#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234557.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_2234557_Fobs loop_ _publ_author_name 'Zhi, Shuang' 'Zheng, Guo' 'Liu, Ying' 'Liu, Deng-Ke' _publ_section_title ; 1-(4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-5-yl)-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone ; _journal_coeditor_code CV5266 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1293 _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 92.985 _cell_angle_gamma 90.000 _cell_length_a 32.6920 _cell_length_b 6.3772 _cell_length_c 18.2155 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7599 _[local]_cod_data_source_file cv5266Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.16 _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 3055.44 150.67 139.62 o 4 0 0 3368.88 3523.12 31.81 o 6 0 0 21070.34 19359.45 198.95 o 8 0 0 57051.16 52155.80 380.44 o 10 0 0 0.73 5.73 3.81 o 12 0 0 28341.53 27279.64 279.51 o 14 0 0 4774.52 5166.48 49.47 o 16 0 0 361.29 332.68 13.93 o 18 0 0 123.15 147.81 18.94 o 20 0 0 27002.79 28495.16 351.92 o 22 0 0 9565.49 10638.79 228.10 o 24 0 0 564.17 781.40 31.37 o 26 0 0 2619.99 2680.22 94.36 o 28 0 0 351.36 397.25 40.76 o 30 0 0 29.86 55.24 19.96 o 32 0 0 366.40 339.71 30.72 o 34 0 0 2482.03 2642.72 95.22 o 36 0 0 668.38 679.93 52.85 o 38 0 0 4543.85 4926.42 208.16 o 40 0 0 2537.15 2676.71 119.36 o 42 0 0 999.76 1053.14 82.49 o 1 1 0 17960.97 16987.23 141.61 o 3 1 0 35506.24 33277.88 248.63 o 5 1 0 2219.59 2266.35 19.52 o 7 1 0 2987.56 2957.45 17.29 o 9 1 0 625.98 704.58 10.59 o 11 1 0 1521.10 1426.00 13.36 o 13 1 0 141.70 167.99 6.43 o 15 1 0 290.97 310.23 9.19 o 17 1 0 1174.51 1193.39 20.83 o 19 1 0 1307.52 1383.69 20.12 o 21 1 0 2021.60 2263.19 37.16 o 23 1 0 1132.51 1113.64 27.49 o 25 1 0 9.67 11.10 5.71 o 27 1 0 1236.27 1154.94 31.47 o 29 1 0 961.55 1019.59 26.90 o 31 1 0 576.55 567.32 22.79 o 33 1 0 164.48 155.04 47.01 o 35 1 0 1557.42 1507.11 46.56 o 37 1 0 1603.65 1668.16 58.02 o 39 1 0 0.80 12.01 9.81 o 41 1 0 45.54 55.57 29.65 o 0 2 0 1244.60 1231.72 18.84 o 2 2 0 7385.85 7773.71 45.20 o 4 2 0 6115.73 5556.44 46.01 o 6 2 0 2038.05 2318.54 24.37 o 8 2 0 4837.04 5089.21 39.66 o 10 2 0 2365.01 2122.41 18.64 o 12 2 0 245.50 261.32 7.89 o 14 2 0 2886.36 3143.36 26.22 o 16 2 0 17327.08 17453.61 138.27 o 18 2 0 6578.06 6229.93 153.84 o 20 2 0 1443.09 1323.85 28.91 o 22 2 0 53.98 33.61 8.41 o 24 2 0 2242.90 2232.99 32.15 o 26 2 0 546.80 473.70 15.44 o 28 2 0 7843.17 8167.81 128.30 o 30 2 0 1387.65 1402.49 40.76 o 32 2 0 810.28 788.56 30.91 o 34 2 0 473.02 490.66 28.83 o 36 2 0 256.46 208.10 23.21 o 38 2 0 2708.50 2729.81 