#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217317.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_2217317_Fobs loop_ _publ_author_name 'Vembu, Nagarajan' 'Fronczek, Frank R.' 'Petit, Celine' 'Devocelle, Marc' _publ_section_title ; Benzyl N-[2-(1H-indol-3-yl)ethyl]dithiocarbamate ; _journal_coeditor_code SJ2455 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o288 _journal_page_last o289 _journal_volume 64 _journal_year 2008 _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 102.522 _cell_angle_gamma 90.000 _cell_length_a 34.5540 _cell_length_b 5.4590 _cell_length_c 8.8750 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7504 _[local]_cod_data_source_file sj2455Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C1:1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.28 _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 -5 1 -11 243.10 181.00 104.49 o -3 1 -11 181.44 134.22 70.93 o -1 1 -11 288.19 336.80 72.74 o 1 1 -11 164.54 55.89 128.40 o 3 1 -11 571.93 690.62 124.48 o 5 1 -11 253.62 579.46 128.77 o 7 1 -11 726.27 812.43 141.46 o 9 1 -11 222.05 234.30 118.88 o 11 1 -11 68.10 21.08 104.18 o 13 1 -11 21.51 -117.99 117.99 o 15 1 -11 192.61 93.46 111.53 o 17 1 -11 100.18 106.68 119.81 o 19 1 -11 58.29 -58.34 95.98 o 21 1 -11 65.61 96.60 121.32 o 23 1 -11 478.97 686.39 146.06 o 0 2 -11 137.74 215.92 79.55 o 4 2 -11 85.18 -145.20 145.20 o 8 2 -11 569.96 283.50 138.89 o 10 2 -11 476.36 447.57 137.02 o 12 2 -11 274.85 363.95 133.42 o 14 2 -11 308.21 357.83 130.46 o 16 2 -11 305.64 450.30 140.19 o 18 2 -11 542.89 574.81 139.85 o 20 2 -11 438.40 165.32 125.13 o 2 0 -10 296.93 252.92 16.90 o 4 0 -10 188.38 174.98 14.93 o 6 0 -10 239.48 194.24 15.27 o 8 0 -10 284.32 267.45 17.39 o 10 0 -10 234.00 220.20 16.75 o 12 0 -10 955.56 938.19 38.50 o 14 0 -10 1712.19 1714.72 54.70 o 16 0 -10 366.88 328.57 22.20 o 18 0 -10 2247.59 2347.42 68.69 o 20 0 -10 1955.38 2136.93 89.38 o 22 0 -10 45.55 67.27 11.37 o 24 0 -10 353.32 363.95 70.10 o 26 0 -10 484.50 426.67 99.85 o 28 0 -10 33.57 81.99 107.09 o 30 0 -10 316.82 349.93 114.54 o 32 0 -10 401.31 272.23 121.76 o -13 1 -10 492.16 357.20 93.18 o -11 1 -10 295.41 218.78 73.39 o -9 1 -10 203.70 157.95 79.39 o -7 1 -10 34.02 -6.98 67.11 o -5 1 -10 434.48 564.81 76.59 o -3 1 -10 43.10 46.44 60.18 o -1 1 -10 6.02 53.04 51.87 o 1 1 -10 1044.11 946.11 45.59 o 3 1 -10 166.75 147.59 16.82 o 5 1 -10 975.99 1020.88 46.34 o 7 1 -10 345.50 313.56 23.39 o 9 1 -10 214.47 238.77 17.91 o 11 1 -10 344.58 302.81 24.12 o 13 1 -10 0.53 -77.05 77.05 o 15 1 -10 249.94 174.15 