#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202677.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_2202677_Fobs loop_ _publ_author_name 'Li, Xiao-Fang' 'Feng, Ya-Qing' 'Hu, Xiao-Fen' 'Wang, Guan' _publ_section_title ; 1-Benzyl-5-(1-naphthylmethylene)piperidinespiro-3,3'-1'-methyl-4'-(1-naphthyl)pyrrolidinespiro-2',3''-indole-2'',4-dione--diethyl ether (1/0.75) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1025 _journal_page_last o1027 _journal_volume 59 _journal_year 2003 _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 12.9583 _cell_length_b 24.5564 _cell_length_c 25.7534 _exptl_crystal_F_000 2956.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file lh6073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030508F in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.42 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 6 0 0 1196.27 1447.68 60.17 o 8 0 0 878.21 686.39 49.12 o 10 0 0 1042.21 1118.61 65.08 o 12 0 0 64.06 99.46 39.29 o 14 0 0 244.32 216.11 51.57 o 2 1 0 8601.64 6407.12 138.75 o 4 1 0 4911.89 5453.05 130.16 o 6 1 0 13174.71 13455.19 297.15 o 8 1 0 448.89 444.76 30.35 o 10 1 0 98.48 54.24 25.13 o 12 1 0 241.04 212.29 30.35 o 14 1 0 80.80 109.63 30.35 o 2 2 0 33070.36 27559.71 400.08 o 4 2 0 17757.31 18638.11 388.01 o 6 2 0 405.04 282.41 36.84 o 8 2 0 167.51 180.50 38.06 o 10 2 0 1090.69 1021.66 52.80 o 12 2 0 233.60 220.26 32.48 o 14 2 0 366.99 420.35 43.04 o 2 3 0 58452.75 69885.37 998.40 o 4 3 0 1692.53 1232.80 50.34 o 6 3 0 4774.37 5720.73 148.57 o 8 3 0 6276.86 6089.10 165.76 o 10 3 0 199.46 182.61 29.00 o 12 3 0 587.48 648.42 41.23 o 14 3 0 1.48 142.43 61.39 o 2 4 0 74716.96 74311.91 1060.02 o 6 4 0 63.10 66.31 31.93 o 8 4 0 715.44 774.80 56.48 o 10 4 0 591.69 544.80 47.27 o 12 4 0 383.50 419.70 41.78 o 14 4 0 743.46 915.02 60.31 o 4 5 0 8507.42 8095.05 208.74 o 6 5 0 1867.94 2337.04 59.83 o 8 5 0 3078.14 3105.45 78.95 o 10 5 0 135.11 114.22 34.30 o 12 5 0 488.86 548.38 36.92 o 14 5 0 0.01 61.46 41.65 o 0 6 0 21133.89 31023.81 652.01 o 4 6 0 3576.18 2922.25 63.36 o 6 6 0 404.74 536.49 34.73 o 8 6 0 4075.91 4048.50 133.23 o 10 6 0 1751.54 1791.68 68.59 o 12 6 0 594.70 592.93 69.14 o 14 6 0 332.80 293.21 59.55 o 2 7 0 1676.77 1355.73 48.50 o 4 7 0 3606.33 3169.48 67.66 o 6 7 0 3632.88 3823.71 98.23 o 8 7 0 3406.10 3433.39 85.52 o 10 7 0 2158.25 2239.07 74.61 o 12 7 0 2354.05 2314.15 120.95 o 14 7 0 0.01 -12.01 39.04 o 0 8 0 28982.27 25743.89 551.32 o 2 8 0 12000.05 11964.92 193.18 o 6 8 0 9.61 4.99 25.87 o 8 8 0 546.32 633.97 44.28 o 10 8 0 17.60 27.37 76.74 o 12 8 0 14.98 -23.33 39.07 o 14 8 0 49.36 1.12 38.45 o 2 9 0 6140.41 8314.89 275.05 o 4 9 0 821.20 