#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214642.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_2214642_Fobs loop_ _publ_author_name 'Kishbaugh, Tara L. S.' 'Gribble, Gordon W.' 'Jasinski, Jerry P.' _publ_section_title ; 2-tert-Butyl-4-(phenylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indole ; _journal_coeditor_code FL2137 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3409 _journal_volume 63 _journal_year 2007 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.1131 _cell_length_b 16.1399 _cell_length_c 12.1461 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file fl2137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Kishbaugh/Gribble/Jasinski TK-2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y-1/2, -z-1/2' 'x-1/2, y, -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 4799.56 5405.85 70.72 o 4 0 0 32608.13 36909.36 435.61 o 6 0 0 892.63 1064.82 42.20 o 8 0 0 425.83 467.40 40.65 o 10 0 0 725.27 520.75 49.33 o 12 0 0 25.87 51.83 47.49 o 14 0 0 37.61 -17.70 58.07 o 16 0 0 938.33 942.60 83.67 o 18 0 0 307.04 -2.74 82.83 o 20 0 0 104.18 93.60 87.91 o 22 0 0 435.88 345.45 55.02 o 2 1 0 6269.54 6334.89 82.43 o 4 1 0 72981.20 77751.04 898.13 o 6 1 0 20120.14 22173.28 279.02 o 8 1 0 661.69 691.40 44.28 o 10 1 0 252.59 197.34 22.69 o 12 1 0 3311.42 3225.28 92.65 o 14 1 0 11.70 96.34 56.29 o 16 1 0 106.57 21.11 72.60 o 18 1 0 225.97 82.39 79.33 o 20 1 0 1.00 85.24 81.45 o 22 1 0 6.21 138.80 97.23 o 0 2 0 48917.22 46473.84 535.92 o 2 2 0 12457.81 12527.35 155.46 o 4 2 0 34352.36 35167.53 418.62 o 6 2 0 19101.75 19980.91 255.59 o 8 2 0 20319.52 22206.65 290.35 o 10 2 0 6600.57 7232.57 131.47 o 12 2 0 421.86 319.90 26.78 o 14 2 0 2448.63 2266.02 96.20 o 16 2 0 364.27 436.77 43.28 o 18 2 0 63.91 89.24 74.12 o 20 2 0 160.51 89.86 90.30 o 22 2 0 203.09 36.08 108.97 o 2 3 0 317.80 392.03 26.00 o 4 3 0 992.77 702.19 34.95 o 6 3 0 107.21 107.25 16.23 o 8 3 0 16546.75 19002.64 256.21 o 10 3 0 453.82 485.38 34.60 o 12 3 0 1760.73 1804.73 76.27 o 14 3 0 139.70 239.91 31.98 o 16 3 0 69.33 65.30 73.75 o 18 3 0 84.83 98.68 74.07 o 20 3 0 51.96 88.70 86.99 o 22 3 0 89.86 123.93 105.86 o 0 4 0 89264.42 84139.83 972.45 o 2 4 0 1349.97 1330.07 39.36 o 4 4 0 8209.87 8494.06 123.74 o 6 4 0 2036.14 1651.70 52.72 