#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208319.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_2208319_Fobs loop_ _publ_author_name 'Chu, Ji-Cheng' 'Shang, Zhen-Hua' 'Zhou, Xue-Qin' 'Liu, Dong-Zhi' _publ_section_title ; [4-(2,3-Dichlorophenyl)piperazin-1-yl][2-(2-methoxyphenylsulfanyl)phenyl]methanone ; _journal_coeditor_code FL6211 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1042 _journal_page_last o1043 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.344 _cell_angle_gamma 90.000 _cell_length_a 17.0343 _cell_length_b 7.6898 _cell_length_c 17.2294 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7970 _[local]_cod_data_source_file fl6211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51103D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.19 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 378.99 189.71 7.41 o 2 0 0 309.79 330.82 13.77 o 4 0 0 11.56 -3.65 8.36 o 5 0 0 591.27 558.82 14.82 o 6 0 0 3636.00 3382.26 89.71 o 7 0 0 14549.24 15774.19 728.01 o 8 0 0 5933.19 5817.09 101.21 o 9 0 0 1759.64 1528.18 41.33 o 10 0 0 818.32 789.18 46.52 o 11 0 0 3820.57 3871.60 80.19 o 12 0 0 1016.65 1060.53 38.41 o 13 0 0 87.54 91.97 30.95 o 14 0 0 0.97 -12.89 28.36 o 15 0 0 3.04 -24.13 28.95 o 16 0 0 25.11 68.85 39.48 o 17 0 0 775.85 883.83 71.91 o 18 0 0 198.50 209.72 50.37 o 19 0 0 1.90 47.31 46.66 o 20 0 0 813.89 956.38 85.03 o 21 0 0 10.05 -6.41 55.02 o 1 1 0 396.30 399.15 24.13 o 2 1 0 8876.15 8885.34 131.73 o 3 1 0 587.68 617.53 17.62 o 4 1 0 0.12 -0.75 5.95 o 5 1 0 1192.21 1165.03 20.32 o 6 1 0 427.92 401.20 12.79 o 7 1 0 1264.21 1230.44 21.85 o 8 1 0 533.37 471.79 13.43 o 9 1 0 218.28 203.40 14.77 o 10 1 0 5.78 -7.54 7.54 o 11 1 0 161.91 195.61 13.31 o 12 1 0 321.40 338.63 18.83 o 13 1 0 329.43 389.30 33.26 o 14 1 0 0.65 -3.40 21.38 o 15 1 0 5.06 -5.84 22.18 o 16 1 0 22.31 38.93 23.46 o 17 1 0 4.99 28.22 27.43 o 18 1 0 71.19 82.98 32.79 o 19 1 0 17.39 10.57 33.71 o 20 1 0 77.66 42.56 37.32 o 0 2 0 13780.80 14473.35 298.98 o 1 2 0 18614.41 19759.31 578.84 o 2 2 0 2569.00 2656.91 40.23 o 3 2 0 7.62 1.97 5.16 o 4 2 0 121.59 120.95 13.34 o 5 2 0 6418.96 6708.74 90.60 o 6 2 0 1581.81 1447.94 25.27 o 7 2 0 605.00 539.89 15.60 o 8 2 0 7.11 12.27 7.30 