#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203705.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_2203705_Fobs loop_ _publ_author_name 'Govind, M. M.' 'Selvanayagam, S.' 'Velmurugan, D.' 'Ravikumar, K.' 'Sureshbabu, A. R.' 'Raghunathan, R.' _publ_section_title ; 4'-(4-Methoxybenzoyl)-1'-methyl acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-1H-indole-2,2''(1H,3''H)-dione hemihydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1003 _journal_page_last o1005 _journal_volume 60 _journal_year 2004 _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 111.933 _cell_angle_gamma 90.000 _cell_length_a 25.6471 _cell_length_b 10.0538 _cell_length_c 21.0859 _exptl_crystal_F_000 2088.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file bt6440Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JS02m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.81 _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 2 0 0 49902.05 56868.95 1052.68 o 4 0 0 23482.98 20243.01 379.08 o 6 0 0 8877.37 8353.49 167.35 o 8 0 0 1372.77 1471.70 62.22 o 10 0 0 422.50 492.09 56.58 o 12 0 0 2996.06 3026.93 80.89 o 14 0 0 9148.76 8968.77 239.20 o 16 0 0 80.15 95.87 28.09 o 18 0 0 2078.93 1938.28 88.07 o 20 0 0 2531.17 2401.31 163.31 o 22 0 0 1094.89 983.91 118.96 o 24 0 0 684.19 689.55 114.92 o 26 0 0 314.49 429.45 104.84 o 28 0 0 1.92 -68.55 76.62 o 30 0 0 24.18 38.31 76.62 o 1 1 0 57780.52 65163.65 1037.58 o 3 1 0 7102.74 8465.34 141.88 o 5 1 0 629.70 565.44 21.31 o 7 1 0 6036.66 5447.43 89.24 o 9 1 0 212.25 215.22 15.37 o 11 1 0 137.76 151.92 15.86 o 13 1 0 597.56 644.62 28.78 o 15 1 0 156.98 234.35 29.89 o 17 1 0 310.15 323.16 37.94 o 19 1 0 0.63 -5.06 26.05 o 21 1 0 260.22 317.07 54.76 o 23 1 0 467.39 362.92 64.11 o 25 1 0 43.00 147.72 55.98 o 27 1 0 188.06 200.55 60.48 o 29 1 0 45.93 66.66 55.70 o 31 1 0 0.51 102.83 96.78 o 0 2 0 26574.26 30082.66 685.03 o 2 2 0 63478.70 69734.48 1110.16 o 4 2 0 58.09 51.31 11.34 o 6 2 0 2389.81 2240.86 50.37 o 8 2 0 21.75 34.78 12.06 o 10 2 0 3289.37 3147.58 70.79 o 12 2 0 1814.82 1882.89 53.33 o 14 2 0 7495.17 7404.84 146.76 o 16 2 0 3488.77 3410.40 85.55 o 18 2 0 822.00 829.68 55.04 o 20 2 0 1047.66 1102.34 102.77 o 22 2 0 0.50 9.17 35.83 o 24 2 0 53.56 -52.42 52.42 o 26 2 0 3.98 20.07 95.77 o 28 2 0 17.99 