#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/39/2233955.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_2233955_Fobs loop_ _publ_author_name 'Alanazi, Amer M.' 'El-Emam, Ali A.' 'El-Brollosy, Nasser R.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 4-Benzyl-N-methylpiperazine-1-carbothioamide ; _journal_coeditor_code PK2388 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o712 _journal_page_last o713 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.292 _cell_angle_gamma 90.000 _cell_length_a 5.8472 _cell_length_b 80.3936 _cell_length_c 8.6219 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.7939 _[local]_cod_data_source_file pk2388Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc 3714 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.41 _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' 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 0 0 -10 276.82 410.25 141.24 o 2 0 -10 2639.05 2753.91 26.29 o 4 0 -10 627.80 610.06 14.52 o -1 1 -10 115.61 111.17 4.56 o 1 1 -10 1865.83 3028.96 216.14 o 3 1 -10 318.50 350.11 12.20 o 0 2 -10 806.29 950.12 52.55 o 2 2 -10 894.08 910.21 13.13 o 4 2 -10 1125.95 1091.60 20.09 o -1 3 -10 244.38 236.68 9.68 o 1 3 -10 1909.74 2079.66 79.16 o 3 3 -10 415.90 451.30 13.04 o 0 4 -10 1455.68 1884.87 141.36 o 2 4 -10 1095.09 1331.05 59.13 o 4 4 -10 548.75 577.95 15.01 o -1 5 -10 662.03 683.11 16.58 o 1 5 -10 1398.89 1538.77 81.90 o 3 5 -10 774.40 840.59 12.05 o 0 6 -10 2050.89 2004.81 56.53 o 2 6 -10 368.28 366.30 6.67 o 4 6 -10 23.24 27.19 3.43 o -1 7 -10 326.43 318.89 11.36 o 1 7 -10 337.17 596.92 103.43 o 3 7 -10 400.89 435.23 26.64 o 0 8 -10 332.57 308.42 12.15 o 2 8 -10 328.33 372.35 6.01 o 4 8 -10 800.68 794.14 18.04 o -1 9 -10 489.53 436.19 13.24 o 1 9 -10 41.67 48.93 2.91 o 3 9 -10 1894.24 2112.78 22.23 o 0 10 -10 187.66 180.22 7.43 o 2 10 -10 38.38 40.44 2.16 o 4 10 -10 527.32 547.24 30.56 o -1 11 -10 526.98 544.49 14.61 o 1 11 -10 42.10 63.44 9.62 o 3 11 -10 1682.89 1861.93 30.59 o 0 12 -10 58.27 51.92 2.92 o 2 12 -10 191.63 181.75 4.13 o 4 12 -10 351.30 353.35 11.24 o -1 13 -10 9.82 31.37 3.54 o 1 13 -10 165.42 178.71 5.69 o 3 13 -10 521.05 564.31 31.85 o 0 14 -10 221.90 195.86 7.24 o 2 14 -10 105.01 110.26 4.30 o 4 14 -10 1596.71 1643.89 25.09 o -1 15 -10 614.84 617.16 14.97 o 1 15 -10 776.15 880.39 71.20 o 3 15 -10 1292.52 1198.60 36.60 o 0 16 -10 