o 8 4 0 7686.40 7954.20 131.89 o 10 4 0 1128.64 1087.43 58.64 o 12 4 0 2037.04 2075.97 80.38 o 14 4 0 5214.05 5677.16 140.91 o 16 4 0 684.08 677.80 59.83 o 18 4 0 35.89 -31.24 80.56 o 20 4 0 11.15 15.39 89.43 o 22 4 0 282.41 377.69 57.06 o 2 5 0 922.93 956.96 39.11 o 4 5 0 14.80 59.35 16.45 o 6 5 0 1223.00 1238.80 47.60 o 8 5 0 278.38 500.58 46.31 o 10 5 0 25.61 62.48 43.69 o 12 5 0 0.04 -52.79 52.84 o 14 5 0 333.14 354.94 35.63 o 16 5 0 576.71 616.78 49.32 o 18 5 0 327.63 404.87 44.44 o 20 5 0 4.61 -95.55 95.55 o 22 5 0 162.36 294.92 56.03 o 0 6 0 3367.07 2823.90 64.20 o 2 6 0 1513.51 1152.79 43.87 o 4 6 0 4889.40 5187.91 94.42 o 6 6 0 4568.51 4821.39 95.50 o 8 6 0 4578.95 5321.52 108.07 o 10 6 0 936.17 762.14 58.49 o 12 6 0 4519.78 4730.92 120.88 o 14 6 0 909.40 904.49 78.78 o 16 6 0 10.46 -61.25 76.22 o 18 6 0 1083.22 1058.05 74.14 o 20 6 0 119.88 135.52 46.48 o 22 6 0 424.23 485.59 59.97 o 2 7 0 70.10 44.16 16.99 o 4 7 0 341.54 283.62 27.52 o 6 7 0 1681.09 1927.12 65.40 o 8 7 0 793.52 943.51 55.97 o 10 7 0 1718.79 1657.56 74.25 o 12 7 0 467.22 613.89 48.12 o 14 7 0 850.70 791.50 60.28 o 16 7 0 62.43 110.84 38.69 o 18 7 0 136.44 83.20 95.65 o 20 7 0 13.63 41.92 94.24 o 22 7 0 56.03 161.02 110.91 o 0 8 0 4746.21 4996.51 97.96 o 2 8 0 185.37 284.29 28.38 o 4 8 0 2155.29 1886.14 64.58 o 6 8 0 313.29 366.89 34.85 o 8 8 0 6283.12 5938.31 125.23 o 10 8 0 158.59 175.35 27.03 o 12 8 0 2307.12 2574.60 101.43 o 14 8 0 1066.81 988.58 86.04 o 16 8 0 914.82 877.30 69.43 o 18 8 0 720.29 624.44 60.50 o 20 8 0 134.95 143.93 72.67 o 2 9 0 16.42 33.19 42.07 o 4 9 0 5.00 15.73 41.67 o 6 9 0 208.11 275.46 25.50 o 8 9 0 262.91 277.11 29.07 o 10 9 0 38.42 60.61 55.80 o 12 9 0 254.95 286.67 34.67 o 14 9 0 131.35 117.33 77.75 o 16 9 0 619.46 738.12 70.16 o 18 9 0 493.24 474.80 51.12 o 20 9 0 353.40 374.74 56.50 o 0 10 0 3313.21 3829.19 97.60 o 2 10 0 1940.02 1898.53 70.29 o 4 10 0 644.59 728.85 56.75 o 6 10 0 3386.85 3467.24 98.89 o 8 10 0 2582.08 2916.61 98.43 o 10 10 0 83.24 37.90 62.24 o 12 10 0 72.01 -8.46 69.22 o 14 10 0 774.85 995.92 67.92 o 16 10 0 2.44 46.16 85.32 o 18 10 0 440.84 525.15 52.92 o 20 10 0 246.98 320.94 56.59 o 2 11 0 9.73 -84.31 84.31 o 4 11 0 1697.33 1725.01 76.00 o 6 11 0 195.08 233.13 30.95 o 8 11 0 627.48 576.09 52.73 o 10 11 0 