113.57 55.45 o 30 2 0 0.35 -70.57 70.57 o 1 3 0 1223.37 886.21 29.21 o 3 3 0 100.30 56.08 17.75 o 5 3 0 13849.32 13573.50 231.45 o 7 3 0 1604.05 1339.50 33.02 o 9 3 0 999.66 1074.83 35.34 o 11 3 0 1199.09 1227.78 40.83 o 13 3 0 1272.67 1151.44 41.76 o 15 3 0 24.60 22.83 22.42 o 17 3 0 2104.00 1807.39 80.04 o 19 3 0 173.96 253.90 43.28 o 21 3 0 156.95 230.58 54.95 o 23 3 0 18.88 57.29 37.08 o 25 3 0 9.14 -32.71 43.58 o 27 3 0 27.23 178.00 59.42 o 29 3 0 39.32 26.00 54.54 o 0 4 0 172.80 120.89 24.92 o 2 4 0 19090.20 20043.84 336.69 o 4 4 0 12563.89 13473.98 234.03 o 6 4 0 335.51 425.93 30.85 o 8 4 0 5387.23 5774.17 138.45 o 10 4 0 1163.50 1211.56 37.08 o 12 4 0 6226.76 6131.76 132.12 o 14 4 0 1540.63 1673.95 123.20 o 16 4 0 3600.85 3060.95 150.25 o 18 4 0 145.38 136.29 33.46 o 20 4 0 149.00 238.38 44.31 o 22 4 0 2048.23 1768.97 105.80 o 24 4 0 39.80 45.32 44.92 o 26 4 0 8.46 93.75 75.61 o 28 4 0 2.73 125.01 84.68 o 1 5 0 46.75 35.59 15.34 o 3 5 0 5686.35 5530.34 112.56 o 5 5 0 968.66 1068.31 39.96 o 7 5 0 126.26 143.82 20.55 o 9 5 0 1933.05 1746.96 68.07 o 11 5 0 63.47 75.07 24.87 o 13 5 0 154.71 239.35 56.41 o 15 5 0 40.14 51.00 27.89 o 17 5 0 871.29 825.86 60.41 o 19 5 0 253.17 255.57 42.83 o 21 5 0 0.32 12.85 30.83 o 23 5 0 104.40 159.75 74.60 o 25 5 0 23.15 36.29 52.75 o 27 5 0 122.30 175.41 88.71 o 0 6 0 1416.74 1345.01 67.71 o 2 6 0 159.88 213.55 25.26 o 4 6 0 5275.29 4833.92 105.99 o 6 6 0 416.17 422.77 32.30 o 8 6 0 192.19 199.44 24.74 o 10 6 0 35.84 57.92 24.98 o 12 6 0 463.43 532.74 46.17 o 14 6 0 1280.47 1278.37 70.83 o 16 6 0 2151.62 1965.60 83.96 o 18 6 0 781.54 643.85 72.55 o 20 6 0 12.06 41.05 40.32 o 22 6 0 8.93 17.73 41.27 o 24 6 0 0.19 3.13 99.80 o 26 6 0 26.74 -2.58 63.51 o 1 7 0 306.56 352.19 35.03 o 3 7 0 429.26 404.55 33.93 o 5 7 0 1068.80 1120.70 48.19 o 7 7 0 198.59 258.45 30.49 o 9 7 0 486.83 456.42 44.21 o 11 7 0 22.38 24.51 27.39 o 13 7 0 6.26 20.27 26.57 o 15 7 0 501.33 583.64 75.61 o 17 7 0 218.44 187.03 50.24 o 19 7 0 110.21 276.54 57.73 o 21 7 0 39.24 31.54 43.92 o 23 7 0 0.44 58.24 49.84 o 25 7 0 62.46 101.95 59.05 o 0 8 0 6.22 26.71 42.34 o 2 8 0 491.84 560.74 41.90 o 4 8 0 67.13 140.48 40.16 o 6 8 0 27.85 -3.88 25.03 o 8 8 0 574.74 549.52 51.54 o 10 8 0 1050.26 840.80 79.80 o 12 8 0 26.92 51.27 41.05 o 14 8 0 894.71 