21.26 o 17 1 -10 97.73 196.06 101.07 o 19 1 -10 1017.44 985.15 138.58 o 21 1 -10 70.51 -101.09 104.00 o 23 1 -10 314.00 320.44 112.49 o 27 1 -10 237.48 302.81 89.72 o 29 1 -10 136.65 -77.39 96.39 o 31 1 -10 30.14 -9.09 108.47 o -12 2 -10 253.54 244.76 107.38 o -10 2 -10 31.25 31.44 74.98 o -8 2 -10 72.79 51.40 74.87 o -6 2 -10 11.82 13.73 65.32 o -4 2 -10 79.79 52.10 65.37 o -2 2 -10 45.88 52.34 60.39 o 0 2 -10 27.07 35.54 65.14 o 2 2 -10 56.04 -37.70 113.94 o 4 2 -10 134.22 103.69 96.81 o 6 2 -10 276.87 351.75 99.12 o 8 2 -10 151.77 185.81 93.12 o 10 2 -10 1.04 -55.40 89.96 o 12 2 -10 229.44 192.89 96.24 o 14 2 -10 54.38 120.05 94.63 o 16 2 -10 33.21 18.64 99.77 o 18 2 -10 137.12 180.59 98.29 o 20 2 -10 8.67 -28.09 102.31 o 22 2 -10 223.37 180.59 126.46 o -5 3 -10 13.47 32.17 77.31 o -3 3 -10 113.26 38.89 77.75 o -1 3 -10 110.83 56.62 80.51 o 1 3 -10 86.68 -14.33 98.34 o 3 3 -10 140.83 273.81 129.05 o 5 3 -10 112.50 21.83 103.59 o 7 3 -10 436.10 455.78 126.59 o 9 3 -10 196.76 281.34 104.86 o 11 3 -10 129.36 99.15 105.90 o 15 3 -10 178.94 242.27 124.38 o 17 3 -10 135.84 86.43 127.63 o 19 3 -10 87.39 45.35 104.18 o -19 1 -9 188.30 165.32 76.25 o -17 1 -9 414.61 413.46 81.26 o -15 1 -9 113.36 97.23 75.63 o -13 1 -9 376.90 452.35 73.34 o -11 1 -9 34.15 26.92 8.52 o -9 1 -9 474.06 414.78 19.68 o -7 1 -9 496.83 457.85 20.69 o -5 1 -9 97.48 92.21 10.20 o -3 1 -9 335.08 292.79 14.33 o -1 1 -9 670.22 655.50 23.94 o 1 1 -9 1057.72 1194.48 45.67 o 3 1 -9 646.73 641.56 21.21 o 5 1 -9 362.49 380.10 15.08 o 7 1 -9 349.95 361.49 15.32 o 9 1 -9 926.29 954.05 26.87 o 11 1 -9 635.17 646.46 19.65 o 13 1 -9 70.85 74.30 7.50 o 15 1 -9 169.27 150.34 36.74 o 17 1 -9 181.05 177.99 17.19 o 19 1 -9 838.62 860.88 26.48 o 21 1 -9 627.11 570.97 20.80 o 23 1 -9 25.55 31.44 9.58 o 25 1 -9 1252.63 1209.02 43.69 o 27 1 -9 594.01 515.41 27.08 o 29 1 -9 293.66 235.29 18.80 o 31 1 -9 142.84 61.58 91.80 o 33 1 -9 65.00 95.98 111.43 o 35 1 -9 0.61 -30.37 109.56 o -18 2 -9 237.73 301.70 129.86 o -16 2 -9 105.77 127.94 79.10 o -14 2 -9 31.23 62.59 75.21 o -12 2 -9 183.84 265.87 71.47 o -10 2 -9 1106.48 1204.53 97.30 o -8 2 -9 548.57 662.12 78.77 o -6 2 -9 491.90 624.53 74.90 o -4 2 -9 235.40 272.23 59.56 o -2 2 -9 2253.29 2511.01 116.25 o 0 2 -9 276.21 261.17 57.82 o 2 2 -9 348.78 336.80 19.52 o 4 2 -9 50.23 24.14 7.76 o 6 2 -9 179.57 144.09 9.66 o 8 2 -9 75.10 40.71 10.90 o 10 2 -9 394.34 387.03 19.65 o 12 2 -9 449.78 526.44 91.70 o 14 2 -9 486.86 506.66 25.39 o 16 2 -9 1017.16 943.12 41.56 o 18 2 -9 203.30 178.41 15.50 o 20 2 -9 769.91 800.52 101.20 o 30 2 -9 116.44 7.76 88.40 o 32 2 -9 302.15 339.16 108.03 o -13 3 -9 127.84 178.41 79.62 o -11 3 -9 280.70 192.45 82.71 o -9 3 -9 110.25 81.99 73.83 o -7 3 -9 116.85 133.10 73.24 o -5 3 -9 85.82 149.95 69.45 o -3 3 -9 28.02 17.42 64.15 o -1 3 -9 472.07 436.72 68.69 o 1 3 -9 507.86 406.29 24.04 o 3 3 -9 698.82 632.60 30.79 o 5 3 -9 573.20 739.72 91.15 o 7 3 -9 594.17 558.71 86.06 o 9 3 -9 420.42 317.56 75.81 o 11 3 -9 93.44 94.71 97.23 o 13 3 -9 324.18 188.45 109.71 o 15 3 -9 265.59 196.94 88.19 o 17 3 -9 140.67 105.01 15.19 o 19 3 -9 381.26 252.40 22.53 o -6 4 -9 93.48 99.15 79.91 o -4 4 -9 83.47 36.32 79.42 o -2 4 -9 842.03 825.34 87.96 o 0 4 -9 142.09 149.95 70.64 o 2 4 -9 621.97 824.40 146.19 o 4 4 -9 151.67 345.73 124.04 o 6 4 -9 615.40 662.95 121.14 o 8 4 -9 314.54 239.75 118.75 o 10 4 -9 251.32 66.72 101.09 o 12 4 -9 24.00 56.13 107.43 o 2 0 -8 75.78 79.39 5.45 o 4 0 -8 530.59 572.50 16.95 o 6 0 -8 364.10 408.89 13.03 o 8 0 -8 2392.98 2543.41 48.76 o 10 0 -8 1266.00 1343.65 31.91 o 12 0 -8 2740.60 3063.23 60.65 o 14 0 -8 2630.73 2858.11 51.69 o 16 0 -8 1816.52 1949.07 45.54 o 18 0 -8 821.53 893.33 25.05 o 20 0 -8 800.69 819.78 22.15 o 22 0 -8 2880.63 3282.84 62.77 o 24 0 -8 194.85 197.41 10.41 o 26 0 -8 745.11 730.11 26.12 o 28 0 -8 318.54 227.94 13.14 o 30 0 -8 203.92 210.75 100.11 o 32 0 -8 504.18 635.04 111.24 o 34 0 -8 181.38 147.59 103.35 o 36 0 -8 684.35 548.85 115.50 o 38 0 -8 611.55 625.33 121.68 o -25 1 -8 324.85 295.57 125.21 o -23 1 -8 356.04 233.31 95.49 o -21 1 -8 80.57 28.09 70.20 o -19 1 -8 1063.02 1205.64 95.10 o -17 1 -8 385.33 398.53 67.55 o -15 1 -8 404.01 465.46 65.34 o -13 1 -8 554.06 533.87 63.29 o -11 1 -8 13.30 43.64 50.44 o -9 1 -8 109.00 96.91 6.98 o -7 1 -8 559.93 553.39 23.50 o -5 1 -8 1483.29 1514.12 38.86 o -3 1 -8 69.28 62.07 4.57 o -1 1 -8 376.98 390.22 11.45 o 1 1 -8 99.92 96.29 6.65 o 3 1 -8 555.17 559.47 16.77 o 5 1 -8 882.74 917.58 23.42 o 7 1 -8 1797.00 1853.54 40.24 o 9 1 -8 308.68 327.40 12.25 o 11 1 -8 1022.76 1094.22 27.73 o 13 1 -8 205.21 202.42 9.63 o 15 1 -8 174.87 180.59 8.67 o 17 1 -8 341.67 333.27 12.36 o 19 1 -8 468.53 490.12 16.41 o 21 1 -8 214.14 220.20 10.51 o 23 1 -8 19.87 21.08 6.96 o 25 1 -8 1412.03 1449.63 38.03 o 27 1 -8 309.55 282.41 18.41 o 29 1 -8 862.74 849.58 36.63 o 31 1 -8 309.38 339.76 90.89 o 33 1 -8 52.06 156.73 97.23 o 35 1 -8 81.46 130.51 106.03 o 37 1 -8 9.66 12.23 103.43 o -22 2 -8 129.46 268.00 130.30 o -20 2 -8 58.94 39.28 79.78 o -18 2 -8 8.82 -73.89 73.89 o -16 2 -8 188.97 210.75 68.77 o -14 2 -8 48.72 19.78 59.32 o -12 2 -8 106.02 69.39 58.26 