#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224641.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_2224641_Fobs loop_ _publ_author_name 'Hou, Yongjiang' _publ_section_title ; (5''E)-1''-Benzyl-1'-methyl-5''-[4-(methylsulfanyl)benzylidene]-4'-[4-(methylsulfanyl)phenyl]dispiro[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione dichloromethane solvate ; _journal_coeditor_code HB5259 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o244 _journal_volume 66 _journal_year 2010 _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 119.578 _cell_angle_gamma 90.000 _cell_length_a 36.4562 _cell_length_b 8.6164 _cell_length_c 26.1844 _exptl_crystal_F_000 3000.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file hb5259Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r91012h in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.52 _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 4 0 0 13348.89 10708.80 1031.41 o 10 0 0 22688.65 22531.79 1755.25 o 12 0 0 92901.66 87644.25 3741.87 o 14 0 0 6654.73 5203.09 307.26 o 16 0 0 8457.92 9527.55 997.84 o 18 0 0 24822.57 25095.76 1256.92 o 20 0 0 6956.81 7598.95 1077.80 o 22 0 0 10050.26 9616.89 1141.40 o 24 0 0 38.03 76.99 197.66 o 26 0 0 25981.78 13491.21 10046.00 o 28 0 0 6249.10 4221.18 1484.73 o 30 0 0 983.47 604.85 577.24 o 32 0 0 143.16 63.79 152.73 o 34 0 0 9422.41 8472.10 1537.73 o 36 0 0 133.71 89.69 300.03 o 1 1 0 8193.44 7907.33 539.50 o 3 1 0 6392.41 6034.29 218.48 o 5 1 0 18506.13 19901.43 971.24 o 7 1 0 684.16 671.97 64.97 o 9 1 0 45047.80 41782.90 1489.20 o 11 1 0 7332.72 7288.60 272.88 o 13 1 0 7310.82 7156.00 388.83 o 15 1 0 3408.23 3256.84 935.68 o 17 1 0 4719.01 5177.29 297.57 o 19 1 0 747.23 860.91 139.38 o 21 1 0 11749.70 11291.38 883.83 o 23 1 0 8197.12 8833.42 697.12 o 25 1 0 2016.39 2168.36 469.58 o 27 1 0 2112.38 2052.19 429.01 o 29 1 0 472.03 503.37 322.43 o 31 1 0 3461.82 2719.77 355.07 o 33 1 0 302.05 270.48 235.41 o 35 1 0 3070.71 3565.73 693.46 o 37 1 0 52.09 46.47 231.64 o 0 2 0 23952.84 23189.51 1449.87 o 2 2 0 19891.20 19883.27 1177.61 o 4 2 0 30238.13 32386.12 1004.31 o 6 2 0 642.23 671.41 62.13 o 8 2 0 19458.26 20112.82 1030.45 o 10 2 0 507.41 491.48 104.06 o 12 2 0 21322.90 22689.22 1292.19 o 14 2 0 803.72 913.56 181.40 o 16 2 0 7005.10 5981.25 740.58 o 18 2 0 3372.98 2655.38 599.06 o 20 2 0 3121.25 3098.61 421.69 o 22 2 0 865.07 837.43 224.36 o 24 2 0 5445.59 3777.86 896.35 o 26 2 0 176.19 109.76 135.78 o 28 2 0 13.95 47.71 