119.10 o 40 2 0 493.91 451.24 40.61 o 1 3 0 2442.83 2456.04 23.46 o 3 3 0 17163.31 18510.89 157.03 o 5 3 0 978.14 909.37 19.15 o 7 3 0 123.97 104.06 11.60 o 9 3 0 2437.10 2940.60 73.51 o 11 3 0 258.81 224.90 7.35 o 13 3 0 3291.09 3312.63 41.05 o 15 3 0 325.71 302.53 9.95 o 17 3 0 937.08 969.49 20.96 o 19 3 0 9.16 9.45 4.66 o 21 3 0 150.24 154.69 12.73 o 23 3 0 63.08 66.20 14.97 o 25 3 0 36.41 46.06 14.42 o 27 3 0 840.27 838.11 24.37 o 29 3 0 69.31 69.39 25.66 o 31 3 0 1382.00 1427.40 50.80 o 33 3 0 579.94 577.60 43.09 o 35 3 0 102.79 77.98 41.30 o 37 3 0 1021.25 1016.69 48.87 o 39 3 0 260.14 254.17 53.22 o 0 4 0 13652.00 15605.73 156.28 o 2 4 0 9115.07 9393.76 133.81 o 4 4 0 2215.14 2111.42 30.35 o 6 4 0 1255.80 1339.85 25.45 o 8 4 0 13.58 18.80 5.68 o 10 4 0 780.10 802.31 25.62 o 12 4 0 283.74 270.29 15.09 o 14 4 0 1479.05 1461.15 37.95 o 16 4 0 139.36 104.98 17.77 o 18 4 0 8409.37 8169.21 112.04 o 20 4 0 2248.03 2324.73 45.65 o 22 4 0 83.74 64.35 21.00 o 24 4 0 258.89 296.21 14.73 o 26 4 0 579.22 519.61 22.19 o 28 4 0 823.58 855.33 35.68 o 30 4 0 943.08 918.31 55.11 o 32 4 0 13.57 28.45 37.02 o 34 4 0 112.99 106.57 73.07 o 36 4 0 382.35 392.83 50.73 o 1 5 0 1427.63 1401.10 36.29 o 3 5 0 930.03 872.50 27.74 o 5 5 0 639.41 656.11 20.92 o 7 5 0 68.74 53.71 13.76 o 9 5 0 7.77 5.33 5.66 o 11 5 0 2989.88 2936.79 79.72 o 13 5 0 928.33 972.51 40.32 o 15 5 0 1.06 9.01 9.85 o 17 5 0 211.37 204.79 48.76 o 19 5 0 3784.18 3893.19 77.94 o 21 5 0 1233.86 1259.64 53.25 o 23 5 0 866.28 820.42 47.59 o 25 5 0 220.54 192.91 62.72 o 27 5 0 272.04 340.29 108.34 o 29 5 0 71.51 66.83 29.98 o 31 5 0 927.64 757.48 64.94 o 33 5 0 48.25 35.16 21.07 o 0 6 0 524.58 609.30 42.02 o 2 6 0 2280.35 2277.46 64.38 o 4 6 0 2.75 4.14 11.93 o 6 6 0 271.14 245.29 30.83 o 8 6 0 630.42 541.05 27.21 o 10 6 0 147.89 143.08 19.44 o 12 6 0 573.92 605.79 42.57 o 14 6 0 27.22 44.90 16.55 o 16 6 0 469.53 522.67 35.81 o 18 6 0 286.67 287.45 32.61 o 20 6 0 18.70 24.36 13.41 o 22 6 0 861.27 879.68 39.60 o 24 6 0 74.26 59.88 44.13 o 26 6 0 438.43 458.07 47.06 o 28 6 0 89.56 61.67 39.76 o 30 6 0 308.94 287.33 118.04 o 1 7 0 747.87 737.72 38.78 o 3 7 0 533.25 484.57 33.47 o 5 7 0 317.41 282.73 25.43 o 7 7 0 835.41 925.54 52.40 o 9 7 0 629.28 619.08 59.45 o 11 7 0 5.94 10.98 12.45 o 13 7 0 468.87 468.05 39.11 o 15 7 0 758.74 738.37 53.58 o 17 7 0 16.64 15.85 14.99 o 19 7 0 32.50 28.10 20.82 o 21 7 0 2171.55 2448.02 145.54 o 23 7 0 11.01 24.41 29.28 o 0 8 0 538.81 642.13 78.02 o 2 8 0 628.48 642.02 56.84 o 4 8 0 532.73 533.63 39.40 o 6 8 0 748.60 766.61 58.28 o 8 8 0 225.98 252.87 58.68 o 10 8 0 54.62 28.58 18.31 o 12 8 0 11.20 18.19 14.49 o -41 1 1 19.52 