505.61 446.66 37.71 o 12 11 0 834.92 1056.47 86.84 o 14 11 0 22.09 -39.43 79.47 o 16 11 0 30.55 1.41 93.18 o 18 11 0 317.58 374.83 53.78 o 20 11 0 18.44 -58.71 105.93 o 0 12 0 2047.95 2223.55 89.43 o 2 12 0 629.58 634.01 49.92 o 4 12 0 124.31 14.45 63.50 o 6 12 0 1454.65 1488.34 83.14 o 8 12 0 3.14 -40.98 69.26 o 10 12 0 5.21 51.66 70.52 o 12 12 0 92.14 59.13 80.49 o 14 12 0 382.57 501.97 46.29 o 16 12 0 1295.28 1274.71 119.83 o 18 12 0 149.87 259.68 53.46 o 2 13 0 57.07 -91.80 91.80 o 4 13 0 2458.35 2696.73 103.90 o 6 13 0 825.42 848.57 83.76 o 8 13 0 47.49 106.01 71.36 o 10 13 0 575.97 619.02 49.72 o 12 13 0 12.33 1.97 78.34 o 14 13 0 454.11 497.17 48.61 o 16 13 0 31.28 -85.56 102.04 o 18 13 0 103.39 170.64 112.64 o 0 14 0 867.02 988.16 84.92 o 2 14 0 118.18 -34.25 80.36 o 4 14 0 38.48 -74.54 74.54 o 6 14 0 760.51 865.88 59.00 o 8 14 0 1075.29 1008.52 96.81 o 10 14 0 651.90 763.43 67.53 o 12 14 0 373.94 399.67 46.26 o 14 14 0 356.09 360.43 51.42 o 16 14 0 581.78 653.95 65.65 o 2 15 0 519.58 387.74 45.99 o 4 15 0 158.35 109.46 38.27 o 6 15 0 1.77 -76.49 76.49 o 8 15 0 11.77 -79.10 81.79 o 10 15 0 1.33 -68.77 83.15 o 12 15 0 54.64 119.84 93.78 o 14 15 0 713.30 904.96 81.61 o 16 15 0 35.03 -88.60 111.80 o 0 16 0 67.50 7.92 75.23 o 2 16 0 16.16 -106.60 106.60 o 4 16 0 0.82 -79.89 79.89 o 6 16 0 182.56 137.01 84.33 o 8 16 0 356.42 366.08 44.27 o 10 16 0 8.13 76.34 86.28 o 12 16 0 394.97 383.62 51.17 o 14 16 0 168.47 46.43 107.98 o 2 17 0 492.18 500.68 49.40 o 4 17 0 9.40 65.22 85.24 o 6 17 0 150.48 132.00 91.63 o 8 17 0 85.26 108.03 90.42 o 10 17 0 102.09 67.66 99.45 o 12 17 0 8.02 -101.17 105.76 o 0 18 0 591.39 635.86 59.11 o 2 18 0 566.24 357.25 57.07 o 4 18 0 36.37 61.89 92.35 o 6 18 0 591.55 549.79 56.65 o 8 18 0 0.35 28.21 96.61 o 10 18 0 0.41 -19.21 99.91 o 12 18 0 90.89 189.87 108.35 o 2 19 0 10.23 -103.17 103.17 o 4 19 0 35.34 50.57 99.52 o 6 19 0 191.82 144.23 114.34 o 8 19 0 216.16 123.69 110.47 o 0 20 0 36.38 -8.46 107.12 o 2 20 0 190.53 113.51 108.55 o 4 20 0 45.96 5.70 108.42 o 6 20 0 152.98 67.29 84.14 o 1 1 1 12408.51 12212.57 147.91 o 2 1 1 10776.63 10826.15 135.19 o 3 1 1 8518.61 8592.34 113.92 o 4 1 1 3446.12 7405.67 108.01 o 5 1 1 2752.73 -123.96 123.96 o 6 1 1 5991.35 5068.02 101.93 o 7 1 1 138.06 -47.40 47.40 o 8 1 1 