1144.55 1216.95 14.65 o 2 16 -10 503.23 615.83 9.54 o 4 16 -10 1060.35 1136.58 14.89 o 1 17 -10 877.18 949.84 12.60 o 3 17 -10 218.66 242.19 8.29 o 0 18 -10 1265.99 1233.84 22.39 o 2 18 -10 350.51 433.10 11.82 o 4 18 -10 36.96 41.59 8.16 o 1 19 -10 222.67 215.97 8.15 o 3 19 -10 431.46 472.57 10.72 o 0 20 -10 1269.31 1160.69 17.09 o 2 20 -10 2786.36 2712.95 89.23 o 1 21 -10 443.98 467.60 12.99 o 3 21 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548.78 547.82 8.04 o 2 2 -9 108.73 112.20 9.44 o 4 2 -9 126.94 113.05 3.86 o -1 3 -9 1080.02 1278.84 82.01 o 1 3 -9 1029.79 1193.79 15.25 o 3 3 -9 143.08 278.68 43.82 o 5 3 -9 6.34 48.71 9.73 o -2 4 -9 537.86 531.32 12.29 o 0 4 -9 99.95 127.55 25.96 o 2 4 -9 260.67 253.74 4.67 o 4 4 -9 535.06 603.79 10.28 o -1 5 -9 1105.30 1152.55 33.80 o 1 5 -9 407.69 494.89 42.33 o 3 5 -9 598.56 650.14 12.08 o 5 5 -9 287.31 281.11 6.38 o -2 6 -9 61.40 64.93 3.42 o 0 6 -9 494.71 605.10 37.61 o 2 6 -9 325.05 366.78 10.59 o 4 6 -9 362.90 356.93 8.95 o -1 7 -9 1010.90 1103.19 28.98 o 1 7 -9 401.58 418.82 14.16 o 3 7 -9 354.48 417.90 12.98 o 5 7 -9 216.53 243.28 6.26 o -2 8 -9 575.22 530.92 16.86 o 0 8 -9 457.60 517.68 10.11 o 2 8 -9 648.38 719.58 12.39 o 4 8 -9 1878.93 1935.58 37.79 o -1 9 -9 716.69 706.87 12.60 o 1 9 -9 264.09 371.49 44.91 o 3 9 -9 2615.77 2710.51 34.69 o 5 9 -9 227.40 249.56 5.96 o -2 10 -9 29.56 31.96 2.60 o 0 10 -9 1035.16 1110.74 53.85 o 2 10 -9 418.56 457.29 9.20 o 4 10 -9 190.36 351.21 63.75 o -1 11 -9 451.66 484.19 9.69 o 1 11 -9 1370.20 1473.67 40.17 o 3 11 -9 414.81 508.69 20.92 o 5 11 -9 317.56 289.03 6.40 o -2 12 -9 60.98 58.84 3.48 o 0 12 -9 1762.35 1767.10 29.32 o 2 12 -9 73.32 90.63 3.98 o 4 12 -9 2000.97 2069.53 25.81 o -1 13 -9 929.87 953.61 15.01 o 1 13 -9 819.92 866.09 39.45 o 3 13 -9 307.33 311.09 5.11 o 5 13 -9 35.43 47.31 4.09 o -2 14 -9 50.42 43.37 4.31 o 0 14 -9 389.42 417.51 10.07 o 2 14 -9 1778.98 1598.06 15.20 o 4 14 -9 279.34 310.59 9.83 o -1 15 -9 426.13 402.63 9.43 o 1 15 -9 50.84 47.74 2.84 o 3 15 -9 213.50 257.06 8.93 o 5 15 -9 399.71 441.28 8.07 o -2 16 -9 487.07 487.19 22.15 o 0 16 -9 1347.60 1331.71 14.47 o 2 16 -9 58.23 59.69 2.96 o 4 16 -9 249.67 308.88 15.30 o -1 17 -9 144.23 172.26 4.82 o 1 17 -9 298.71 375.00 35.50 o 3 17 -9 6348.64 6598.81 85.85 o 5 17 -9 27.59 47.74 3.10 o -2 18 -9 1001.83 969.75 18.02 o 0 18 -9 159.46 207.19 28.83 o 2 18 -9 1235.49 