156.30 o 30 2 0 6789.25 6686.52 973.34 o 32 2 0 680.05 544.37 332.40 o 34 2 0 81.92 97.98 157.05 o 36 2 0 792.88 589.27 535.21 o 1 3 0 7469.05 7280.29 266.62 o 3 3 0 7.41 42.26 60.35 o 5 3 0 3687.96 4525.70 202.88 o 7 3 0 18533.49 18313.16 1040.04 o 9 3 0 23066.76 27280.67 962.59 o 11 3 0 699.97 978.02 112.50 o 13 3 0 1455.87 1913.61 168.82 o 15 3 0 9424.29 9614.47 626.58 o 17 3 0 11609.52 8002.80 2328.40 o 19 3 0 1759.03 1774.71 355.19 o 21 3 0 52.63 50.38 83.41 o 23 3 0 491.25 339.81 222.58 o 25 3 0 9133.89 9450.66 1091.31 o 27 3 0 38.33 85.26 160.55 o 29 3 0 2405.42 2439.24 397.06 o 31 3 0 866.47 1102.36 646.15 o 33 3 0 950.55 540.30 338.70 o 35 3 0 1432.57 1377.76 464.06 o 0 4 0 8521.29 8347.66 708.82 o 2 4 0 2.78 25.66 44.02 o 4 4 0 16668.46 17409.77 991.90 o 6 4 0 20470.82 21790.18 1229.39 o 8 4 0 5589.64 6649.90 319.17 o 10 4 0 2.47 26.40 65.39 o 12 4 0 13.54 53.91 102.43 o 14 4 0 10508.46 11628.65 657.82 o 16 4 0 2758.16 1985.24 652.38 o 18 4 0 57.34 177.72 129.74 o 20 4 0 116.48 131.77 121.52 o 22 4 0 1276.65 1710.65 1064.22 o 24 4 0 1492.84 1493.99 859.14 o 26 4 0 325.11 237.57 215.39 o 28 4 0 576.35 685.81 413.11 o 30 4 0 377.06 520.03 383.73 o 32 4 0 103.68 186.61 176.58 o 34 4 0 1696.48 1700.41 462.09 o 1 5 0 378.61 201.90 76.18 o 3 5 0 2965.75 2978.40 280.09 o 5 5 0 12846.44 13610.78 725.71 o 7 5 0 496.42 704.57 213.25 o 9 5 0 1209.63 1521.70 185.90 o 11 5 0 1973.24 2518.13 390.48 o 13 5 0 17.03 38.38 120.49 o 15 5 0 1253.62 680.43 369.04 o 17 5 0 1466.39 1590.02 337.14 o 19 5 0 1193.08 1344.25 915.26 o 21 5 0 8691.95 9773.90 1128.64 o 23 5 0 2323.93 2030.39 406.22 o 25 5 0 1765.26 1637.24 321.62 o 27 5 0 4916.51 5088.02 729.70 o 29 5 0 3566.77 3568.41 639.89 o 31 5 0 18.38 49.80 208.75 o 0 6 0 7326.72 4559.51 1457.82 o 2 6 0 1813.67 1501.50 182.12 o 4 6 0 532.12 384.38 212.46 o 6 6 0 171.35 162.37 101.50 o 8 6 0 125.10 70.41 80.46 o 10 6 0 1295.75 1075.20 189.38 o 12 6 0 2090.76 2484.05 420.65 o 14 6 0 1940.05 2254.73 642.52 o 16 6 0 779.07 1373.73 952.60 o 18 6 0 332.86 451.80 277.20 o 20 6 0 1569.04 1319.18 878.03 o 22 6 0 591.17 617.24 496.52 o 24 6 0 33.81 78.92 359.92 o 26 6 0 563.36 301.51 428.95 o 28 6 0 2576.05 2036.77 1491.26 o 30 6 0 4.11 4.65 364.79 o 1 7 0 8511.65 8658.49 577.44 o 3 7 0 2509.64 2356.86 435.21 o 5 7 0 8912.92 8524.11 591.09 o 7 7 0 7468.80 7490.49 457.42 o 9 7 0 776.80 509.12 230.67 o 11 7 0 353.73 246.97 181.76 o 13 7 0 8611.98 10279.29 1008.93 o 15 7 0 6882.51 7657.27 826.82 o 17 7 0 827.55 