24.48 21.03 o -39 1 1 1640.44 1612.81 70.11 o -37 1 1 803.75 912.87 48.80 o -35 1 1 282.12 295.07 24.62 o -33 1 1 77.45 86.09 32.12 o -31 1 1 142.37 101.95 25.92 o -29 1 1 3979.10 4012.37 73.97 o -27 1 1 181.44 184.75 12.69 o -25 1 1 5243.93 5093.07 166.95 o -23 1 1 376.81 381.10 18.87 o -21 1 1 4000.15 3910.81 48.98 o -19 1 1 4.80 9.37 2.83 o -17 1 1 13181.18 13454.53 129.07 o -15 1 1 3466.68 3899.52 32.31 o -13 1 1 3244.37 3642.76 26.34 o -11 1 1 3995.40 4217.24 25.67 o -9 1 1 21589.60 20364.55 169.48 o -7 1 1 9077.16 9380.10 80.56 o -5 1 1 23373.90 21838.64 136.70 o -3 1 1 6018.83 5822.83 56.01 o -1 1 1 29879.26 28568.98 218.87 o 1 1 1 5935.23 5633.82 34.98 o 3 1 1 668.55 569.26 8.26 o 5 1 1 12797.93 12829.73 88.18 o 7 1 1 1972.91 1744.38 19.16 o 9 1 1 16406.93 16453.33 114.00 o 11 1 1 1726.46 1631.32 14.87 o 13 1 1 6383.91 6469.50 39.48 o 15 1 1 6316.78 6364.39 49.80 o 17 1 1 7428.33 8116.61 38.95 o 19 1 1 4.86 18.62 4.58 o 21 1 1 6911.63 6940.74 74.97 o 23 1 1 1158.38 1125.36 26.28 o 25 1 1 1287.28 1259.09 25.21 o 27 1 1 3489.97 3320.03 135.15 o 29 1 1 3213.76 3403.67 63.95 o 31 1 1 307.43 323.50 28.30 o 33 1 1 3079.46 3320.40 58.69 o 35 1 1 717.35 652.33 38.71 o 37 1 1 2320.58 2510.14 87.95 o 39 1 1 1084.82 1169.71 61.93 o 41 1 1 1304.00 1251.08 152.86 o -40 2 1 1493.20 1570.20 70.12 o -38 2 1 51.32 56.36 28.80 o -36 2 1 278.38 311.91 28.25 o -34 2 1 1403.65 1292.43 45.90 o -32 2 1 1625.97 1581.30 89.50 o -30 2 1 203.08 185.09 17.39 o -28 2 1 116.23 126.12 28.50 o -26 2 1 258.54 293.99 18.72 o -24 2 1 1967.63 1967.79 78.63 o -22 2 1 1725.44 1660.51 31.74 o -20 2 1 1162.83 1129.66 24.05 o -18 2 1 3269.11 3406.30 45.89 o -16 2 1 20068.81 21425.27 127.80 o -14 2 1 3274.35 3737.27 39.93 o -12 2 1 1150.09 1444.09 17.21 o -10 2 1 4017.43 4004.55 33.81 o -8 2 1 85.68 110.92 4.13 o -6 2 1 1715.28 1627.68 20.84 o -4 2 1 10331.08 9868.10 75.33 o -2 2 1 2.66 6.49 2.16 o 0 2 1 4069.78 4057.51 25.41 o 2 2 1 4.49 3.03 1.46 o 4 2 1 752.34 744.84 12.64 o 6 2 1 1099.66 1061.58 14.37 o 8 2 1 1971.63 2258.94 19.90 o 10 2 1 709.65 813.82 12.36 o 12 2 1 415.58 460.51 9.94 o 14 2 1 0.40 8.83 3.08 o 16 2 1 343.97 341.46 10.80 o 18 2 1 436.88 429.63 11.21 o 20 2 1 89.91 79.95 11.78 o 22 2 1 9628.38 9898.58 85.03 o 24 2 1 192.04 160.12 10.17 o 26 2 1 381.39 353.68 15.96 o 28 2 1 284.43 300.32 15.29 o 30 2 1 994.58 1005.96 34.63 o 32 2 1 447.65 456.72 25.07 o 34 2 1 273.73 279.41 21.39 o 36 2 1 287.95 286.64 37.62 o 38 2 1 462.19 502.44 42.63 o 40 2 1 110.71 90.29 58.22 o -39 3 1 0.68 9.78 12.88 o -37 3 1 105.42 75.29 51.63 o -35 3 1 693.47 593.76 37.79 o -33 3 1 145.23 132.76 53.92 o -31 3 1 187.19 161.48 53.02 o -29 3 1 