o 9 2 0 233.72 239.28 15.49 o 10 2 0 2761.15 2609.41 42.78 o 11 2 0 28.16 25.35 11.22 o 12 2 0 549.84 570.21 26.97 o 13 2 0 72.62 63.83 21.26 o 14 2 0 50.58 47.29 25.63 o 15 2 0 509.53 480.41 42.17 o 16 2 0 155.29 146.69 30.79 o 17 2 0 22.29 15.48 27.72 o 18 2 0 2.08 -14.20 29.88 o 19 2 0 1.56 -5.87 32.53 o 20 2 0 0.35 -13.41 36.96 o 1 3 0 208.88 257.74 14.69 o 2 3 0 453.27 453.04 15.55 o 3 3 0 74.84 77.97 13.04 o 4 3 0 567.52 555.50 21.06 o 5 3 0 788.42 762.68 22.08 o 6 3 0 857.16 845.59 24.09 o 7 3 0 48.38 29.65 10.27 o 8 3 0 155.60 161.96 16.41 o 9 3 0 250.82 237.40 17.61 o 10 3 0 20.61 15.39 10.72 o 11 3 0 172.71 184.65 19.58 o 12 3 0 549.68 524.01 28.47 o 13 3 0 89.97 92.47 24.42 o 14 3 0 112.63 45.34 22.54 o 15 3 0 191.56 225.84 71.26 o 16 3 0 12.45 -17.18 26.51 o 17 3 0 11.90 29.27 29.28 o 18 3 0 67.59 86.53 35.00 o 19 3 0 38.93 62.83 35.13 o 0 4 0 2218.62 2214.69 71.02 o 1 4 0 4744.21 5114.05 92.49 o 2 4 0 751.40 873.26 27.28 o 3 4 0 1772.07 1996.38 40.16 o 4 4 0 3489.68 3674.05 66.25 o 5 4 0 1748.96 1749.42 33.25 o 6 4 0 300.29 295.60 19.31 o 7 4 0 857.53 789.30 27.01 o 8 4 0 994.85 1039.64 31.99 o 9 4 0 47.55 37.39 11.50 o 10 4 0 40.92 2.30 14.43 o 11 4 0 25.02 1.35 15.11 o 12 4 0 793.76 777.40 37.94 o 13 4 0 386.94 421.38 36.76 o 14 4 0 39.31 76.50 27.51 o 15 4 0 119.95 124.56 29.07 o 16 4 0 665.25 742.21 49.57 o 17 4 0 15.23 26.51 30.46 o 18 4 0 22.71 89.76 48.22 o 19 4 0 136.18 170.27 41.04 o 1 5 0 11.33 6.45 10.84 o 2 5 0 1239.50 1275.50 33.95 o 3 5 0 174.57 206.48 17.35 o 4 5 0 37.68 46.93 13.60 o 5 5 0 803.73 752.64 27.30 o 6 5 0 739.12 714.70 26.70 o 7 5 0 3.31 4.83 14.43 o 8 5 0 226.66 251.10 25.11 o 9 5 0 36.84 27.55 16.06 o 10 5 0 148.03 166.22 20.75 o 11 5 0 280.06 280.82 25.18 o 12 5 0 251.03 220.68 24.22 o 13 5 0 27.23 49.37 25.79 o 14 5 0 295.57 372.25 38.82 o 15 5 0 248.92 278.85 48.02 o 16 5 0 8.01 24.18 32.32 o 17 5 0 0.12 39.47 38.98 o 0 6 0 65.68 73.85 19.14 o 1 6 0 452.37 477.25 27.17 o 2 6 0 184.02 196.56 19.84 o 3 6 0 45.20 42.67 15.91 o 4 6 0 3523.25 3386.20 86.99 o 5 6 0 31.43 26.62 15.40 o 6 6 0 5.73 8.05 16.55 o 7 6 0 258.56 265.66 23.45 o 8 6 0 1.19 -14.63 16.12 o 9 6 0 85.01 84.12 21.10 o 10 6 0 64.90 86.74 20.90 o 11 6 0 190.94 173.67 25.04 o 12 