686.43 397.24 o 19 7 0 515.03 705.78 496.55 o 21 7 0 2312.66 2306.32 1395.21 o 23 7 0 55.69 106.43 162.53 o 25 7 0 9.87 68.57 147.58 o 27 7 0 2496.36 2243.59 1937.76 o 0 8 0 3067.04 2450.96 797.50 o 2 8 0 1.38 20.28 103.90 o 4 8 0 539.76 359.90 177.70 o 6 8 0 216.89 234.22 157.47 o 8 8 0 70.95 79.75 105.28 o 10 8 0 326.13 213.38 168.62 o 12 8 0 185.67 294.50 167.36 o 14 8 0 1840.55 1462.64 344.59 o 16 8 0 727.70 371.89 282.10 o 18 8 0 22.17 110.04 147.41 o 20 8 0 9.96 96.54 203.63 o 22 8 0 92.44 189.98 302.93 o 1 9 0 2093.39 2216.85 278.26 o 3 9 0 14.08 58.42 93.86 o 5 9 0 3645.87 3542.61 417.82 o 7 9 0 321.32 548.83 310.65 o 9 9 0 223.54 313.73 159.89 o 11 9 0 1277.10 942.35 421.24 o 13 9 0 1211.42 1214.74 554.62 o 15 9 0 3846.43 5254.33 1061.34 o 17 9 0 1473.24 1588.81 956.65 o 0 10 0 5157.58 5010.44 1214.84 o 2 10 0 171.20 151.46 220.02 o 4 10 0 71.19 80.31 163.39 o 6 10 0 598.05 574.93 407.95 o 8 10 0 921.64 642.05 413.01 o -37 1 1 5.64 29.28 138.70 o -35 1 1 3582.26 3830.92 679.09 o -33 1 1 467.11 612.43 358.23 o -31 1 1 4727.40 4318.97 611.43 o -29 1 1 762.02 631.60 333.66 o -27 1 1 1152.94 1266.61 330.18 o -25 1 1 4943.67 3794.60 868.65 o -23 1 1 679.21 611.98 447.04 o -21 1 1 1418.69 1679.90 262.45 o -19 1 1 919.70 775.55 127.12 o -17 1 1 9.44 31.59 81.51 o -13 1 1 66565.51 65301.28 2013.40 o -11 1 1 24112.82 24244.03 657.42 o -9 1 1 3007.72 3120.27 142.41 o -7 1 1 167.18 249.96 75.82 o -5 1 1 14893.95 7636.38 2679.41 o -3 1 1 1362.16 1208.61 58.07 o 1 1 1 29259.04 31037.74 1080.28 o 3 1 1 97075.91 86172.90 5091.95 o 5 1 1 107.04 175.44 43.60 o 7 1 1 9806.24 3383.91 2660.28 o 9 1 1 1935.57 2011.60 115.55 o 11 1 1 13.28 17.75 59.82 o 13 1 1 37412.77 37263.35 2376.42 o 15 1 1 386.38 333.62 210.53 o 17 1 1 2101.69 1705.20 506.05 o 19 1 1 22079.68 23535.86 1369.41 o 21 1 1 2632.78 1742.22 613.03 o 23 1 1 86.73 43.47 108.01 o 25 1 1 39.11 49.20 107.81 o 27 1 1 3166.05 2685.15 560.27 o 29 1 1 490.42 378.14 240.06 o 31 1 1 2106.29 1724.24 475.27 o 33 1 1 152.14 211.61 199.84 o 35 1 1 171.73 57.86 177.74 o -36 2 1 1386.38 1243.73 883.84 o -34 2 1 1353.68 1233.64 804.12 o -32 2 1 11.69 23.42 189.74 o -30 2 1 3635.54 3578.69 479.12 o -28 2 1 561.81 763.74 461.33 o -26 2 1 1136.99 912.11 282.88 o -24 2 1 26.01 23.31 106.29 o -22 2 1 3599.30 3730.91 456.86 o -20 2 1 351.22 175.69 142.61 o -18 2 1 1099.75 1450.08 187.45 o -16 2 1 414.00 199.81 145.88 o -14 2 1 680.65 1026.74 177.95 o -12 2 1 14726.75 15786.70 997.74 o -10 2 1 6933.12 6630.18 