1089.50 27.53 o 6 9 0 2272.74 2143.18 62.08 o 8 9 0 4225.47 4194.63 98.54 o 10 9 0 0.65 -22.15 35.16 o 12 9 0 1099.33 1108.69 60.76 o 14 9 0 19.93 17.51 71.22 o 0 10 0 264.12 138.75 49.12 o 2 10 0 2.90 -4.29 14.85 o 4 10 0 347.44 336.48 21.85 o 6 10 0 209.09 257.02 31.81 o 8 10 0 123.55 188.38 49.12 o 10 10 0 294.05 216.30 40.78 o 12 10 0 224.40 257.59 44.05 o 14 10 0 95.40 103.29 43.31 o 2 11 0 9094.26 8380.53 125.07 o 4 11 0 1196.06 1408.56 37.12 o 6 11 0 0.33 8.13 42.36 o 8 11 0 440.85 529.00 45.05 o 10 11 0 70.93 82.88 38.20 o 12 11 0 1.17 -24.14 54.03 o 14 11 0 82.56 -5.41 39.69 o 0 12 0 908.04 693.76 63.85 o 2 12 0 22605.65 24936.90 375.44 o 4 12 0 3244.15 3648.10 71.22 o 6 12 0 1365.43 1372.78 79.81 o 8 12 0 2.84 2.26 37.06 o 10 12 0 2043.69 1927.13 72.49 o 12 12 0 331.95 282.24 44.05 o 14 12 0 2.33 -54.03 50.34 o 2 13 0 2119.03 2645.80 50.58 o 4 13 0 95.85 116.38 34.38 o 6 13 0 3.38 -11.05 57.71 o 8 13 0 1178.01 1198.42 83.50 o 10 13 0 59.06 73.67 54.03 o 12 13 0 68.47 30.70 50.34 o 0 14 0 44.80 28.24 56.48 o 2 14 0 380.33 385.63 23.51 o 4 14 0 11.70 18.42 55.25 o 6 14 0 201.84 181.73 57.71 o 8 14 0 937.08 1138.25 83.50 o 10 14 0 217.09 147.35 56.48 o 12 14 0 13.56 29.47 58.94 o 2 15 0 222.20 189.71 22.54 o 4 15 0 418.43 553.78 69.99 o 6 15 0 962.31 971.26 78.58 o 8 15 0 2246.47 2253.17 110.51 o 10 15 0 5.10 4.91 57.71 o 12 15 0 10.41 24.56 54.03 o 0 16 0 77.01 155.94 62.62 o 2 16 0 40.77 59.07 40.56 o 4 16 0 427.41 499.75 69.99 o 6 16 0 1522.79 1564.33 95.78 o 8 16 0 0.78 22.10 62.62 o 10 16 0 0.70 15.96 58.94 o 12 16 0 304.36 315.57 68.76 o 2 17 0 0.01 9.71 41.57 o 4 17 0 39.39 20.87 63.85 o 6 17 0 0.81 6.14 62.62 o 8 17 0 6.73 55.25 57.71 o 10 17 0 1089.02 1062.12 93.32 o 12 17 0 12.57 2.46 55.25 o 0 18 0 2851.27 2682.93 119.11 o 2 18 0 180.11 158.81 45.28 o 4 18 0 660.17 713.40 81.04 o 6 18 0 14.31 101.91 69.99 o 8 18 0 4.65 -44.20 62.62 o 10 18 0 7.43 0.00 57.71 o 12 18 0 0.26 -74.90 55.25 o 2 19 0 967.01 921.89 60.11 o 4 19 0 851.02 993.36 89.64 o 6 19 0 798.62 745.33 84.72 o 8 19 0 291.65 276.27 67.53 o 10 19 0 177.76 78.58 61.39 o 0 20 0 426.23 500.98 76.13 o 2 20 0 93.22 83.79 45.96 o 4 20 0 33.54 20.87 67.53 o 6 20 0 283.12 314.34 68.76 o 8 20 0 21.84 -1.23 61.39 o 10 20 0 0.08 -63.85 61.39 o 2 21 0 457.32 443.99 53.96 o 4 21 0 596.20 406.43 74.90 o 6 21 0 205.31 229.62 77.36 o 8 21 0 657.76 580.79 79.81 o 10 21 0 60.81 -79.81 63.85 o 0 22 0 44.25 178.04 69.99 o 2 22 0 914.89 913.35 60.99 o 4 22 0 299.78 268.91 72.45 o 6 22 0 177.86 155.94 74.90 o 8 22 0 114.20 40.52 68.76 o 10 22 0 287.03 331.53 73.67 o 2 23 0 182.20 319.81 50.34 o 4 23 0 715.04 597.98 82.27 o 6 23 0 15.05 -44.20 69.99 o 8 23 0 