71 o 28 10 0 20.16 51.23 28.96 o 1 11 0 0.91 5.96 26.82 o 3 11 0 112.95 91.46 36.58 o 5 11 0 98.25 62.02 31.01 o 7 11 0 203.72 165.56 40.61 o 9 11 0 0.74 9.33 34.21 o 11 11 0 12.12 18.37 33.67 o 13 11 0 25.06 32.85 32.85 o 15 11 0 11.64 34.72 31.83 o 17 11 0 104.65 53.03 36.28 o 19 11 0 65.84 93.85 34.85 o 21 11 0 99.44 146.15 35.89 o 23 11 0 34.05 17.04 34.09 o 25 11 0 3.93 32.02 34.31 o 27 11 0 14.15 25.38 33.85 o 0 12 0 771.55 606.79 47.36 o 2 12 0 5.05 6.01 30.06 o 4 12 0 1087.90 1124.69 60.79 o 6 12 0 261.43 204.52 42.73 o 8 12 0 1750.84 1691.61 72.89 o 10 12 0 695.32 699.95 50.85 o 12 12 0 10.90 61.28 37.93 o 14 12 0 407.34 480.09 45.18 o 16 12 0 0.03 8.14 32.57 o 18 12 0 34.73 72.63 33.72 o 20 12 0 24.07 19.70 34.49 o 22 12 0 65.19 46.41 34.80 o 24 12 0 29.90 41.08 32.43 o 26 12 0 0.76 1.98 31.73 o 1 13 0 0.71 5.91 32.49 o 3 13 0 577.23 501.82 44.54 o 5 13 0 214.20 207.70 41.54 o 7 13 0 182.62 150.05 35.31 o 9 13 0 252.17 179.29 46.27 o 11 13 0 7.40 30.98 33.79 o 13 13 0 9.44 27.18 35.35 o 15 13 0 21.36 31.25 31.25 o 17 13 0 13.61 4.95 37.12 o 19 13 0 15.42 2.34 32.68 o 21 13 0 69.37 26.18 34.91 o 23 13 0 1.09 32.23 32.23 o 0 14 0 186.30 201.24 43.12 o 2 14 0 24.73 21.97 6.84 o 4 14 0 165.22 108.71 42.90 o 6 14 0 27.36 8.47 39.53 o 8 14 0 39.43 27.64 33.16 o 10 14 0 46.55 69.74 34.87 o 12 14 0 2.40 46.43 30.95 o 14 14 0 35.22 39.35 31.96 o 16 14 0 77.72 81.35 34.85 o 18 14 0 29.82 28.29 32.64 o 20 14 0 108.40 64.52 34.27 o 1 15 0 91.79 21.98 41.20 o 3 15 0 146.69 133.34 38.10 o 5 15 0 111.21 179.14 34.75 o 7 15 0 4.62 39.07 39.07 o 9 15 0 116.13 117.44 37.73 o 11 15 0 1.73 12.04 28.88 o 13 15 0 0.51 29.66 31.94 o 15 15 0 88.79 14.99 34.26 o 17 15 0 267.64 275.91 37.79 o 0 16 0 0.08 58.98 30.77 o 2 16 0 0.37 17.75 40.57 o 4 16 0 6.87 47.17 32.27 o 6 16 0 5.79 7.22 31.31 o 8 16 0 21.01 9.25 32.38 o 10 16 0 0.19 22.00 35.20 o 12 16 0 78.82 86.99 29.00 o 14 16 0 0.61 46.29 27.00 o 1 17 0 22.20 68.80 34.39 o 3 17 0 3.88 56.05 31.39 o 5 17 0 16.22 6.50 32.51 o 7 17 0 5.33 47.64 31.07 o -35 1 1 8.15 18.20 29.57 o -33 1 1 16.23 35.19 30.17 o -31 1 1 541.97 438.55 51.12 o -29 1 1 739.39 812.41 67.38 o -27 1 1 9822.91 10671.75 172.26 o -25 1 1 3121.72 3284.04 101.18 o -23 1 1 10494.06 11397.01 155.33 o -21 1 1 63.10 8.51 25.54 o -19 1 1 13.06 25.07 19.49 o -17 1 1 20.40 48.39 13.29 o -15 1 1 13.38 18.69 13.35 o -13 1 1 675.50 922.07 23.60 o -11 1 1 8022.53 9621.53 