424.54 o -8 2 1 12208.46 13642.33 738.99 o -6 2 1 26.41 45.20 52.20 o -4 2 1 98130.98 97616.90 2891.26 o 0 2 1 4071.85 3819.84 137.30 o 2 2 1 41230.42 44341.37 1367.27 o 4 2 1 5904.57 6237.61 246.78 o 6 2 1 1064.88 1185.80 75.85 o 8 2 1 666.48 599.13 233.69 o 10 2 1 2956.22 3364.62 150.53 o 12 2 1 3637.63 2907.61 493.92 o 14 2 1 2180.28 2405.31 161.21 o 16 2 1 9578.68 6272.61 1222.63 o 18 2 1 4370.65 4175.06 493.45 o 20 2 1 286.76 241.52 175.82 o 22 2 1 11308.72 10890.17 823.63 o 24 2 1 26270.04 27274.87 1976.58 o 26 2 1 3101.43 2373.38 535.16 o 28 2 1 6909.82 6093.62 678.20 o 30 2 1 402.34 528.07 408.57 o 32 2 1 569.83 678.43 449.37 o 34 2 1 1327.23 1544.44 1028.00 o 36 2 1 110.20 166.57 200.88 o -35 3 1 51.11 75.60 117.66 o -33 3 1 1968.14 1386.72 904.22 o -31 3 1 10874.07 12500.16 1553.35 o -29 3 1 6018.56 5179.34 801.73 o -27 3 1 18658.00 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4 1 714.31 533.88 340.22 o 30 4 1 24.74 164.79 259.40 o 32 4 1 1410.64 1232.37 419.87 o 34 4 1 74.87 136.93 178.63 o -33 5 1 217.32 54.39 283.95 o -31 5 1 156.66 204.41 266.56 o -29 5 1 299.06 227.62 226.69 o -27 5 1 1285.39 1150.81 657.53 o -25 5 1 584.28 742.45 506.45 o -23 5 1 2451.43 2420.09 668.48 o -21 5 1 20.35 29.27 219.23 o -19 5 1 48.24 121.76 146.00 o -17 5 1 1588.80 1504.41 216.17 o -15 5 1 11371.08 12654.74 1093.64 o -13 5 1 1596.33 2013.44 355.71 o -11 5 1 22.15 4.07 92.80 o -9 5 1 3720.99 3525.20 390.95 o -7 5 1 2380.18 2410.73 225.01 o -5 5 1 608.96 434.77 243.35 o -3 5 1 10623.50 10882.40 967.21 o -1 5 1 143.75 96.36 75.87 o 1 5 1 134.17 146.17 81.62 o 3 5 1 15783.99 13429.49 1681.53 o 5 5 1 2284.56 2235.11 241.99 o 7 5 1 10767.84 13139.86 790.65 o 9 5 1 6929.85 8594.17 850.81 o 11 5 1 23442.82 28027.96 2046.22 o 13 5 1 2269.75 1648.92 777.03 o 15 5 1 6298.86 7253.02 800.46 o 17 5 1 460.29 572.10 345.95 o 19 5 1 28165.72 32655.22 3412.07 o 21 5 1 4066.34 4552.60 814.64 o 23 5 1 6371.46 7265.73 1031.18 o 25 5 1 8839.25 6999.59 1570.83 o 27 5 1 385.34 457.85 341.84 o 29 5 1 264.26 131.08 111.37 o 31 5 1 8471.95 7993.12 1519.36 o -30 6 1 1430.16 1876.46 1943.22 o -28 6 1 156.51 243.09 455.30 o -26 6 1 822.20 831.02 775.61 o -24 6 1 548.77 573.46 669.82 o -22 6 1 548.45 529.98 383.70 o -20 6 1 76.29 281.60 235.69 o -18 6 1 97.70 70.06 156.21 o -16 6 1 929.02 1152.11 763.45 o -14 6 1 883.26 1066.53 660.85 o -12 6 1 1030.00 994.49 213.48 o -10 6 1 20092.80 15153.05 3069.13 o -8 6 1 15.34 189.51 103.35 o -6 6 1 0.05 25.66 67.55 o -4 6 1 1972.67 2235.24 291.50 o -2 6 1 6827.20 6820.02 462.06 o 0 6 1 8014.96 8967.93 600.96 o 2 6 1 805.69 1072.43 228.23 o 4 6 1 36.49 26.18 81.21 o 6 6 1 385.01 344.60 229.74 o 8 6 1 4158.63 3792.92 596.19 o 10 6 1 1983.20 2390.12 396.85 o 12 6 1 10494.61 11270.07 1042.14 o 14 6 1 251.06 134.62 161.58 o 16 6 1 354.05 349.25 243.07 o 18 6 1 337.29 280.31 234.87 o 20 6 1 1245.36 1660.98 1026.44 o 22 6 1 392.58 542.61 459.16 o 24 6 1 732.37 748.07 636.38 o 26 6 1 154.55 57.34 250.97 o 28 6 1 568.67 493.89 543.84 o -27 7 1 551.78 304.45 454.06 o -25 7 1 102.79 51.79 200.81 o -23 7 1 2268.29 2924.30 520.63 o -21 7 1 1097.26 1052.53 649.36 o -19 7 1 3221.67 3722.04 491.85 o -17 7 1 3071.24 3725.73 462.40 o -15 7 1 489.14 671.61 394.18 o -13 7 1 995.64 829.46 535.56 o -11 7 1 2154.89 1776.54 325.47 o -9 7 1 622.84 511.22 243.89 o -7 7 1 3771.22 2443.11 464.26 o -5 7 1 727.67 835.71 449.48 o -3 7 1 314.03 302.93 162.52 o -1 7 1 1030.69 889.84 252.82 o 1 7 1 3.80 14.41 92.13 o 3 7 1 8686.16 9172.09 609.27 o 5 7 1 3567.97 3342.91 429.87 o 7 7 1 10684.35 11987.99 1147.22 o 9 7 1 3668.87 2571.89 673.27 o 11 7 1 4430.91 5073.21 761.54 o 13 7 1 2009.39 2206.20 737.61 o 15 7 1 704.52 966.59 615.62 o 17 7 1 1685.54 1339.07 810.61 o 19 7 1 12433.78 14849.63 1205.30 o 21 7 1 936.46 1221.55 811.80 o 23 7 1 239.67 126.41 182.63 o 25 7 1 0.05 101.26 284.40 o -24 8 1 259.24 128.76 157.87 o -22 8 1 32.00 3.14 180.56 o -20 8 1 1772.60 1913.30 943.78 o -18 8 1 3109.97 3645.10 661.59 o -16 8 1 183.71 117.74 142.78 o -14 8 1 1104.53 830.15 441.94 o -12 8 1 101.78 71.54 113.89 o -10 8 1 766.99 657.91 307.45 o -8 8 1 3193.95 2908.88 464.19 o -6 8 1 369.36 406.27 267.16 o -4 8 1 4049.65 3078.02 551.60 o -2 8 1 248.65 284.89 136.12 o 0 8 1 3715.99 3677.35 574.05 o 2 8 1 2129.98 2085.24 238.19 o 4 8 1 83.62 58.87 108.96 o 6 8 1 2418.86 2459.16 333.81 o 8 8 1 273.96 306.30 200.48 o 10 8 1 2007.02 2325.69 333.66 o 12 8 1 529.93 258.56 185.68 o 14 8 1 25.33 36.42 106.64 o 16 8 1 404.34 401.84 344.15 o 18 8 1 2039.88 2954.43 683.74 o 20 8 1 124.74 266.41 214.16 o 22 8 1 1108.13 1106.31 736.57 o -17 9 1 4427.27 5288.04 918.32 o -15 9 1 263.92 112.11 173.27 o -13 9 1 413.43 396.17 236.58 o -11 9 1 5.26 29.07 112.99 o -9 9 1 1135.82 1797.33 487.62 o -7 9 1 261.17 324.40 194.50 o -5 9 1 4100.02 3815.45 431.96 o -3 9 1 1172.42 1170.08 505.58 o -1 9 1 1402.55 1353.13 372.77 o 1 9 1 1393.38 1323.45 380.59 o 3 9 1 5895.46 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