#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/13/2211321.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_2211321_Fobs loop_ _publ_author_name 'Satis Kumar, B. K.' 'Gayathri, D.' 'Velmurugan, D.' 'Ravikumar, K.' 'Poornachandran, M.' _publ_section_title ; 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione ; _journal_coeditor_code CF2066 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5388 _journal_page_last o5389 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.223 _cell_angle_gamma 90.000 _cell_length_a 14.3345 _cell_length_b 13.0061 _cell_length_c 14.2616 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf2066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SI03 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.22 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 4738.03 5126.95 117.08 o 3 0 0 3604.75 3662.51 84.60 o 4 0 0 7007.67 6947.96 159.21 o 5 0 0 5139.48 5618.56 130.00 o 6 0 0 115.68 91.66 6.75 o 7 0 0 25146.96 26016.93 592.88 o 8 0 0 7248.58 6984.33 188.86 o 9 0 0 78.57 51.11 17.28 o 10 0 0 135.98 90.55 13.93 o 11 0 0 1337.44 1223.77 42.39 o 12 0 0 7615.91 7314.18 244.89 o 13 0 0 52.86 33.74 16.24 o 14 0 0 92.78 53.61 39.44 o 15 0 0 36.40 82.49 28.09 o 16 0 0 67.83 89.81 30.46 o 1 1 0 149.84 150.25 4.01 o 2 1 0 1005.52 1090.72 19.53 o 3 1 0 538.02 561.08 11.36 o 4 1 0 755.93 818.72 16.21 o 5 1 0 25044.43 25990.81 445.03 o 6 1 0 9939.04 9340.19 161.69 o 7 1 0 1560.96 1474.70 28.84 o 8 1 0 19.80 19.63 9.23 o 9 1 0 963.72 977.92 22.19 o 10 1 0 162.34 121.31 10.39 o 11 1 0 432.71 460.26 22.74 o 12 1 0 483.77 426.27 17.48 o 13 1 0 2257.33 2131.61 47.69 o 14 1 0 841.38 816.15 43.05 o 15 1 0 0.80 -23.58 15.72 o 16 1 0 11.00 33.63 20.86 o 0 2 0 21110.09 21249.28 550.78 o 1 2 0 201.42 158.87 5.50 o 2 2 0 1961.60 1872.02 31.06 o 3 2 0 1260.42 1403.92 24.02 o 4 2 0 97.36 120.75 7.42 o 5 2 0 3508.94 3339.49 59.19 o 6 2 0 2330.89 2781.41 50.23 o 7 2 0 9965.71 9882.79 171.56 o 8 2 0 4249.15 4360.48 78.17 o 9 2 0 31.89 27.74 7.02 o 10 2 0 91.77 85.91 10.41 o 11 2 0 1483.72 1371.01 32.71 o 12 2 0 1522.80 1473.68 41.22 o 13 2 0 4.97 15.14 13.96 o 14 2 0 36.95 33.85 15.61 o 15 2 0 78.44 86.50 28.52 o 16 2 0 3.16 -20.66 17.66 o 1 3 0 2416.50 2013.98 33.36 o 2 3 0 407.22 345.08 9.45 o 3 3 0 868.41 813.91 14.93 o 4 3 0 30.13 41.27 4.33 o 