877.54 87.60 o 16 8 0 3.22 11.95 38.31 o 18 8 0 51.14 129.62 61.49 o 20 8 0 0.11 -14.57 44.13 o 22 8 0 22.47 161.30 55.11 o 24 8 0 7.51 -12.10 78.63 o 1 9 0 429.96 348.09 48.02 o 3 9 0 301.85 390.44 39.76 o 5 9 0 50.46 67.39 41.89 o 7 9 0 141.33 162.47 47.62 o 9 9 0 79.75 81.22 43.55 o 11 9 0 53.87 76.56 45.45 o 13 9 0 183.17 93.59 50.79 o 15 9 0 53.41 120.13 46.98 o 17 9 0 3.43 97.57 46.79 o 19 9 0 3.27 136.30 65.53 o 21 9 0 24.67 60.74 56.81 o 0 10 0 815.50 729.87 108.88 o 2 10 0 388.09 424.26 67.28 o 4 10 0 41.20 8.13 43.05 o 6 10 0 386.87 554.86 70.30 o 8 10 0 51.11 48.71 44.49 o 10 10 0 249.35 180.68 58.84 o 12 10 0 162.59 172.01 55.70 o 14 10 0 160.55 119.47 54.73 o 16 10 0 66.16 104.36 52.77 o 18 10 0 18.35 2.78 50.48 o 1 11 0 46.34 86.81 51.09 o 3 11 0 0.30 28.23 66.54 o 5 11 0 48.29 -24.19 70.57 o 7 11 0 68.20 144.17 58.84 o 9 11 0 154.71 148.40 60.07 o 11 11 0 38.26 -5.52 51.91 o 13 11 0 5.81 -24.19 104.84 o 15 11 0 2.44 21.54 55.65 o 17 11 0 0.13 6.05 76.62 o 2 12 0 10.49 30.24 84.68 o 4 12 0 37.38 -70.57 70.57 o 6 12 0 14.71 12.10 76.62 o 8 12 0 15.45 -28.23 80.65 o 10 12 0 71.95 76.62 86.70 o 3 13 0 0.04 -64.52 88.71 o 5 13 0 12.88 -50.41 86.70 o -31 1 1 12.58 -52.52 52.52 o -29 1 1 101.21 131.23 57.62 o -27 1 1 160.76 320.08 171.38 o -25 1 1 102.54 190.84 57.41 o -23 1 1 277.14 383.82 63.33 o -21 1 1 12.22 17.34 35.56 o -19 1 1 119.44 140.08 32.55 o -17 1 1 375.46 415.37 54.18 o -15 1 1 549.50 559.31 31.12 o -13 1 1 2046.72 2079.59 65.48 o -11 1 1 439.86 428.90 20.57 o -9 1 1 615.29 687.59 23.15 o -7 1 1 2184.44 1631.20 34.22 o -5 1 1 18001.11 17385.05 285.77 o -3 1 1 11860.12 10379.13 199.44 o -1 1 1 6559.34 7878.90 130.54 o 1 1 1 623.23 385.49 12.47 o 3 1 1 22.78 131.07 9.88 o 5 1 1 4403.32 3772.85 65.40 o 7 1 1 10680.92 10023.24 142.60 o 9 1 1 2280.81 2436.33 46.92 o 11 1 1 2293.82 2373.74 48.50 o 13 1 1 1929.75 1756.47 42.66 o 15 1 1 68.55 68.39 17.59 o 17 1 1 417.56 534.63 32.36 o 19 1 1 27.66 -10.81 26.36 o 21 1 1 122.51 219.47 91.74 o 23 1 1 22.38 26.31 42.04 o 25 1 1 77.65 108.73 50.48 o 27 1 1 132.04 162.02 102.83 o 29 1 1 25.81 85.46 55.55 o -30 2 1 10.59 68.58 56.19 o -28 2 1 10.35 10.77 47.36 o -26 2 1 529.81 648.86 83.32 o -24 2 1 200.86 144.08 55.11 o -22 2 1 0.25 -8.54 33.30 o -20 2 1 408.77 437.81 47.84 o -18 2 1 656.89 