1282.17 14.22 o 4 18 -9 569.47 661.79 16.28 o -1 19 -9 894.89 867.81 12.32 o 1 19 -9 1261.97 1290.91 12.75 o 3 19 -9 907.93 1052.40 20.81 o 5 19 -9 494.89 546.93 8.88 o -2 20 -9 17.98 22.11 1.78 o 0 20 -9 326.75 301.79 6.55 o 2 20 -9 131.94 112.20 3.71 o 4 20 -9 359.16 335.11 8.83 o -1 21 -9 2493.69 2279.04 25.14 o 1 21 -9 715.00 699.53 11.08 o 3 21 -9 1640.67 1648.00 25.25 o 5 21 -9 491.96 545.22 10.35 o -2 22 -9 133.33 127.37 4.14 o 0 22 -9 111.11 121.14 5.82 o 2 22 -9 2662.65 2640.41 30.09 o 4 22 -9 109.38 133.60 6.70 o -1 23 -9 880.69 931.81 15.76 o 1 23 -9 267.24 317.87 7.93 o 3 23 -9 2963.73 3123.02 33.77 o 5 23 -9 517.21 561.36 14.84 o -2 24 -9 187.53 173.96 4.70 o 0 24 -9 962.69 1008.15 15.70 o 2 24 -9 86.93 89.56 3.46 o 4 24 -9 1123.94 1157.21 19.51 o -1 25 -9 86.18 97.93 4.91 o 1 25 -9 116.84 154.28 5.03 o 3 25 -9 2421.09 2578.95 23.28 o 5 25 -9 240.48 239.18 9.27 o -2 26 -9 647.03 624.07 10.68 o 0 26 -9 2036.96 1988.97 27.44 o 2 26 -9 800.48 841.33 12.54 o 4 26 -9 187.28 229.69 9.26 o -1 27 -9 806.56 789.10 17.36 o 1 27 -9 764.54 762.31 10.28 o 3 27 -9 177.34 199.16 5.00 o -2 28 -9 515.30 522.29 13.96 o 0 28 -9 1630.24 1655.31 28.06 o 2 28 -9 292.50 296.44 5.87 o 4 28 -9 2298.23 2363.43 22.38 o -1 29 -9 495.23 453.55 9.96 o 1 29 -9 941.10 921.71 11.15 o 3 29 -9 34.65 50.37 2.50 o 0 30 -9 858.05 863.72 11.85 o 2 30 -9 1023.97 1126.03 13.90 o 4 30 -9 111.64 126.38 5.09 o -1 31 -9 310.71 324.27 9.63 o 1 31 -9 263.32 253.17 6.21 o 3 31 -9 270.73 286.06 6.24 o 0 32 -9 675.14 670.33 10.38 o 2 32 -9 751.71 754.07 10.35 o 4 32 -9 117.44 131.32 4.99 o -1 33 -9 647.14 556.25 21.39 o 1 33 -9 1005.73 984.83 15.86 o 3 33 -9 255.43 246.79 5.66 o 0 34 -9 27.03 34.40 2.29 o 2 34 -9 956.95 880.14 13.86 o 4 34 -9 28.93 42.20 2.77 o -1 35 -9 146.50 163.97 4.07 o 1 35 -9 532.94 516.54 8.45 o 3 35 -9 508.44 559.74 8.30 o 0 36 -9 386.35 384.18 7.89 o 2 36 -9 336.53 331.37 5.64 o 4 36 -9 450.64 477.90 8.83 o -1 37 -9 2286.65 2078.04 60.02 o 1 37 -9 1693.22 1716.13 17.41 o 3 37 -9 470.19 504.93 8.33 o 0 38 -9 171.46 175.00 4.81 o 2 38 -9 35.83 45.73 1.99 o 4 38 -9 382.12 391.25 7.52 o -1 39 -9 298.53 301.74 9.39 o 1 39 -9 474.92 519.93 8.95 o 3 39 -9 670.76 671.22 9.25 o 0 40 -9 968.20 943.53 13.58 o 2 40 -9 319.95 317.20 6.15 o 4 40 -9 383.61 379.78 8.86 o -1 41 -9 390.83 346.46 8.94 o 1 41 -9 316.66 306.59 6.63 o 3 41 -9 989.65 930.02 15.92 o 0 