5 3 0 7585.17 7937.67 129.21 o 6 3 0 13.02 13.29 4.83 o 7 3 0 323.15 306.19 9.90 o 8 3 0 46.96 62.72 7.05 o 9 3 0 41.56 41.43 10.01 o 10 3 0 1.70 -8.33 7.53 o 11 3 0 490.82 464.51 17.50 o 12 3 0 39.10 37.10 13.86 o 13 3 0 343.52 352.30 19.62 o 14 3 0 152.65 202.10 21.40 o 15 3 0 3.41 -0.41 16.82 o 16 3 0 0.95 11.25 18.22 o 0 4 0 60186.01 62310.15 1411.94 o 1 4 0 32694.23 36501.94 585.49 o 2 4 0 946.41 871.36 15.85 o 3 4 0 127.59 183.60 6.11 o 4 4 0 210.74 292.79 8.27 o 5 4 0 610.60 693.67 13.99 o 6 4 0 1402.25 1468.77 26.54 o 7 4 0 224.70 256.23 9.59 o 8 4 0 999.36 1026.95 22.68 o 9 4 0 0.98 0.03 8.01 o 10 4 0 27.01 24.82 8.73 o 11 4 0 1200.67 1226.85 34.26 o 12 4 0 22.90 15.23 15.17 o 13 4 0 660.04 652.98 31.04 o 14 4 0 0.13 -7.84 15.47 o 15 4 0 18.99 -10.97 19.45 o 16 4 0 16.71 -1.13 18.73 o 1 5 0 3783.45 4174.32 68.56 o 2 5 0 21.04 32.42 3.56 o 3 5 0 20.04 41.59 4.30 o 4 5 0 300.57 287.45 8.04 o 5 5 0 653.61 613.59 13.54 o 6 5 0 2475.11 2577.93 44.40 o 7 5 0 2063.36 1993.52 38.07 o 8 5 0 487.01 451.19 16.92 o 9 5 0 412.75 401.79 15.23 o 10 5 0 20.92 18.14 10.01 o 11 5 0 200.56 200.31 13.89 o 12 5 0 123.82 111.28 15.43 o 13 5 0 159.13 180.35 17.72 o 14 5 0 247.70 299.99 26.61 o 15 5 0 93.86 129.39 19.51 o 0 6 0 17587.54 18418.38 419.91 o 1 6 0 11075.18 11327.54 183.44 o 2 6 0 29.95 44.97 5.37 o 3 6 0 2.08 1.40 4.04 o 4 6 0 3551.34 3455.27 57.95 o 5 6 0 1792.08 1896.99 33.58 o 6 6 0 1458.01 1419.49 26.59 o 7 6 0 2069.12 1962.33 38.14 o 8 6 0 1671.58 1688.40 37.26 o 9 6 0 553.59 545.81 18.11 o 10 6 0 262.20 240.32 15.40 o 11 6 0 1995.13 1891.95 43.40 o 12 6 0 701.88 688.49 31.95 o 13 6 0 101.97 118.55 17.01 o 14 6 0 53.58 66.04 17.60 o 15 6 0 45.61 59.93 19.15 o 1 7 0 1675.23 1458.26 26.33 o 2 7 0 2346.62 2283.89 39.40 o 3 7 0 3305.65 3264.51 55.05 o 4 7 0 650.23 646.10 14.44 o 5 7 0 1917.36 1772.08 32.06 o 6 7 0 10579.14 10704.54 187.16 o 7 7 0 1081.70 1148.26 27.63 o 8 7 0 120.56 156.78 11.30 o 9 7 0 390.78 456.27 16.95 o 10 7 0 73.91 93.35 12.10 o 11 7 0 111.05 107.23 13.08 o 12 7 0 178.44 178.21 16.43 o 13 7 0 211.49 247.20 19.70 o 14 7 0 248.71 314.96 24.83 o 15 7 0 88.64 97.05 19.39 o 0 8 0 1832.93 1633.26 46.04 o 1 8 0 6458.06 6572.51 108.10 o 2 8 0 6.09 31.02 5.57 o 3 8 0 221.31 254.90 8.56 o 4 8 0 986.67 859.18 33.23 o 5 8 0 207.97 200.31 8.46 o 6 8 0 782.33 769.79 