690.58 51.29 o -16 2 1 75.45 100.08 26.23 o -14 2 1 260.66 260.02 24.21 o -12 2 1 4664.11 4423.03 93.79 o -10 2 1 4819.47 4204.70 86.38 o -8 2 1 6957.08 6267.06 116.46 o -6 2 1 5817.72 5162.79 83.14 o -4 2 1 42071.86 39873.21 640.62 o -2 2 1 12571.35 14408.56 237.89 o 0 2 1 2733.88 3785.15 70.29 o 2 2 1 30649.97 30981.16 500.25 o 4 2 1 3763.16 3935.36 89.08 o 6 2 1 2900.62 2802.66 60.46 o 8 2 1 10.46 66.38 14.47 o 10 2 1 691.07 788.11 32.44 o 12 2 1 948.04 1002.42 38.21 o 14 2 1 61.52 60.90 20.35 o 16 2 1 221.70 240.30 31.72 o 18 2 1 220.56 259.13 38.38 o 20 2 1 351.32 337.49 44.53 o 22 2 1 197.02 171.38 52.75 o 24 2 1 1.74 -13.68 39.61 o 26 2 1 110.06 135.06 79.64 o 28 2 1 0.63 41.43 53.45 o 30 2 1 23.13 46.37 88.71 o -31 3 1 4.42 -30.24 84.68 o -29 3 1 34.00 45.73 56.19 o -27 3 1 54.54 47.37 50.48 o -25 3 1 817.96 1001.14 141.14 o -23 3 1 313.75 355.86 65.34 o -21 3 1 550.55 646.86 57.04 o -19 3 1 6.09 16.84 27.11 o -17 3 1 21.67 7.24 26.42 o -15 3 1 541.51 528.83 43.84 o -13 3 1 116.40 178.03 35.68 o -11 3 1 0.32 -2.22 13.57 o -9 3 1 3567.16 3400.93 62.64 o -7 3 1 851.50 795.20 22.79 o -5 3 1 622.61 543.00 29.39 o -3 3 1 8595.62 8885.42 155.92 o -1 3 1 20187.65 22143.92 364.42 o 1 3 1 38221.23 40634.39 655.76 o 3 3 1 13739.99 15016.85 253.46 o 5 3 1 1202.07 1187.78 35.39 o 7 3 1 98.53 98.77 15.19 o 9 3 1 596.80 601.51 38.61 o 11 3 1 572.61 578.11 30.22 o 13 3 1 1561.24 1383.58 46.96 o 15 3 1 1714.22 1469.67 52.35 o 17 3 1 150.47 297.26 45.35 o 19 3 1 452.75 347.50 44.88 o 21 3 1 347.15 291.36 44.68 o 23 3 1 354.58 333.46 87.73 o 25 3 1 196.50 253.69 63.43 o 27 3 1 1.27 -14.92 49.35 o 29 3 1 61.38 165.33 96.78 o -28 4 1 52.59 189.50 59.48 o -26 4 1 18.56 28.94 48.22 o -24 4 1 2.41 66.66 38.18 o -22 4 1 455.37 481.56 53.10 o -20 4 1 143.90 222.01 38.65 o -18 4 1 2799.37 2421.34 164.87 o -16 4 1 1484.18 1457.74 122.14 o -14 4 1 112.23 158.07 30.23 o -12 4 1 765.61 808.32 48.20 o -10 4 1 3990.28 3891.84 72.20 o -8 4 1 1269.42 1238.62 40.64 o -6 4 1 578.02 601.37 27.46 o -4 4 1 7673.70 8176.45 149.83 o -2 4 1 7481.22 6859.56 128.75 o 0 4 1 1341.94 1263.70 38.78 o 2 4 1 3.48 -10.47 13.28 o 4 4 1 872.15 1123.85 39.58 o 6 4 1 1406.04 1456.17 73.18 o 8 4 1 168.06 183.28 19.55 o 10 4 1 814.74 894.35 36.41 o 12 4 1 0.47 -0.81 15.43 o 14 4 1 109.15 65.09 