6 0 104.47 115.23 23.99 o 13 6 0 140.05 160.13 34.35 o 14 6 0 135.93 143.78 35.76 o 15 6 0 31.55 13.24 33.87 o 16 6 0 130.03 232.10 79.11 o 1 7 0 236.85 310.60 24.53 o 2 7 0 155.81 198.15 22.77 o 3 7 0 132.73 128.97 21.04 o 4 7 0 39.12 31.10 20.69 o 5 7 0 618.50 635.20 38.18 o 6 7 0 0.05 10.37 18.29 o 7 7 0 8.63 0.49 18.84 o 8 7 0 216.77 268.88 27.82 o 9 7 0 39.46 59.56 22.73 o 10 7 0 111.63 121.61 24.51 o 11 7 0 35.11 -6.62 22.67 o 12 7 0 253.44 291.69 61.61 o 13 7 0 2.37 -50.96 50.96 o 14 7 0 18.40 91.62 62.67 o 0 8 0 10.07 2.28 33.22 o 1 8 0 7.25 -7.30 24.72 o 2 8 0 1.79 9.21 18.17 o 3 8 0 0.91 3.96 18.31 o 4 8 0 0.30 -21.13 21.13 o 5 8 0 75.60 82.15 24.06 o 6 8 0 26.16 -10.59 27.15 o 7 8 0 15.81 -2.52 27.55 o 8 8 0 1.17 -6.02 29.14 o 9 8 0 8.39 27.85 39.45 o 10 8 0 5.20 41.55 43.04 o 11 8 0 2.51 12.99 36.16 o 1 9 0 217.01 219.92 39.08 o 2 9 0 370.36 518.10 59.90 o 3 9 0 21.28 -2.62 28.98 o 4 9 0 16.57 -4.35 25.44 o 5 9 0 175.23 130.14 31.14 o 6 9 0 6.92 -6.65 27.01 o 7 9 0 29.10 26.78 37.03 o -21 1 1 82.31 107.55 41.09 o -20 1 1 25.97 -33.94 34.59 o -19 1 1 113.44 108.82 68.17 o -18 1 1 77.79 100.84 31.12 o -17 1 1 1.25 9.67 25.42 o -16 1 1 2.05 -11.55 24.18 o -15 1 1 0.42 -6.42 21.74 o -14 1 1 60.08 68.77 27.54 o -13 1 1 454.67 478.11 36.57 o -12 1 1 427.44 471.73 24.50 o -11 1 1 35.44 14.57 9.13 o -10 1 1 1552.78 1605.58 27.09 o -9 1 1 1129.54 1292.98 22.89 o -8 1 1 48.29 31.36 8.89 o -7 1 1 3964.66 3920.05 45.19 o -6 1 1 0.53 -4.68 4.68 o -5 1 1 1494.14 1462.67 23.02 o -4 1 1 1611.71 1696.14 38.58 o -3 1 1 3.97 2.30 8.27 o -2 1 1 11193.77 11506.59 220.52 o -1 1 1 4310.13 4359.40 67.24 o 0 1 1 35.73 24.07 3.72 o 1 1 1 20439.84 20641.98 328.79 o 2 1 1 817.94 800.82 13.59 o 3 1 1 1.36 1.04 4.13 o 4 1 1 778.78 715.87 14.93 o 5 1 1 826.95 794.83 16.91 o 6 1 1 1359.36 1286.63 27.30 o 7 1 1 2193.72 2124.70 54.68 o 8 1 1 559.04 621.18 15.26 o 9 1 1 1032.62 1070.13 24.81 o 10 1 1 920.31 890.98 23.84 o 11 1 1 0.91 -9.92 10.39 o 12 1 1 141.78 144.91 15.40 o 13 1 1 513.26 515.57 26.26 o 14 1 1 655.99 642.77 37.61 o 15 1 1 50.11 65.43 24.13 o 16 1 1 35.12 -18.07 36.48 o 17 1 1 45.70 32.63 29.67 o 18 1 1 141.51 172.64 35.51 o 19 1 1 105.54 113.78 38.51 o 20 1 1 0.62 -34.85 34.85 o -20 2 1 0.00 -35.79 35.79 o -19 2 1 10.01 6.27 58.02 o -18 2 1 22.36 45.21 30.51 o -17 2 1 136.65 147.05 33.03 o -16 2 1 181.71 185.84 32.94 o -15 2 1 286.29 308.94 55.22 o -14 2 1 72.08 60.01 41.28 o -13 2 1 206.01 223.07 31.54 o -12 2 1 0.81 5.45 13.91 o -11 2 1 23.52 13.60 10.57 o -10 2 1 176.28 149.35 18.31 o -9 2 1 16.89 -7.94 7.94 o -8 2 1 1048.45 1000.28 22.40 o -7 2 1 2065.98 1990.35 32.41 o -6 2 1 2270.23 2293.72 34.51 o -5 2 1 2.81 6.77 6.38 o -4 2 1 1428.84 1410.44 45.49 o -3 2 1 13068.44 13403.52 163.51 o -2 2 1 436.34 398.81 35.75 o -1 2 1 2.07 -1.82 6.74 o 0 2 1 1459.44 1432.56 25.04 o 1 2 1 3100.83 3104.57 44.80 o 2 2 1 912.18 869.10 18.91 o 3 2 1 4891.13 4892.95 67.47 o 4 2 1 3633.86 3544.80 64.28 o 5 2 1 1794.48 1636.99 31.89 o 6 2 1 697.48 703.85 16.28 o 7 2 1 833.89 789.89 16.59 o 8 2 1 279.90 317.34 12.70 o 9 2 1 23.88 6.50 7.48 o 10 2 1 859.75 812.62 19.96 o 11 2 1 108.30 86.39 13.54 o 12 2 1 827.27 826.62 26.70 o 13 2 1 2466.24 2537.01 56.48 o 14 2 1 740.88 714.15 40.12 o 15 2 1 80.30 50.25 24.16 o 16 2 1 12.06 4.64 27.42 o 17 2 1 127.08 189.60 56.11 o 18 2 1 38.32 -30.28 30.28 o 19 2 1 103.74 145.97 66.55 o 20 2 1 81.16 58.60 38.93 o -20 3 1 73.08 124.16 53.02 o -19 3 1 9.94 -8.38 36.10 o -18 3 1 97.41 109.63 35.72 o -17 3 1 68.96 71.49 30.60 o -16 3 1 1.04 25.75 28.96 o -15 3 1 53.17 18.91 47.52 o -14 3 1 3.45 11.96 24.04 o -13 3 1 8.18 -22.13 22.13 o -12 3 1 154.18 102.34 21.93 o -11 3 1 185.58 173.15 17.32 o -10 3 1 5.15 6.79 10.19 o -9 3 1 36.33 18.63 9.69 o -8 3 1 699.48 712.38 20.22 o -7 3 1 182.65 201.98 12.71 o -6 3 1 1081.46 1119.89 27.80 o -5 3 1 34.33 23.13 8.48 o -4 3 1 4978.97 5015.86 73.27 o -3 3 1 366.07 355.98 14.86 o -2 3 1 1225.62 1315.53 32.96 o -1 3 1 182.78 196.69 16.92 o 0 3 1 2071.66 1973.66 35.46 o 1 3 1 924.43 975.26 22.79 o 2 3 1 4218.19 4314.03 103.69 o 3 3 1 422.67 399.23 19.62 o 4 3 1 436.69 523.57 17.99 o 5 3 1 237.03 319.10 17.24 o 6 3 1 1133.47 1195.25 38.66 o 7 3 1 329.10 285.04 17.86 o 8 3 1 30.44 24.46 8.81 o 9 3 1 835.24 789.13 31.45 o 10 3 1 388.12 405.31 23.09 o 11 3 1 1874.21 1907.78 55.75 o 12 3 1 998.85 1021.75 34.84 o 13 3 1 295.79 297.18 55.72 o 14 3 1 0.13 2.76 21.44 o 15 3 1 7.26 -17.32 24.11 o 16 3 1 84.81 83.97 29.31 o 17 3 1 36.19 