433.66 481.33 77.36 o 0 24 0 386.47 391.70 72.45 o 2 24 0 202.53 255.54 50.15 o 4 24 0 537.93 583.25 88.41 o 6 24 0 52.38 87.18 67.53 o 8 24 0 928.42 1062.12 97.00 o 2 25 0 97.40 198.34 46.50 o 4 25 0 26.40 41.75 67.53 o 6 25 0 108.84 49.12 69.99 o 0 26 0 752.48 723.23 81.04 o 2 26 0 688.93 775.92 60.84 o 4 26 0 186.23 196.46 76.13 o 6 26 0 207.72 235.75 72.45 o 2 27 0 474.37 617.28 55.01 o 4 27 0 15.20 69.99 65.08 o 0 28 0 325.25 211.20 63.85 o 2 28 0 57.44 93.74 59.55 o 4 28 0 27.11 -84.72 56.48 o 3 1 1 3288.32 2590.84 68.76 o 4 1 1 7.47 -15.96 25.79 o 5 1 1 894.78 1026.88 32.09 o 6 1 1 7.34 18.42 19.97 o 7 1 1 1148.46 1418.22 35.91 o 8 1 1 21.72 6.87 18.16 o 9 1 1 209.97 181.58 18.34 o 10 1 1 27.35 9.67 16.65 o 11 1 1 148.87 139.68 20.26 o 12 1 1 3.06 8.88 17.17 o 13 1 1 11.00 -11.06 21.68 o 14 1 1 99.12 105.85 22.27 o 15 1 1 16.55 19.82 22.44 o 2 2 1 11944.89 12991.02 157.54 o 3 2 1 25906.50 27261.14 391.14 o 4 2 1 16894.42 16348.76 243.11 o 5 2 1 1143.21 1426.60 40.37 o 6 2 1 9511.53 9752.79 160.19 o 7 2 1 1189.51 1285.25 34.04 o 8 2 1 2617.18 2985.88 57.62 o 9 2 1 401.06 342.72 24.66 o 10 2 1 149.95 191.17 21.01 o 11 2 1 54.52 -2.11 18.40 o 12 2 1 187.83 208.75 21.56 o 13 2 1 9.28 -21.68 22.86 o 14 2 1 63.21 65.25 27.63 o 15 2 1 0.06 -11.74 30.58 o 2 3 1 4036.90 4200.02 50.17 o 4 3 1 5354.64 4919.51 72.04 o 5 3 1 693.40 569.71 27.34 o 6 3 1 576.01 559.21 30.81 o 7 3 1 74.93 71.81 31.31 o 8 3 1 125.96 120.38 20.65 o 9 3 1 182.80 171.29 21.66 o 10 3 1 738.85 772.95 33.49 o 11 3 1 1.98 -1.56 21.62 o 12 3 1 17.73 20.88 20.64 o 13 3 1 33.80 40.56 32.26 o 14 3 1 63.78 40.69 24.32 o 15 3 1 0.54 62.55 34.89 o 0 4 1 57082.18 37823.85 787.08 o 2 4 1 4794.01 5202.45 127.03 o 3 4 1 3654.14 3646.52 41.96 o 4 4 1 12498.32 12090.35 136.82 o 5 4 1 912.23 728.82 23.75 o 6 4 1 922.15 929.08 31.08 o 7 4 1 45.20 42.58 23.00 o 8 4 1 122.70 119.48 33.15 o 9 4 1 1069.69 987.27 34.73 o 10 4 1 8.40 17.45 23.45 o 11 4 1 1.06 -10.56 19.29 o 12 4 1 1167.12 1194.83 35.22 o 13 4 1 157.66 174.87 20.90 o 14 4 1 0.65 -18.65 38.17 o 15 4 1 40.95 87.35 30.17 o 3 5 1 10918.26 13972.98 132.15 o 4 5 1 6854.00 5921.55 63.80 o 5 5 1 3017.78 3417.15 51.09 o 6 5 1 780.95 637.92 24.84 o 7 5 1 351.60 385.51 24.28 o 8 5 1 999.21 1201.97 34.97 o 9 5 1 242.45 232.02 25.23 o 10 5 1 2063.67 2208.50 44.22 o 11 5 1 59.97 33.06 20.05 o 12 5 1 154.50 147.14 19.72 o 13 5 1 82.62 128.85 24.45 o 14 5 1 74.01 48.33 45.19 o 15 5 1 59.40 67.45 31.55 o 0 6 1 11184.51 9789.68 187.87 o 1 6 1 2180.73 2416.33 38.81 o 2 6 1 268.01 316.03 18.68 o 3 6 1 999.26 1332.22 23.30 o 4 6 1 155.36 141.10 13.24 o 5 6 1 7.69 3.74 15.45 o 6 6 1 69.01 93.67 19.42 o 7 6 1 0.78 -20.17 18.84 