415.91 413.17 19.29 o -27 3 1 565.99 558.79 20.00 o -25 3 1 1316.18 1422.70 28.45 o -23 3 1 9530.62 9845.98 153.95 o -21 3 1 9258.68 9534.36 72.59 o -19 3 1 1190.62 1159.12 24.92 o -17 3 1 414.62 457.32 12.72 o -15 3 1 655.86 520.77 14.22 o -13 3 1 1495.91 1522.90 22.65 o -11 3 1 483.69 496.45 12.73 o -9 3 1 5619.70 5598.68 79.81 o -7 3 1 3924.80 4212.47 85.10 o -5 3 1 1373.04 1415.33 26.27 o -3 3 1 3345.19 3779.91 53.52 o -1 3 1 21310.14 22476.66 145.89 o 1 3 1 9109.33 9630.12 95.54 o 3 3 1 540.25 626.82 14.53 o 5 3 1 2103.30 2491.60 39.17 o 7 3 1 543.47 482.61 13.58 o 9 3 1 1796.45 1936.47 29.97 o 11 3 1 13188.37 13610.14 168.68 o 13 3 1 900.64 718.22 13.42 o 15 3 1 1380.12 1342.10 24.94 o 17 3 1 2271.23 2293.06 32.25 o 19 3 1 6813.15 6790.95 152.95 o 21 3 1 934.93 884.04 60.72 o 23 3 1 2194.78 2213.09 39.83 o 25 3 1 109.70 114.10 11.16 o 27 3 1 521.49 489.22 24.96 o 29 3 1 93.25 76.30 30.00 o 31 3 1 27.01 18.54 9.00 o 33 3 1 731.14 748.41 39.59 o 35 3 1 45.05 17.96 13.90 o 37 3 1 195.64 208.68 41.47 o 39 3 1 65.30 73.86 54.44 o -36 4 1 103.31 100.36 51.39 o -34 4 1 14.39 21.97 22.99 o -32 4 1 200.06 187.73 68.36 o -30 4 1 69.27 69.59 43.84 o -28 4 1 488.23 545.16 32.09 o -26 4 1 1042.17 1128.54 32.76 o -24 4 1 709.17 641.43 26.44 o -22 4 1 9758.22 9039.76 359.31 o -20 4 1 289.06 262.17 19.07 o -18 4 1 958.90 1027.38 22.26 o -16 4 1 1607.10 1592.25 24.38 o -14 4 1 1688.08 1773.74 45.29 o -12 4 1 156.59 111.52 10.43 o -10 4 1 198.98 220.70 12.47 o -8 4 1 1160.73 1084.94 24.89 o -6 4 1 5951.48 6440.31 57.36 o -4 4 1 3151.36 3594.62 41.45 o -2 4 1 3527.46 3659.83 37.55 o 0 4 1 2043.44 2476.85 33.03 o 2 4 1 3004.10 2992.49 46.17 o 4 4 1 9570.63 10874.62 120.04 o 6 4 1 3261.95 3132.35 60.88 o 8 4 1 3132.08 3091.86 92.28 o 10 4 1 3052.43 2896.74 61.21 o 12 4 1 356.08 304.31 17.56 o 14 4 1 2147.76 2091.89 51.57 o 16 4 1 7718.01 7388.49 169.29 o 18 4 1 4961.63 4619.69 92.05 o 20 4 1 16332.41 16513.87 303.69 o 22 4 1 3573.74 3288.70 127.45 o 24 4 1 283.84 250.81 14.95 o 26 4 1 294.61 336.11 22.31 o 28 4 1 1274.38 1388.88 62.31 o 30 4 1 834.39 835.50 52.04 o 32 4 1 143.48 99.68 56.45 o 34 4 1 211.48 169.20 110.54 o 36 4 1 164.87 96.63 99.79 o -33 5 1 51.28 41.29 25.43 o -31 5 1 332.95 301.23 43.44 o -29 5 1 410.48 443.40 40.53 o -27 5 1 266.57 223.07 99.86 o -25 5 1 11.07 9.66 8.40 o -23 5 1 104.57 106.70 36.03 o -21 5 1 728.90 709.81 38.96 o -19 5 1 459.92 486.76 32.85 o -17 5 1 2.85 6.30 9.86 o -15 5 1 2118.48 2113.17 41.01 o -13 5 1 3237.70 3198.55 68.68 o -11 5 1 376.20 385.75 20.95 o -9 5 1 339.91 340.61 15.68 o -7 5 1 210.16 203.31 16.34 o -5 5 1 117.08 121.49 14.96 o -3 5 1 1394.12 1222.61 27.21 o -1 5 