100.68 31.08 o 18 3 1 2.35 16.51 32.18 o 19 3 1 96.03 153.32 87.71 o -19 4 1 41.09 75.73 39.97 o -18 4 1 37.05 -8.75 32.63 o -17 4 1 32.57 29.31 29.99 o -16 4 1 63.13 27.50 29.75 o -15 4 1 388.21 432.18 57.84 o -14 4 1 6.25 12.79 24.60 o -13 4 1 266.22 205.12 30.04 o -12 4 1 1328.86 1260.23 49.91 o -11 4 1 0.28 -8.42 19.43 o -10 4 1 783.13 786.86 32.04 o -9 4 1 1711.23 1681.70 38.86 o -8 4 1 119.12 114.47 15.90 o -7 4 1 252.25 228.52 26.77 o -6 4 1 94.75 87.94 13.29 o -5 4 1 176.13 185.89 15.64 o -4 4 1 160.83 142.37 17.16 o -3 4 1 1402.82 1381.23 53.26 o -2 4 1 916.00 921.77 30.75 o -1 4 1 8826.08 8688.08 198.74 o 0 4 1 234.64 254.81 20.04 o 1 4 1 305.83 283.43 16.20 o 2 4 1 1071.81 1162.15 48.65 o 3 4 1 54.85 66.12 14.83 o 4 4 1 3179.59 3298.49 56.88 o 5 4 1 933.65 928.48 27.16 o 6 4 1 138.70 129.58 14.55 o 7 4 1 13.34 12.97 11.15 o 8 4 1 1438.57 1395.22 49.46 o 9 4 1 1056.35 1029.59 32.67 o 10 4 1 1145.32 1134.03 34.92 o 11 4 1 40.44 15.04 15.85 o 12 4 1 560.52 567.56 29.61 o 13 4 1 302.07 311.02 33.54 o 14 4 1 45.69 34.45 23.98 o 15 4 1 35.47 3.71 27.95 o 16 4 1 483.15 557.71 46.60 o 17 4 1 152.78 222.03 35.84 o 18 4 1 0.20 -30.83 30.83 o -18 5 1 3.66 24.82 35.91 o -17 5 1 26.01 68.29 37.84 o -16 5 1 17.57 -1.32 30.15 o -15 5 1 51.04 49.99 30.81 o -14 5 1 1328.83 1299.27 56.53 o -13 5 1 42.28 55.30 26.60 o -12 5 1 13.50 30.70 23.27 o -11 5 1 5.19 -0.15 17.44 o -10 5 1 147.35 157.71 20.08 o -9 5 1 25.34 24.92 15.35 o -8 5 1 118.50 121.17 18.16 o -7 5 1 29.63 33.10 13.97 o -6 5 1 877.83 852.74 29.21 o -5 5 1 40.04 48.29 12.91 o -4 5 1 60.47 95.23 14.99 o -3 5 1 1924.48 1902.48 58.62 o -2 5 1 319.58 345.43 19.68 o -1 5 1 239.65 228.92 20.52 o 0 5 1 72.74 64.52 12.86 o 1 5 1 1355.07 1261.13 39.46 o 2 5 1 163.71 178.78 16.25 o 3 5 1 69.75 64.53 12.96 o 4 5 1 188.12 223.71 31.13 o 5 5 1 60.13 56.16 13.52 o 6 5 1 1726.02 1710.73 41.78 o 7 5 1 334.77 375.23 24.01 o 8 5 1 5.22 -3.60 14.37 o 9 5 1 1.34 -15.13 15.24 o 10 5 1 744.47 762.99 32.70 o 11 5 1 21.17 20.12 21.80 o 12 5 1 16.44 26.94 19.20 o 13 5 1 12.24 19.02 30.72 o 14 5 1 328.74 380.15 40.96 o 15 5 1 39.84 87.91 33.21 o 16 5 1 46.07 4.63 32.12 o 17 5 1 64.76 32.55 35.86 o -16 6 1 0.57 -35.52 35.52 o -15 6 1 3.22 -11.05 31.65 o -14 