188.28 199.51 19.01 o 9 1 1 9.13 51.04 38.64 o 10 1 1 3.29 3.65 40.56 o 11 1 1 458.45 614.53 54.04 o 12 1 1 156.30 88.58 51.19 o 13 1 1 107.64 143.81 26.98 o 14 1 1 342.82 284.61 31.99 o 15 1 1 118.96 69.59 70.52 o 16 1 1 2371.90 2636.17 108.46 o 17 1 1 237.37 97.75 87.39 o 18 1 1 10.16 -40.09 76.91 o 19 1 1 126.17 130.67 84.85 o 20 1 1 34.16 -6.29 91.19 o 21 1 1 112.08 101.17 98.81 o 22 1 1 65.21 -14.70 104.16 o 23 1 1 122.67 168.99 117.06 o 0 2 1 413.90 432.39 21.12 o 1 2 1 217.83 196.25 19.27 o 2 2 1 35.97 41.21 20.81 o 3 2 1 28520.59 29234.90 348.90 o 4 2 1 694.40 589.80 32.35 o 5 2 1 497.19 465.48 33.77 o 6 2 1 3143.74 3369.57 68.47 o 7 2 1 204.40 287.97 26.29 o 8 2 1 960.20 1110.30 51.07 o 9 2 1 3132.04 3607.27 84.13 o 10 2 1 25.63 16.72 43.82 o 11 2 1 932.82 1048.98 59.92 o 12 2 1 17.83 18.44 48.90 o 13 2 1 107.47 149.29 27.49 o 14 2 1 311.88 330.53 32.95 o 15 2 1 56.77 85.42 32.80 o 16 2 1 7.80 74.07 69.39 o 17 2 1 73.70 24.46 74.10 o 18 2 1 9.53 -78.73 78.73 o 19 2 1 107.32 76.86 82.75 o 20 2 1 8.20 -12.55 88.28 o 21 2 1 31.00 20.98 95.82 o 22 2 1 5.45 -105.19 105.19 o 23 2 1 28.22 117.03 111.87 o 1 3 1 11122.40 10840.20 140.53 o 2 3 1 15296.80 15288.22 192.05 o 3 3 1 628.32 702.85 32.42 o 4 3 1 47.68 32.65 29.12 o 5 3 1 10146.21 10462.85 146.86 o 6 3 1 4986.75 5123.60 90.18 o 7 3 1 247.45 371.88 28.26 o 8 3 1 206.29 331.74 28.71 o 9 3 1 484.28 438.46 32.24 o 10 3 1 1610.08 1451.26 63.86 o 11 3 1 55.22 50.90 46.26 o 12 3 1 31.32 35.01 52.20 o 13 3 1 0.07 -31.81 55.16 o 14 3 1 253.98 260.12 32.92 o 15 3 1 1824.43 1999.41 98.27 o 16 3 1 1868.14 1815.68 103.11 o 17 3 1 269.55 167.86 40.71 o 18 3 1 118.55 135.97 78.91 o 19 3 1 355.60 359.87 44.88 o 20 3 1 118.75 162.99 46.51 o 21 3 1 412.83 398.74 52.35 o 22 3 1 122.15 149.46 104.45 o 23 3 1 148.87 181.59 56.99 o 0 4 1 155.73 161.88 14.35 o 1 4 1 7928.65 8692.84 120.95 o 2 4 1 1632.24 1698.73 44.33 o 3 4 1 5113.02 5130.07 84.47 o 4 4 1 581.78 546.24 36.26 o 5 4 1 100.19 77.33 16.23 o 6 4 1 577.91 769.21 41.61 o 7 4 1 788.88 988.47 48.77 o 8 4 1 1067.18 1132.27 54.60 o 9 4 1 168.81 61.75 44.22 o 10 4 1 0.52 16.37 42.88 o 11 4 1 233.47 248.90 25.82 o 12 4 1 591.90 641.63 60.85 o 13 4 1 475.61 436.16 37.91 o 14 4 1 80.43 40.86 65.03 o 15 4 1 212.74 218.29 35.68 o 16 4 1 217.60 236.93 