1 643.67 706.64 20.24 o 1 5 1 129.17 175.65 13.38 o 3 5 1 285.91 316.12 17.58 o 5 5 1 16.87 25.29 8.85 o 7 5 1 1317.43 1322.02 36.21 o 9 5 1 1090.17 1131.45 43.14 o 11 5 1 66.55 80.33 28.65 o 13 5 1 821.98 820.06 35.82 o 15 5 1 2746.59 2805.30 74.18 o 17 5 1 1328.38 1355.13 45.38 o 19 5 1 54.98 52.15 23.05 o 21 5 1 1175.46 1180.14 44.08 o 23 5 1 183.70 199.95 22.27 o 25 5 1 72.68 84.97 45.24 o 27 5 1 93.87 80.98 42.71 o 29 5 1 149.98 123.13 78.32 o 31 5 1 166.59 92.33 72.95 o 33 5 1 170.85 175.34 46.99 o -30 6 1 774.44 815.38 77.98 o -28 6 1 170.07 84.49 78.13 o -26 6 1 695.83 688.79 58.38 o -24 6 1 1360.06 1437.67 76.01 o -22 6 1 583.87 524.65 40.60 o -20 6 1 207.45 209.93 66.80 o -18 6 1 786.90 892.35 38.31 o -16 6 1 202.78 182.06 52.99 o -14 6 1 640.70 636.81 34.30 o -12 6 1 9.91 11.44 10.65 o -10 6 1 260.75 325.87 26.56 o -8 6 1 200.91 187.33 17.12 o -6 6 1 1501.82 1440.86 40.11 o -4 6 1 329.83 300.18 20.99 o -2 6 1 1807.63 1845.41 52.77 o 0 6 1 2193.69 2134.65 58.32 o 2 6 1 3344.31 3567.64 81.51 o 4 6 1 651.75 621.20 33.05 o 6 6 1 822.95 871.62 32.08 o 8 6 1 0.60 13.08 11.68 o 10 6 1 3.13 5.83 7.83 o 12 6 1 403.45 377.71 20.70 o 14 6 1 1693.41 1680.87 89.62 o 16 6 1 163.65 119.60 48.46 o 18 6 1 1864.11 1866.78 53.25 o 20 6 1 1749.70 1781.22 55.08 o 22 6 1 2838.53 3072.60 97.01 o 24 6 1 1.10 -0.60 20.94 o 26 6 1 758.68 780.71 51.67 o 28 6 1 88.79 47.05 47.54 o -23 7 1 1545.83 1655.19 130.59 o -21 7 1 149.42 114.64 103.51 o -19 7 1 37.60 40.01 30.33 o -17 7 1 1153.14 1114.65 62.03 o -15 7 1 0.13 9.56 13.13 o -13 7 1 4.65 15.49 17.49 o -11 7 1 121.72 113.70 59.93 o -9 7 1 458.75 491.26 43.43 o -7 7 1 161.29 123.02 53.25 o -5 7 1 4.19 13.26 16.11 o -3 7 1 103.33 56.96 26.86 o -1 7 1 262.51 183.56 33.47 o 1 7 1 152.00 161.85 29.62 o 3 7 1 2345.58 2323.36 58.85 o 5 7 1 30.01 52.05 24.05 o 7 7 1 190.52 193.74 40.41 o 9 7 1 1.66 6.00 12.46 o 11 7 1 60.11 73.03 30.49 o 13 7 1 33.84 26.26 17.67 o 15 7 1 153.54 175.37 37.65 o 17 7 1 1023.32 1210.21 69.18 o 19 7 1 26.25 38.25 44.86 o 21 7 1 654.02 632.78 60.73 o 23 7 1 11.27 0.72 15.23 o -12 8 1 110.62 64.68 66.92 o -10 8 1 5.13 9.15 14.66 o -8 8 1 33.49 33.95 27.57 o -6 8 1 728.66 726.79 47.55 o -4 8 1 299.56 247.85 94.89 o -2 8 1 371.81 449.84 54.94 o 0 8 1 18.38 8.43 27.62 o 2 8 1 342.00 314.28 65.51 o 4 8 1 77.33 71.04 50.19 o 6 8 1 223.55 163.28 62.14 o 8 8 1 19.92 17.44 14.55 o 10 8 1 4.38 19.72 16.36 o 12 8 1 2.30 8.60 21.26 o -42 0 2 167.99 115.91 99.35 o -40 0 2 321.45 357.28 54.97 o -38 0 2 570.60 679.45 53.22 o -36 0 2 8.61 4.75 27.00 o -34 0 2 232.28 165.26 77.03 o -32 0 2 1193.68 1302.36 48.02 o 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