42 -9 1550.36 1480.63 22.77 o 2 42 -9 459.59 429.33 6.75 o 4 42 -9 273.04 285.02 7.17 o -1 43 -9 362.75 343.01 8.31 o 1 43 -9 439.32 413.73 7.36 o 3 43 -9 249.96 238.64 4.95 o 0 44 -9 84.08 85.43 3.09 o 2 44 -9 79.88 81.31 3.28 o -1 45 -9 466.70 463.53 8.86 o 1 45 -9 228.97 211.86 5.91 o 3 45 -9 380.81 354.03 9.04 o 0 46 -9 268.04 238.53 6.63 o 2 46 -9 1720.77 1757.90 16.60 o 1 47 -9 417.40 425.79 8.14 o 3 47 -9 266.75 277.87 6.64 o 0 48 -9 467.57 438.53 7.23 o 2 48 -9 299.34 311.04 6.62 o 1 49 -9 18.98 18.49 1.58 o 3 49 -9 80.27 104.32 3.77 o 0 50 -9 149.42 157.85 4.82 o 2 50 -9 222.35 223.06 6.02 o 1 51 -9 186.22 181.89 4.66 o 3 51 -9 438.17 449.17 9.38 o 0 52 -9 205.81 199.40 5.17 o 2 52 -9 264.55 241.10 7.70 o 1 53 -9 194.12 192.72 5.32 o 2 54 -9 201.46 193.34 6.34 o 1 55 -9 593.42 492.06 9.39 o 2 56 -9 76.33 81.98 5.38 o -2 0 -8 4270.48 4230.25 43.31 o 0 0 -8 2935.41 3138.74 46.40 o 2 0 -8 1772.80 1661.45 24.27 o 4 0 -8 1753.04 1955.73 46.05 o 6 0 -8 4373.03 4747.23 42.58 o -3 1 -8 2356.52 2356.79 27.84 o -1 1 -8 98.44 122.90 3.81 o 1 1 -8 1029.27 971.39 13.99 o 3 1 -8 2776.97 2816.80 37.86 o 5 1 -8 603.73 750.48 23.83 o -2 2 -8 649.96 681.07 20.98 o 0 2 -8 4205.75 4181.77 66.00 o 2 2 -8 22.15 78.67 19.28 o 4 2 -8 2985.41 2994.02 57.32 o 6 2 -8 129.65 379.90 31.90 o -3 3 -8 274.36 295.16 9.89 o -1 3 -8 824.48 854.96 15.42 o 1 3 -8 2888.92 2708.34 29.93 o 3 3 -8 113.46 184.07 27.50 o 5 3 -8 1010.88 1170.11 27.54 o -2 4 -8 1051.28 1018.07 20.62 o 0 4 -8 515.76 588.03 13.16 o 2 4 -8 1693.07 1745.16 13.62 o 4 4 -8 361.23 371.21 13.46 o 6 4 -8 93.87 123.25 4.93 o -3 5 -8 1709.44 1733.95 23.52 o -1 5 -8 2156.58 2135.89 25.77 o 1 5 -8 89.49 159.36 29.68 o 3 5 -8 284.89 292.74 5.50 o 5 5 -8 2599.96 2782.09 26.69 o -2 6 -8 3181.43 3022.56 27.59 o 0 6 -8 1674.95 1708.52 28.94 o 2 6 -8 966.06 1032.81 17.20 o 4 6 -8 1319.71 1359.19 26.09 o 6 6 -8 326.06 378.22 8.37 o -3 7 -8 673.29 697.67 17.37 o -1 7 -8 654.86 793.82 50.54 o 1 7 -8 1887.91 1958.77 22.33 o 3 7 -8 838.99 902.48 13.40 o 5 7 -8 507.00 563.10 30.87 o -2 8 -8 88.97 107.67 7.53 o 0 8 -8 93.13 97.73 3.93 o 2 8 -8 868.15 975.06 12.90 o 4 8 -8 95.64 92.30 4.88 o 6 8 -8 49.72 65.32 4.28 o -3 9 -8 613.25 599.92 9.42 o -1 9 -8 479.48 527.86 9.63 o 1 9 -8 1702.58 1582.42 19.34 o 3 9 -8 1604.10 1670.41 18.09 o 5 9 -8 481.68 588.41 28.32 o -2 10 -8 8.85 16.22 2.04 o 0 10 -8 349.25 322.91 