85.36 o -9 1 1 122.18 194.47 10.26 o -7 1 1 23737.07 22706.79 108.16 o -5 1 1 1002.98 918.30 13.24 o -3 1 1 110.28 121.27 14.59 o -1 1 1 182.15 177.09 9.17 o 1 1 1 3260.02 3677.02 47.20 o 3 1 1 9218.45 8860.00 52.65 o 5 1 1 1454.89 1536.30 23.96 o 7 1 1 747.43 636.88 32.58 o 9 1 1 4933.98 4577.68 62.23 o 11 1 1 723.26 609.83 27.03 o 13 1 1 13980.72 15213.72 128.93 o 15 1 1 5379.11 5737.30 86.46 o 17 1 1 7370.34 7812.63 108.24 o 19 1 1 971.69 1080.08 47.94 o 21 1 1 7.93 44.60 25.08 o 23 1 1 34.92 41.11 24.66 o 25 1 1 30.49 42.74 29.38 o 27 1 1 86.53 87.42 30.86 o 29 1 1 56.96 21.90 31.64 o 31 1 1 33.73 49.58 31.55 o 33 1 1 153.42 121.72 34.53 o 35 1 1 20.74 24.73 26.50 o -34 2 1 4.31 54.49 30.80 o -32 2 1 98.80 38.63 36.05 o -30 2 1 30.15 78.86 43.50 o -28 2 1 1193.61 1298.87 75.75 o -26 2 1 320.24 238.73 54.00 o -24 2 1 1138.93 1135.62 65.29 o -22 2 1 95.76 103.85 33.68 o -20 2 1 329.05 405.03 33.06 o -18 2 1 317.75 331.49 26.95 o -16 2 1 1694.39 1341.26 42.16 o -14 2 1 110.75 153.04 20.68 o -12 2 1 1918.07 2491.24 48.54 o -10 2 1 648.53 535.05 23.04 o -8 2 1 2139.82 1772.47 39.35 o -6 2 1 6670.96 7194.49 63.89 o -4 2 1 5523.08 5992.44 54.01 o -2 2 1 3716.07 3786.73 48.48 o 0 2 1 346.27 398.18 13.71 o 2 2 1 1860.22 1435.67 26.28 o 4 2 1 607.20 538.79 16.59 o 6 2 1 19217.12 18891.71 115.06 o 8 2 1 12.03 15.33 4.80 o 10 2 1 3868.49 4849.30 68.96 o 12 2 1 1745.73 1808.90 48.97 o 14 2 1 12548.97 14687.15 135.07 o 16 2 1 0.18 0.00 26.60 o 18 2 1 3834.46 4560.19 90.39 o 20 2 1 79.21 71.87 25.87 o 22 2 1 477.58 491.35 42.35 o 24 2 1 2.29 2.84 24.79 o 26 2 1 83.20 23.92 34.56 o 28 2 1 90.76 80.92 35.40 o 30 2 1 0.62 33.04 33.04 o 32 2 1 0.61 17.20 30.09 o 34 2 1 87.83 79.71 34.16 o -35 3 1 6.76 15.35 32.91 o -33 3 1 4.14 26.79 34.11 o -31 3 1 105.01 83.70 39.23 o -29 3 1 123.67 24.61 43.76 o -27 3 1 783.68 797.16 67.22 o -25 3 1 942.79 880.39 59.25 o -23 3 1 1539.54 1609.64 64.60 o -21 3 1 42.67 22.19 27.74 o -19 3 1 386.31 365.40 29.99 o -17 3 1 30.38 24.12 18.76 o -15 3 1 171.90 124.25 18.51 o -13 3 1 616.49 607.98 28.95 o -11 3 1 8.23 0.00 13.29 o -9 3 1 1523.67 1596.50 38.33 o -7 3 1 10725.41 10443.54 86.10 o -5 3 1 1112.33 937.28 29.94 o -3 3 1 299538.31 300197.84 1726.03 o -1 3 1 1471.27 1312.81 38.22 o 1 3 1 71693.48 69302.41 818.84 o 3 3 1 667.34 674.63 16.06 o 5 3 1 5773.68 6202.97 77.35 o 7 3 1 4480.06 4717.15 57.50 o 9 3 1 1045.82 1114.07 34.71 o 11 3 1 4137.41 