38.10 o 17 4 1 376.01 490.85 42.34 o 18 4 1 0.05 -35.98 83.79 o 19 4 1 37.98 68.75 47.86 o 20 4 1 1.58 100.51 91.21 o 21 4 1 35.55 60.49 99.35 o 22 4 1 60.95 -3.43 110.05 o 23 4 1 8.68 97.35 111.08 o 1 5 1 4229.69 4487.84 78.47 o 2 5 1 196.35 307.95 23.21 o 3 5 1 0.74 -8.16 31.22 o 4 5 1 898.29 827.19 40.84 o 5 5 1 89.83 27.00 32.82 o 6 5 1 1099.96 1122.40 49.74 o 7 5 1 1.61 -38.22 38.22 o 8 5 1 1019.28 1209.25 55.02 o 9 5 1 481.48 653.17 50.61 o 10 5 1 45.38 -12.13 45.47 o 11 5 1 125.18 203.22 25.94 o 12 5 1 43.90 26.68 54.89 o 13 5 1 162.20 181.42 30.92 o 14 5 1 47.12 60.02 66.08 o 15 5 1 869.32 822.97 82.31 o 16 5 1 349.06 323.06 40.47 o 17 5 1 330.08 475.06 43.23 o 18 5 1 12.31 -19.60 82.90 o 19 5 1 267.24 306.27 46.29 o 20 5 1 116.64 102.28 94.32 o 21 5 1 209.96 70.06 101.74 o 22 5 1 117.56 94.54 111.51 o 0 6 1 2278.00 2093.81 56.56 o 1 6 1 252.15 309.98 25.48 o 2 6 1 1269.90 1341.79 47.19 o 3 6 1 152.26 190.26 17.80 o 4 6 1 1228.58 1186.31 48.81 o 5 6 1 13.05 -3.25 34.47 o 6 6 1 2492.84 2480.10 69.56 o 7 6 1 401.59 351.18 30.75 o 8 6 1 1892.42 2157.76 70.07 o 9 6 1 426.16 631.54 53.30 o 10 6 1 59.97 66.13 47.57 o 11 6 1 441.02 408.80 39.71 o 12 6 1 0.02 38.84 55.92 o 13 6 1 1036.57 1129.90 76.62 o 14 6 1 3.68 -67.88 67.88 o 15 6 1 24.79 -37.36 71.58 o 16 6 1 610.28 712.18 62.50 o 17 6 1 1375.31 1341.07 104.57 o 18 6 1 16.94 6.34 84.95 o 19 6 1 81.45 58.93 52.10 o 20 6 1 2.61 -23.23 92.05 o 21 6 1 34.23 36.40 100.85 o 22 6 1 0.50 40.02 113.55 o 1 7 1 1123.92 1209.45 49.20 o 2 7 1 7.19 15.73 35.98 o 3 7 1 70.91 113.01 18.10 o 4 7 1 732.83 1010.61 48.05 o 5 7 1 22.82 -24.09 37.65 o 6 7 1 765.43 837.64 50.37 o 7 7 1 112.82 -48.87 48.87 o 8 7 1 2112.34 2295.38 75.48 o 9 7 1 104.87 23.62 51.24 o 10 7 1 249.77 248.08 26.83 o 11 7 1 32.14 69.12 53.66 o 12 7 1 88.44 87.83 59.95 o 13 7 1 1986.16 2155.16 93.81 o 14 7 1 69.22 -24.26 73.14 o 15 7 1 107.39 116.39 77.16 o 16 7 1 583.06 534.46 50.95 o 17 7 1 12.42 92.17 82.88 o 18 7 1 16.09 41.77 88.67 o 19 7 1 217.82 157.52 97.11 o 20 7 1 56.11 65.79 94.24 o 21 7 1 135.51 182.99 108.20 o 22 7 1 59.00 145.90 112.34 o 0 8 1 459.98 580.94 43.06 o 1 8 1 1175.49 865.35 68.32 o 2 8 1 1569.65 1748.38 59.63 o 3 8 1 43.24 36.45 27.10 o 4 8 1 1378.01 1065.88 54.16 o 5 8 1 164.27 176.29 21.70 o 6 8 1 