o -10 2 -8 232.14 234.79 53.32 o -8 2 -8 120.86 130.87 54.93 o -6 2 -8 2.78 -36.89 45.41 o -4 2 -8 555.06 540.57 56.21 o -2 2 -8 117.73 57.11 46.76 o 0 2 -8 429.11 360.86 49.59 o 2 2 -8 308.69 310.13 13.06 o 4 2 -8 47.65 51.64 6.96 o 6 2 -8 412.99 444.17 16.30 o 8 2 -8 482.03 500.87 17.32 o 10 2 -8 168.22 157.95 8.90 o 12 2 -8 34.54 34.22 6.02 o 14 2 -8 368.47 383.24 22.07 o 16 2 -8 292.41 250.86 14.28 o 18 2 -8 9.23 10.59 4.93 o 20 2 -8 36.52 22.59 5.66 o 22 2 -8 7.85 -2.86 7.04 o 24 2 -8 82.50 71.55 9.01 o 26 2 -8 57.96 50.03 9.81 o 28 2 -8 32.15 10.90 10.64 o 30 2 -8 168.49 167.81 15.45 o 32 2 -8 242.96 261.17 96.34 o 34 2 -8 63.56 88.84 75.94 o 36 2 -8 236.69 48.00 50.68 o -19 3 -8 291.17 54.93 93.15 o -17 3 -8 596.75 743.25 97.51 o -15 3 -8 430.67 632.60 91.59 o -13 3 -8 266.28 253.93 79.08 o -11 3 -8 311.44 301.13 73.26 o -9 3 -8 167.78 172.44 66.44 o -7 3 -8 245.88 214.05 59.87 o -5 3 -8 402.32 450.30 56.75 o -3 3 -8 136.98 130.51 50.81 o -1 3 -8 37.52 28.27 51.92 o 1 3 -8 1404.50 1460.69 52.96 o 3 3 -8 953.63 974.07 87.49 o 5 3 -8 146.91 164.49 13.63 o 7 3 -8 393.93 381.35 20.15 o 9 3 -8 817.55 858.05 119.89 o 11 3 -8 181.72 246.30 71.81 o 13 3 -8 144.11 164.91 77.39 o 15 3 -8 0.73 50.26 89.33 o 17 3 -8 19.29 -13.50 67.01 o 19 3 -8 110.37 93.77 11.86 o 31 3 -8 59.71 -87.00 87.00 o 33 3 -8 80.89 89.15 81.54 o -14 4 -8 179.62 201.51 93.31 o -12 4 -8 53.22 18.38 88.40 o -10 4 -8 55.18 118.98 85.41 o -8 4 -8 704.71 705.94 90.76 o -6 4 -8 310.33 446.20 75.55 o -4 4 -8 1337.07 1359.05 100.99 o -2 4 -8 369.95 371.97 68.98 o 0 4 -8 639.12 522.76 66.31 o 2 4 -8 532.28 483.71 26.92 o 4 4 -8 45.88 43.43 12.75 o 6 4 -8 41.91 11.11 11.40 o 8 4 -8 88.38 85.23 12.80 o 10 4 -8 291.52 271.69 20.17 o -5 5 -8 353.59 390.22 92.29 o -3 5 -8 10.26 92.53 114.70 o -1 5 -8 387.31 413.46 126.46 o 1 5 -8 54.05 -31.44 111.11 o 3 5 -8 68.76 27.26 124.82 o 5 5 -8 212.91 152.34 122.10 o -29 1 -7 89.59 -112.05 121.45 o -27 1 -7 31.01 29.13 81.93 o -25 1 -7 184.84 184.48 78.35 o -23 1 -7 102.34 209.82 75.16 o -21 1 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-24 2 -7 764.54 752.05 95.43 o -22 2 -7 1497.24 1677.57 117.48 o -20 2 -7 190.07 196.50 18.51 o -18 2 -7 400.44 414.78 24.27 o -16 2 -7 62.74 86.14 14.36 o -14 2 -7 0.94 -4.93 11.97 o -12 2 -7 73.48 80.84 11.89 o -10 2 -7 32.40 31.62 4.88 o -8 2 -7 1907.77 2012.19 39.02 o -6 2 -7 4638.82 5037.54 164.67 o -4 2 -7 1739.86 1821.76 82.53 o -2 2 -7 976.69 976.07 55.38 o 0 2 -7 1906.08 1981.94 86.09 o 2 2 -7 339.06 362.11 13.50 o 4 2 -7 1582.86 1591.59 38.58 o 6 2 -7 257.04 250.86 11.24 