6 1 13.71 0.37 29.67 o -13 6 1 50.77 6.90 28.66 o -12 6 1 109.38 107.52 29.14 o -11 6 1 560.96 631.00 36.77 o -10 6 1 124.88 107.64 19.59 o -9 6 1 70.26 55.43 33.23 o -8 6 1 108.60 117.93 20.14 o -7 6 1 13.28 32.12 16.59 o -6 6 1 513.85 512.76 26.51 o -5 6 1 226.19 224.89 20.89 o -4 6 1 132.68 131.92 21.83 o -3 6 1 439.65 440.04 26.47 o -2 6 1 940.40 1011.50 33.43 o -1 6 1 8.62 -12.73 12.73 o 0 6 1 701.79 635.86 28.02 o 1 6 1 136.73 157.67 19.94 o 2 6 1 21.69 16.68 13.32 o 3 6 1 64.98 101.25 16.73 o 4 6 1 287.49 260.34 22.18 o 5 6 1 1.86 -1.12 14.47 o 6 6 1 584.01 587.49 29.23 o 7 6 1 5.28 37.20 16.90 o 8 6 1 54.17 61.58 18.08 o 9 6 1 359.52 403.85 29.13 o 10 6 1 79.81 56.91 19.97 o 11 6 1 30.64 22.00 17.97 o 12 6 1 180.17 162.53 51.26 o 13 6 1 5.53 -1.77 29.36 o 14 6 1 122.40 146.99 51.25 o 15 6 1 3.79 54.25 49.31 o 16 6 1 17.93 -2.77 55.96 o -14 7 1 4.54 -3.65 36.30 o -13 7 1 31.30 80.48 36.60 o -12 7 1 0.03 -30.82 30.82 o -11 7 1 8.26 0.91 24.20 o -10 7 1 128.68 82.29 22.77 o -9 7 1 74.75 96.02 24.80 o -8 7 1 95.05 74.07 21.55 o -7 7 1 62.91 36.17 19.61 o -6 7 1 1.89 -15.25 17.27 o -5 7 1 90.48 83.26 23.76 o -4 7 1 382.20 369.61 34.29 o -3 7 1 187.44 147.16 18.92 o -2 7 1 196.01 221.08 20.69 o -1 7 1 207.48 190.79 19.79 o 0 7 1 272.28 292.01 28.30 o 1 7 1 202.35 249.27 24.33 o 2 7 1 563.56 604.45 29.95 o 3 7 1 202.76 206.79 23.29 o 4 7 1 0.10 -14.16 16.80 o 5 7 1 25.30 -9.43 26.34 o 6 7 1 130.06 81.04 20.77 o 7 7 1 54.37 67.96 20.97 o 8 7 1 1.96 -3.20 21.37 o 9 7 1 20.49 3.57 24.11 o 10 7 1 21.51 28.12 29.35 o 11 7 1 2.72 -11.80 28.96 o 12 7 1 49.39 51.03 31.18 o 13 7 1 29.97 59.20 52.49 o 14 7 1 0.05 8.83 53.43 o -11 8 1 53.07 -11.14 48.40 o -10 8 1 19.39 9.01 32.45 o -9 8 1 7.67 -24.92 25.39 o -8 8 1 38.11 72.34 29.05 o -7 8 1 33.89 46.24 25.22 o -6 8 1 0.01 4.50 22.27 o -5 8 1 28.40 43.54 19.37 o -4 8 1 1.86 2.01 18.68 o -3 8 1 37.38 65.60 24.62 o -2 8 1 728.08 727.27 31.92 o -1 8 1 93.28 101.72 20.11 o 0 8 1 178.34 204.19 22.86 o 1 8 1 185.53 196.55 25.41 o 2 8 1 19.60 41.09 26.58 o 3 8 1 304.33 394.13 112.33 o 4 8 1 189.70 184.10 34.26 o 5 8 1 28.58 36.54 28.84 o 6 8 1 427.06 469.44 44.17 o 7 8 1 33.75 14.81 30.89 o 8 8 1 7.16 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