2734.80 3161.41 84.49 o 7 8 1 1064.89 1163.97 60.79 o 8 8 1 996.44 1098.56 62.88 o 9 8 1 915.09 1011.16 63.30 o 10 8 1 12.23 -40.49 54.89 o 11 8 1 216.21 209.54 29.72 o 12 8 1 16.38 52.03 61.32 o 13 8 1 226.82 221.99 35.98 o 14 8 1 102.24 96.05 36.72 o 15 8 1 1161.78 1206.23 100.96 o 16 8 1 288.19 343.17 43.11 o 17 8 1 215.66 218.41 45.84 o 18 8 1 2.60 -34.79 92.62 o 19 8 1 82.67 103.76 97.80 o 20 8 1 4.71 -105.78 105.78 o 21 8 1 1.70 -87.26 104.55 o 1 9 1 331.45 91.77 64.05 o 2 9 1 456.29 338.41 32.04 o 3 9 1 370.27 363.67 33.15 o 4 9 1 510.29 419.58 34.26 o 5 9 1 718.74 801.84 55.72 o 6 9 1 4.19 -0.10 47.27 o 7 9 1 719.83 756.59 62.53 o 8 9 1 1361.76 1611.07 75.12 o 9 9 1 1036.21 894.63 71.36 o 10 9 1 69.32 32.20 58.84 o 11 9 1 649.70 766.47 73.20 o 12 9 1 78.43 12.50 66.65 o 13 9 1 209.62 304.69 36.47 o 14 9 1 330.04 327.12 40.79 o 15 9 1 106.80 70.38 83.03 o 16 9 1 131.86 154.66 44.78 o 17 9 1 114.47 99.42 45.64 o 18 9 1 105.44 112.59 92.37 o 19 9 1 21.59 122.28 95.03 o 20 9 1 114.65 165.58 52.18 o 21 9 1 65.29 11.61 113.18 o 0 10 1 1837.58 1865.09 70.51 o 1 10 1 0.23 -71.48 71.48 o 2 10 1 593.75 491.47 37.81 o 3 10 1 108.16 110.65 22.88 o 4 10 1 102.27 184.01 24.09 o 5 10 1 908.05 855.22 60.53 o 6 10 1 1095.59 819.63 65.64 o 7 10 1 393.71 489.71 42.12 o 8 10 1 1298.23 1261.90 78.94 o 9 10 1 339.48 327.89 33.29 o 10 10 1 14.44 -20.07 66.01 o 11 10 1 274.36 308.55 35.73 o 12 10 1 31.90 24.19 40.98 o 13 10 1 210.93 230.59 38.47 o 14 10 1 7.53 56.96 78.09 o 15 10 1 1046.04 1069.07 74.37 o 16 10 1 624.80 803.82 72.93 o 17 10 1 99.12 84.53 66.75 o 18 10 1 0.24 -57.31 95.01 o 19 10 1 0.01 -2.24 97.79 o 20 10 1 0.06 -106.55 106.55 o 1 11 1 62.75 -17.53 53.88 o 2 11 1 475.66 -145.14 145.14 o 3 11 1 456.39 480.99 42.67 o 4 11 1 12.60 52.42 26.14 o 5 11 1 670.06 618.66 46.69 o 6 11 1 2.85 -36.94 60.56 o 7 11 1 2546.74 2871.29 102.33 o 8 11 1 1933.63 2019.59 95.34 o 9 11 1 2254.40 2530.29 104.70 o 10 11 1 212.87 193.11 36.45 o 11 11 1 1727.32 1809.69 97.35 o 12 11 1 469.08 499.54 45.85 o 13 11 1 56.45 117.97 72.91 o 14 11 1 13.14 -3.03 78.63 o 15 11 1 44.80 11.47 88.05 o 16 11 1 83.04 136.73 90.69 o 17 11 1 98.61 104.03 98.22 o 18 11 1 145.79 138.88 105.86 o 19 11 1 46.07 131.48 98.44 o 0 12 1 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