o 8 2 -7 103.49 97.56 7.32 o 10 2 -7 442.04 512.48 16.77 o 12 2 -7 1179.62 1225.87 32.71 o 14 2 -7 1298.77 1417.90 25.49 o 16 2 -7 2896.36 3183.90 54.54 o 18 2 -7 1677.87 1737.49 36.27 o 20 2 -7 960.51 1065.64 27.36 o 22 2 -7 852.07 907.84 24.27 o 24 2 -7 525.04 516.14 17.58 o 26 2 -7 14.97 13.27 9.40 o 28 2 -7 46.89 48.24 11.63 o 30 2 -7 2.14 0.26 10.25 o 32 2 -7 208.78 133.10 88.11 o 34 2 -7 234.23 157.95 112.98 o 36 2 -7 352.40 152.73 113.50 o 38 2 -7 415.90 402.40 117.01 o -25 3 -7 43.13 133.10 136.82 o -23 3 -7 120.80 197.41 124.07 o -21 3 -7 458.75 602.98 130.56 o -19 3 -7 194.60 202.42 102.24 o -17 3 -7 357.02 383.89 27.78 o -15 3 -7 270.52 321.01 23.68 o -13 3 -7 746.06 843.95 40.27 o -11 3 -7 274.34 269.04 18.51 o -9 3 -7 147.47 115.16 56.70 o -7 3 -7 150.50 218.78 47.20 o -5 3 -7 685.96 668.76 57.50 o -3 3 -7 1473.05 1360.24 72.51 o -1 3 -7 1637.40 1656.52 77.39 o 1 3 -7 570.82 564.06 24.48 o 3 3 -7 772.38 761.81 24.01 o 5 3 -7 1415.19 1437.38 39.10 o 7 3 -7 428.01 436.05 20.87 o 9 3 -7 874.35 892.37 26.95 o 11 3 -7 788.88 783.31 34.27 o 13 3 -7 186.29 177.99 15.47 o 15 3 -7 410.25 382.62 25.21 o 17 3 -7 22.47 10.07 3.89 o 19 3 -7 667.33 660.46 23.18 o 21 3 -7 201.32 176.28 12.41 o 23 3 -7 272.12 246.30 15.16 o 25 3 -7 722.57 683.02 28.64 o 27 3 -7 524.23 438.75 22.27 o 29 3 -7 22.07 8.80 12.41 o 31 3 -7 574.13 676.29 108.10 o 33 3 -7 327.17 213.09 104.91 o 35 3 -7 202.71 209.82 105.01 o 37 3 -7 7.90 165.74 134.43 o -20 4 -7 129.99 135.34 138.32 o -18 4 -7 234.66 322.18 126.67 o -16 4 -7 114.76 -0.52 120.93 o -14 4 -7 307.43 424.03 126.74 o -12 4 -7 318.27 403.70 112.02 o -10 4 -7 61.93 123.97 96.16 o -8 4 -7 1.43 9.37 79.31 o -6 4 -7 120.47 196.06 88.89 o -4 4 -7 32.45 -18.38 52.34 o -2 4 -7 393.45 419.38 58.08 o 0 4 -7 587.55 599.03 67.03 o 2 4 -7 318.88 282.95 20.07 o 4 4 -7 328.96 309.59 19.83 o 6 4 -7 25.84 34.79 10.83 o 8 4 -7 45.42 46.44 11.19 o 10 4 -7 215.50 163.66 15.27 o 12 4 -7 306.03 287.86 20.22 o 18 4 -7 183.03 140.63 14.15 o 32 4 -7 427.31 58.34 112.46 o -13 5 -7 47.33 -45.15 122.54 o -11 5 -7 306.16 269.04 133.21 o -9 5 -7 302.47 476.65 141.41 o -7 5 -7 13.18 100.44 108.18 o -5 5 -7 399.66 499.44 114.52 o -3 5 -7 94.05 105.01 67.71 o -1 5 -7 33.95 63.35 73.37 o 1 5 -7 437.27 418.08 127.16 o 3 5 -7 447.35 403.70 123.68 o 2 0 -6 988.83 981.10 20.20 o 4 0 -6 2031.16 2168.32 37.51 o 6 0 -6 197.06 197.41 6.80 o 8 0 -6 1277.03 1349.57 23.68 o 10 0 -6 1029.68 1078.28 23.29 o 12 0 -6 1030.13 999.36 21.39 o 14 0 -6 1530.45 1604.46 32.27 o 16 0 -6 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