4215.21 68.49 o 13 3 1 10996.76 12592.41 125.89 o 15 3 1 1203.82 1400.10 51.52 o 17 3 1 148.76 167.53 23.93 o 19 3 1 256.31 294.94 32.45 o 21 3 1 15.11 17.38 28.97 o 23 3 1 755.26 729.46 45.26 o 25 3 1 188.53 166.89 38.30 o 27 3 1 880.40 812.41 52.24 o 29 3 1 79.63 78.47 36.78 o 31 3 1 103.53 67.56 38.28 o 33 3 1 147.85 140.78 36.20 o -34 4 1 43.10 58.75 36.15 o -32 4 1 229.01 166.19 42.17 o -30 4 1 2.65 13.21 34.33 o -28 4 1 383.29 428.31 52.16 o -26 4 1 55.84 84.07 36.42 o -24 4 1 138.78 112.81 33.84 o -22 4 1 44.02 109.66 28.12 o -20 4 1 166.55 122.67 27.88 o -18 4 1 2.92 38.65 19.33 o -16 4 1 4368.62 3848.55 76.81 o -14 4 1 2318.72 2004.25 52.16 o -12 4 1 511.64 435.30 22.22 o -10 4 1 2784.76 2168.28 48.37 o -8 4 1 4014.75 3282.19 67.44 o -6 4 1 34762.11 38238.11 176.63 o -4 4 1 79909.91 75029.06 973.17 o -2 4 1 98563.23 101420.62 1082.79 o 0 4 1 29557.97 30149.31 100.38 o 2 4 1 4448.38 5026.81 61.75 o 4 4 1 557.93 601.62 22.20 o 6 4 1 40.88 19.09 19.09 o 8 4 1 2475.06 2389.19 41.11 o 10 4 1 1081.69 1060.43 37.64 o 12 4 1 1115.49 1191.51 40.44 o 14 4 1 527.50 687.53 37.00 o 16 4 1 607.11 625.60 39.67 o 18 4 1 245.84 229.04 33.15 o 20 4 1 923.72 966.37 50.39 o 22 4 1 25.59 14.49 31.87 o 24 4 1 342.48 367.84 42.12 o 26 4 1 67.39 24.20 32.26 o 28 4 1 76.16 55.75 38.01 o 30 4 1 311.70 276.38 39.82 o 32 4 1 100.58 65.41 31.65 o 34 4 1 148.94 189.50 36.79 o -33 5 1 2.02 52.92 27.62 o -31 5 1 46.88 60.19 32.60 o -29 5 1 9.79 23.92 34.55 o -27 5 1 76.83 137.88 38.61 o -25 5 1 38.82 30.97 33.78 o -23 5 1 30.92 45.47 31.26 o -21 5 1 371.78 373.13 37.03 o -19 5 1 68.77 65.46 28.47 o -17 5 1 0.12 22.78 22.78 o -15 5 1 990.40 1104.12 45.77 o -13 5 1 22.84 31.81 23.13 o -11 5 1 7489.45 8886.87 105.87 o -9 5 1 19.32 8.97 17.96 o -7 5 1 7391.76 6880.18 96.57 o -5 5 1 78.26 62.83 17.96 o -3 5 1 20792.16 24381.60 143.99 o -1 5 1 13.66 20.51 20.51 o 1 5 1 7079.61 7799.56 81.15 o 3 5 1 354.50 349.99 27.97 o 5 5 1 66.33 47.56 15.85 o 7 5 1 30.94 25.47 19.10 o 9 5 1 1293.59 1031.60 38.09 o 11 5 1 40.39 50.49 25.25 o 13 5 1 671.37 733.67 40.76 o 15 5 1 1009.34 1007.55 46.65 o 17 5 1 622.27 673.63 43.06 o 19 5 1 17.66 12.12 30.29 o 21 5 1 52.04 74.13 35.58 o 23 5 1 361.96 374.07 48.91 o 25 5 1 15.54 38.65 38.65 o 27 5 1 206.67 122.72 41.77 o 29 5 1 0.57 7.27 33.92 o 31 5 1 33.23 2.19 35.15 o 33 5 1 109.78 86.99 30.93 o -32 6 1 16.08 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