o 8 6 1 3280.59 3185.14 56.74 o 9 6 1 32.00 38.65 21.82 o 10 6 1 554.23 578.51 26.35 o 11 6 1 113.25 140.03 21.20 o 12 6 1 902.54 952.26 34.72 o 13 6 1 54.28 61.49 22.44 o 14 6 1 0.14 -27.71 28.23 o 15 6 1 4.23 -41.21 27.47 o 1 7 1 4404.63 4494.08 66.82 o 2 7 1 467.76 678.75 18.22 o 3 7 1 3099.74 2197.86 33.93 o 4 7 1 33.88 9.03 13.24 o 5 7 1 1485.83 1814.72 36.81 o 6 7 1 3427.51 3283.06 52.91 o 7 7 1 116.21 121.63 20.71 o 8 7 1 44.08 68.44 21.49 o 9 7 1 41.76 40.82 22.08 o 10 7 1 366.39 418.73 31.29 o 11 7 1 103.97 127.49 22.33 o 12 7 1 245.32 283.03 31.31 o 13 7 1 59.13 17.03 29.95 o 14 7 1 49.79 7.27 27.87 o 0 8 1 14705.42 17095.15 451.25 o 2 8 1 2058.95 1807.28 28.81 o 3 8 1 770.73 618.67 25.70 o 4 8 1 79.42 108.01 22.69 o 5 8 1 21.77 13.90 18.69 o 6 8 1 1246.68 1136.46 32.52 o 7 8 1 1.46 14.82 21.15 o 8 8 1 1110.59 1253.06 38.04 o 9 8 1 28.36 17.54 23.13 o 10 8 1 0.27 -15.62 25.29 o 11 8 1 92.32 63.59 27.12 o 12 8 1 149.20 116.17 28.38 o 13 8 1 8.62 -37.07 26.85 o 14 8 1 0.02 -40.30 26.87 o 1 9 1 711.83 635.00 27.75 o 2 9 1 1758.69 1797.17 29.37 o 4 9 1 2007.19 2142.10 36.42 o 5 9 1 863.03 740.57 23.41 o 6 9 1 3542.06 3439.81 57.08 o 7 9 1 37.27 62.42 20.17 o 8 9 1 341.39 365.31 27.78 o 9 9 1 137.01 97.10 25.12 o 10 9 1 14.48 -31.62 25.52 o 11 9 1 55.61 46.13 26.78 o 12 9 1 2.00 -9.85 26.85 o 13 9 1 3.39 -33.57 26.07 o 14 9 1 169.26 209.88 41.47 o 0 10 1 9461.17 11267.59 187.11 o 2 10 1 1026.18 864.09 22.00 o 3 10 1 1.27 -22.16 17.92 o 4 10 1 687.62 738.78 23.93 o 5 10 1 3159.59 3498.64 52.07 o 6 10 1 26.44 37.64 24.53 o 7 10 1 87.69 58.12 22.84 o 8 10 1 455.06 517.65 30.02 o 9 10 1 389.80 376.16 29.27 o 10 10 1 747.20 835.07 36.80 o 11 10 1 65.17 90.65 26.03 o 12 10 1 261.98 228.90 30.08 o 13 10 1 35.29 11.25 27.07 o 14 10 1 0.37 -48.10 32.07 o 1 11 1 466.12 403.11 26.96 o 2 11 1 44.09 36.74 17.55 o 3 11 1 61.01 18.63 19.32 o 4 11 1 1095.05 1241.32 23.76 o 5 11 1 49.47 40.70 17.41 o 6 11 1 281.35 332.47 29.91 o 7 11 1 39.08 36.69 28.24 o 8 11 1 340.49 283.12 27.91 o 9 11 1 30.90 56.23 24.96 o 10 11 1 398.18 425.63 32.21 o 11 11 1 88.91 40.61 26.48 o 12 11 1 0.85 -40.53 30.84 o 13 11 1 20.85 -43.54 30.83 o 14 11 1 307.94 316.19 38.19 o 0 12 1 222.22 184.41 35.57 o 1 12 1 117.48 114.44 26.17 o 2 12 1 301.23 398.15 20.20 o 3 12 1 3.95 22.54 15.09 o 4 12 1 1461.98 1497.78 33.03 o 5 12 1 1340.27 1375.23 35.73 o 6 12 1 0.05 17.26 25.55 o 7 12 1 1.42 15.00 27.07 o 8 12 1 57.51 36.78 29.47 o 9 12 1 199.98 155.30 31.58 o 10 12 1 157.27 148.75 32.27 o 11 12 1 10.67 -16.71 28.76 o 12 12 1 93.18 93.36 31.95 o 13 12 1 21.25 -22.01 29.73 o 14 12 1 31.76 14.01 32.18 o 1 13 1 157.28 213.89 28.46 o 3 13 1 1529.21 1420.09 