26.37 o 16 4 1 4.52 -5.23 24.58 o 18 4 1 61.50 53.71 29.83 o 20 4 1 130.10 81.88 33.32 o 22 4 1 13.87 -16.53 34.48 o 24 4 1 3.80 32.41 77.62 o 26 4 1 12.00 118.96 76.62 o 28 4 1 9.92 -70.57 78.63 o -27 5 1 29.45 50.41 74.60 o -25 5 1 0.82 -18.59 38.18 o -23 5 1 26.30 7.88 32.78 o -21 5 1 330.64 204.90 41.31 o -19 5 1 579.12 592.08 104.39 o -17 5 1 1946.41 1885.92 89.16 o -15 5 1 753.34 813.14 64.30 o -13 5 1 18.34 -21.44 31.54 o -11 5 1 89.11 105.82 26.72 o -9 5 1 407.61 508.65 31.30 o -7 5 1 774.92 839.82 35.98 o -5 5 1 2648.64 2807.39 68.75 o -3 5 1 855.08 843.60 35.16 o -1 5 1 270.20 240.67 29.39 o 1 5 1 153.64 192.16 24.74 o 3 5 1 5440.97 5521.08 112.55 o 5 5 1 4835.22 5294.38 109.24 o 7 5 1 17.31 28.70 15.21 o 9 5 1 30.47 36.86 15.91 o 11 5 1 73.62 111.05 27.49 o 13 5 1 195.38 148.88 30.38 o 15 5 1 30.85 13.47 24.29 o 17 5 1 114.29 62.17 51.25 o 19 5 1 2063.16 1889.85 83.68 o 21 5 1 128.04 143.70 46.47 o 23 5 1 53.36 142.70 57.10 o 25 5 1 79.14 165.00 108.88 o 27 5 1 0.01 68.55 86.70 o -26 6 1 84.85 273.27 67.71 o -24 6 1 111.52 133.88 90.73 o -22 6 1 0.01 42.23 97.79 o -20 6 1 0.45 36.86 32.19 o -18 6 1 20.68 29.49 31.39 o -16 6 1 50.71 58.73 38.08 o -14 6 1 872.83 832.52 62.77 o -12 6 1 111.65 142.59 54.04 o -10 6 1 249.40 211.95 33.20 o -8 6 1 63.28 71.73 20.37 o -6 6 1 2836.65 2729.21 84.98 o -4 6 1 23.10 48.70 19.79 o -2 6 1 629.18 736.46 39.29 o 0 6 1 2553.95 2567.82 68.78 o 2 6 1 782.89 819.49 38.66 o 4 6 1 7043.50 6898.25 139.89 o 6 6 1 3.02 22.55 17.57 o 8 6 1 4514.21 4397.32 123.57 o 10 6 1 12.23 30.20 22.78 o 12 6 1 7.08 0.67 24.08 o 14 6 1 111.69 113.96 33.11 o 16 6 1 348.20 353.54 99.80 o 18 6 1 201.57 263.30 53.11 o 20 6 1 309.89 261.36 52.52 o 22 6 1 283.98 459.20 128.03 o 24 6 1 29.20 65.54 49.88 o 26 6 1 31.25 107.47 58.84 o -27 7 1 9.58 8.06 74.60 o -25 7 1 1.10 90.49 54.76 o -23 7 1 93.51 147.74 54.12 o -21 7 1 11.02 158.35 52.69 o -19 7 1 294.10 359.37 61.42 o -17 7 1 1677.83 1319.76 100.50 o -15 7 1 1076.67 993.94 65.53 o -13 7 1 661.99 559.89 51.31 o -11 7 1 6.50 -5.01 49.18 o -9 7 1 74.92 148.95 33.32 o -7 7 1 17.55 42.87 22.41 o -5 7 1 1340.03 1205.89 50.26 o -3 7 1 1696.24 1491.51 90.66 o -1 7 1 156.75 247.99 28.72 o 1 7 1 90.48 122.84 24.57 o 3 7 1 468.86 436.93 34.87 o 5 7 1 1111.78 1089.72 48.37 o 7 7 1 1495.27 