6.67 o 2 10 -8 647.96 685.36 10.51 o 4 10 -8 19.06 18.36 1.67 o 6 10 -8 97.86 93.30 4.14 o -3 11 -8 530.22 557.79 8.94 o -1 11 -8 1345.79 1404.59 13.66 o 1 11 -8 215.27 246.93 5.19 o 3 11 -8 1592.70 1670.01 22.56 o 5 11 -8 1451.99 1452.21 15.57 o -2 12 -8 772.56 727.55 13.02 o 0 12 -8 441.17 529.45 14.77 o 2 12 -8 972.92 841.98 8.75 o 4 12 -8 206.37 223.35 5.98 o 6 12 -8 262.00 257.13 9.79 o -3 13 -8 496.02 453.91 11.05 o -1 13 -8 157.58 178.47 5.64 o 1 13 -8 747.41 747.99 9.98 o 3 13 -8 1275.41 1342.82 15.14 o 5 13 -8 42.58 55.52 4.36 o -2 14 -8 279.79 287.40 7.29 o 0 14 -8 1761.36 1750.06 27.03 o 2 14 -8 530.42 499.14 6.45 o 4 14 -8 1250.76 1254.38 14.07 o -3 15 -8 1298.55 1169.76 38.99 o -1 15 -8 734.86 728.90 9.27 o 1 15 -8 1169.42 1249.64 14.63 o 3 15 -8 211.64 220.46 5.06 o 5 15 -8 173.20 172.78 5.22 o -2 16 -8 735.82 773.73 11.82 o 0 16 -8 1318.36 1256.01 16.64 o 2 16 -8 815.74 847.33 8.80 o 4 16 -8 149.46 158.80 6.25 o -3 17 -8 553.01 499.75 9.91 o -1 17 -8 215.35 226.50 7.12 o 1 17 -8 515.95 640.12 9.74 o 3 17 -8 1666.64 1772.74 14.91 o 5 17 -8 393.78 373.91 7.65 o -2 18 -8 4198.31 4211.03 29.82 o 0 18 -8 133.66 186.10 12.36 o 2 18 -8 647.98 794.83 25.29 o 4 18 -8 1189.96 1191.22 16.83 o -3 19 -8 774.51 765.19 14.58 o -1 19 -8 1949.03 1954.77 30.53 o 1 19 -8 743.43 762.94 8.69 o 3 19 -8 911.20 980.11 11.78 o 5 19 -8 506.02 537.10 10.81 o -2 20 -8 478.55 516.11 9.31 o 0 20 -8 1168.64 1175.20 13.32 o 2 20 -8 6835.76 6851.87 59.58 o 4 20 -8 2418.89 2401.98 25.02 o -3 21 -8 337.09 315.22 7.09 o -1 21 -8 581.42 589.46 9.31 o 1 21 -8 1137.44 1088.76 14.48 o 3 21 -8 426.43 457.61 8.07 o 5 21 -8 1493.03 1626.27 15.72 o -2 22 -8 1091.37 1062.76 18.66 o 0 22 -8 2390.53 2365.65 27.45 o 2 22 -8 363.11 429.38 7.51 o 4 22 -8 2491.28 2463.64 24.30 o -3 23 -8 1630.01 1555.27 19.67 o -1 23 -8 29.60 39.72 2.59 o 1 23 -8 2654.40 2543.42 26.67 o 3 23 -8 1753.61 1808.33 15.31 o 5 23 -8 559.44 612.71 9.55 o -2 24 -8 2.16 12.11 1.81 o 0 24 -8 893.00 882.16 12.30 o 2 24 -8 1308.99 1341.25 12.67 o 4 24 -8 131.92 149.24 5.69 o -3 25 -8 608.70 547.65 9.90 o -1 25 -8 1012.52 956.60 20.11 o 1 25 -8 1068.33 1111.18 16.44 o 3 25 -8 864.81 976.67 13.03 o 5 25 -8 533.64 551.82 8.90 o -2 26 -8 165.15 160.17 4.81 o 0 26 -8 158.15 194.51 5.72 o 2 26 -8 1732.95 1689.82 17.21 o 4 26 -8 524.82 558.84 9.81 o -3 27 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