29.17 o 4 13 1 314.45 336.03 23.22 o 5 13 1 7.22 21.89 31.60 o 6 13 1 37.64 45.47 37.70 o 7 13 1 1.35 -17.59 28.73 o 8 13 1 0.02 -8.90 28.67 o 9 13 1 9.42 -33.04 29.26 o 10 13 1 10.53 -24.07 29.14 o 11 13 1 0.27 -30.29 39.17 o 12 13 1 149.52 145.80 33.93 o 13 13 1 2.63 -47.37 31.58 o 0 14 1 827.32 1081.93 96.39 o 1 14 1 69.58 54.05 27.10 o 2 14 1 0.66 -3.03 14.46 o 3 14 1 478.54 479.44 20.39 o 4 14 1 3346.28 3328.59 86.81 o 5 14 1 65.85 87.56 39.44 o 6 14 1 340.93 340.66 45.15 o 7 14 1 13.52 38.06 40.81 o 8 14 1 330.57 411.84 46.86 o 9 14 1 558.05 603.19 49.00 o 10 14 1 342.19 292.72 36.60 o 11 14 1 7.43 -68.76 56.48 o 12 14 1 2.08 -18.61 38.63 o 13 14 1 2.54 -59.74 39.83 o 1 15 1 25.49 -10.01 28.16 o 2 15 1 545.19 608.75 24.16 o 3 15 1 490.63 485.28 31.12 o 4 15 1 48.65 75.03 42.52 o 5 15 1 614.53 709.28 52.19 o 6 15 1 500.77 583.76 53.39 o 7 15 1 115.22 103.68 43.79 o 8 15 1 4.33 66.65 43.00 o 9 15 1 4.65 -44.65 40.70 o 10 15 1 249.36 262.82 71.22 o 11 15 1 5.16 -17.19 58.94 o 12 15 1 8.21 -56.55 37.70 o 13 15 1 0.99 -55.96 37.30 o 0 16 1 1082.43 1366.46 63.36 o 1 16 1 307.72 235.27 32.73 o 2 16 1 410.24 368.00 23.02 o 3 16 1 80.87 38.66 27.59 o 4 16 1 353.72 441.84 51.20 o 5 16 1 251.14 234.13 45.99 o 6 16 1 751.47 837.58 56.42 o 7 16 1 0.27 32.94 41.65 o 8 16 1 0.79 -46.47 38.57 o 9 16 1 130.36 86.01 39.83 o 10 16 1 80.03 31.62 49.12 o 11 16 1 4.12 -27.63 39.91 o 12 16 1 115.71 144.34 48.50 o 1 17 1 4.49 -13.08 30.75 o 2 17 1 308.29 278.85 32.23 o 3 17 1 48.20 20.87 26.72 o 4 17 1 16.30 84.09 45.53 o 5 17 1 136.26 182.90 49.00 o 6 17 1 1703.20 1740.85 72.05 o 7 17 1 16.25 0.22 70.60 o 8 17 1 600.92 577.73 51.23 o 9 17 1 26.40 -31.18 40.37 o 10 17 1 5.71 -14.63 40.37 o 11 17 1 1.23 -19.53 46.05 o 12 17 1 314.12 334.28 50.27 o 0 18 1 140.95 160.83 46.40 o 1 18 1 59.62 61.39 32.10 o 2 18 1 0.34 -43.45 29.71 o 3 18 1 157.51 129.00 30.42 o 4 18 1 809.75 710.23 57.28 o 5 18 1 19.89 47.83 46.45 o 6 18 1 869.63 901.94 61.21 o 7 18 1 141.07 142.99 88.41 o 8 18 1 79.49 44.94 41.23 o 9 18 1 170.34 109.95 43.39 o 10 18 1 23.08 32.54 41.13 o 11 18 1 6.62 -1.67 41.23 o 12 18 1 228.48 199.97 47.38 o 1 19 1 0.00 18.79 32.72 o 2 19 1 7.34 -25.36 30.84 o 3 19 1 110.36 57.09 31.25 o 4 19 1 254.06 178.65 50.65 o 5 19 1 15.68 15.68 50.74 o 6 19 1 486.88 470.43 54.01 o 7 19 1 57.09 36.33 42.97 o 8 19 1 35.74 -7.03 46.45 o 9 19 1 0.21 -58.56 39.04 o 10 19 1 200.23 109.55 47.73 o 11 19 1 25.36 -27.95 41.65 o 0 20 1 531.20 446.64 53.27 o 1 20 1 8.49 26.69 33.27 o 2 20 1 0.48 20.09 31.13 o 3 20 1 47.54 42.95 31.39 o 4 20 1 135.71 94.07 51.66 o 5 20 1 63.49 83.38 47.73 o 6 20 1 231.03 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