1447.83 54.48 o 9 7 1 251.59 256.73 44.35 o 11 7 1 240.62 336.88 52.23 o 13 7 1 892.15 844.20 79.69 o 15 7 1 56.33 126.41 46.98 o 17 7 1 15.39 51.41 39.92 o 19 7 1 102.30 157.69 47.74 o 21 7 1 1.27 23.56 45.36 o 23 7 1 2.61 87.59 51.27 o 25 7 1 6.65 -68.55 68.55 o -24 8 1 7.88 44.36 55.60 o -22 8 1 70.86 209.19 89.72 o -20 8 1 50.84 108.11 50.24 o -18 8 1 228.75 302.55 58.40 o -16 8 1 417.93 591.89 109.88 o -14 8 1 44.52 85.62 42.49 o -12 8 1 2673.14 2529.51 124.45 o -10 8 1 1192.63 1063.58 66.13 o -8 8 1 1776.22 1800.98 78.15 o -6 8 1 0.01 -2.39 24.45 o -4 8 1 966.84 858.48 63.32 o -2 8 1 1268.11 1317.88 57.70 o 0 8 1 3591.54 3273.89 90.17 o 2 8 1 356.12 424.33 46.85 o 4 8 1 1632.37 1486.80 58.76 o 6 8 1 6.56 11.65 28.95 o 8 8 1 422.64 484.72 64.76 o 10 8 1 1738.10 1617.90 129.04 o 12 8 1 207.73 169.36 75.61 o 14 8 1 444.20 503.92 71.24 o 16 8 1 2.00 71.46 42.04 o 18 8 1 191.39 190.65 125.01 o 20 8 1 2.97 35.56 46.98 o 22 8 1 14.67 10.08 51.09 o 24 8 1 9.97 98.79 74.60 o -21 9 1 0.00 54.55 51.76 o -19 9 1 55.99 38.07 48.22 o -17 9 1 15.38 94.30 46.79 o -15 9 1 30.10 84.44 42.04 o -13 9 1 230.19 258.97 60.86 o -11 9 1 68.33 54.37 42.08 o -9 9 1 286.86 341.82 58.07 o -7 9 1 407.69 249.10 53.33 o -5 9 1 86.97 103.09 34.04 o -3 9 1 1911.42 1775.29 75.96 o -1 9 1 1270.74 1055.07 56.43 o 1 9 1 1.52 1.98 29.28 o 3 9 1 483.80 543.48 53.52 o 5 9 1 6.35 34.83 54.44 o 7 9 1 512.61 494.24 68.39 o 9 9 1 8.11 -8.42 53.43 o 11 9 1 224.12 323.35 77.62 o 13 9 1 13.83 -16.87 37.30 o 15 9 1 104.25 108.63 46.79 o 17 9 1 64.08 82.70 46.79 o 19 9 1 0.55 72.80 52.23 o 21 9 1 0.01 -14.55 52.23 o -20 10 1 0.63 78.63 86.70 o -18 10 1 104.92 98.82 73.59 o -16 10 1 85.33 155.88 54.87 o -14 10 1 89.73 69.50 50.41 o -12 10 1 12.24 17.28 43.55 o -10 10 1 59.99 73.73 44.38 o -8 10 1 63.99 54.00 45.02 o -6 10 1 18.05 26.94 46.98 o -4 10 1 23.45 -26.21 64.52 o -2 10 1 440.65 514.26 68.25 o 0 10 1 310.56 396.21 51.79 o 2 10 1 540.25 562.50 57.42 o 4 10 1 770.17 777.86 81.89 o 6 10 1 131.24 192.68 52.69 o 8 10 1 1.60 27.12 61.49 o 10 10 1 48.51 20.71 44.76 o 12 10 1 13.67 1.53 45.45 o 14 10 1 28.45 60.65 49.22 o 16 10 1 166.71 186.12 61.03 o 18 10 1 1.66 -8.45 52.23 o -17 11 1 1.20 -64.52 64.52 o -15 11 1 5.94 92.11 79.64 o -13 11 1 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