25.14 o 7 8 0 781.64 804.27 26.12 o 8 8 0 1236.10 1307.64 31.56 o 9 8 0 59.84 50.51 11.52 o 10 8 0 31.75 56.63 11.95 o 11 8 0 1739.72 1732.34 41.53 o 12 8 0 204.57 251.27 17.02 o 13 8 0 67.43 102.19 17.96 o 14 8 0 55.54 67.04 18.66 o 1 9 0 535.74 568.33 17.25 o 2 9 0 31.00 43.46 8.14 o 3 9 0 577.40 543.13 20.96 o 4 9 0 1002.78 957.96 24.18 o 5 9 0 667.71 708.18 22.86 o 6 9 0 192.60 228.73 15.90 o 7 9 0 151.40 166.46 13.67 o 8 9 0 158.67 113.67 13.89 o 9 9 0 14.96 -3.88 14.90 o 10 9 0 52.17 56.06 14.49 o 11 9 0 14.14 19.37 17.13 o 12 9 0 84.56 71.59 19.13 o 13 9 0 61.59 73.29 23.64 o 0 10 0 10.95 25.99 12.47 o 1 10 0 19.50 35.35 8.90 o 2 10 0 503.05 565.02 19.53 o 3 10 0 85.05 102.88 10.72 o 4 10 0 20.09 21.70 10.69 o 5 10 0 275.15 351.20 16.52 o 6 10 0 26.89 28.95 13.72 o 7 10 0 70.35 109.24 15.84 o 8 10 0 113.76 148.58 17.15 o 9 10 0 72.82 50.03 18.30 o 10 10 0 28.72 35.82 18.12 o 11 10 0 51.08 42.62 19.25 o 12 10 0 44.53 -1.63 19.05 o 1 11 0 22.92 9.39 10.00 o 2 11 0 60.61 26.27 10.32 o 3 11 0 0.75 3.83 13.87 o 4 11 0 82.23 102.47 12.92 o 5 11 0 79.51 69.16 15.15 o 6 11 0 2.27 16.21 14.51 o 7 11 0 229.36 195.55 18.39 o 8 11 0 225.17 237.81 19.44 o 9 11 0 0.98 -14.59 15.65 o 10 11 0 1.31 -9.88 18.49 o 11 11 0 0.16 -21.03 18.61 o 0 12 0 179.51 98.24 43.49 o 1 12 0 18.35 19.72 11.05 o 2 12 0 93.01 158.03 17.63 o 3 12 0 54.63 69.40 13.55 o 4 12 0 2.27 17.87 13.06 o 5 12 0 169.60 133.17 17.46 o 6 12 0 0.12 0.29 14.97 o 7 12 0 165.84 149.81 20.19 o 8 12 0 14.54 5.48 17.48 o 9 12 0 81.53 115.72 19.75 o 10 12 0 150.87 180.03 22.17 o 1 13 0 39.35 21.20 13.96 o 2 13 0 199.64 183.01 16.89 o 3 13 0 140.15 159.28 16.45 o 4 13 0 142.92 154.91 18.91 o 5 13 0 163.64 138.50 18.91 o 6 13 0 252.64 238.46 21.22 o 7 13 0 140.81 114.87 31.51 o 8 13 0 4.96 -6.34 19.10 o 9 13 0 4.32 12.72 19.74 o 0 14 0 295.30 306.54 44.45 o 1 14 0 89.60 101.00 18.95 o 2 14 0 99.99 135.34 16.77 o 3 14 0 27.28 13.82 15.84 o 4 14 0 31.95 23.47 20.35 o 5 14 0 0.96 -2.10 18.25 o 6 14 0 51.96 90.59 19.90 o 7 14 0 22.76 49.26 20.41 o 1 15 0 2.67 26.76 19.32 o 2 15 0 27.06 55.78 19.81 o 3 15 0 38.96 51.81 19.83 o 4 15 0 46.61 55.95 23.37 o -16 1 1 66.81 95.86 18.60 o -15 1 1 40.30 37.87 16.41 o -14 1 1 289.67 324.95 17.63 o -13 1 1 237.78 239.27 16.37 o -12 1 1 15.55 -1.76 10.72 o -11 1 1 61.53 71.84 10.80 o -10 1 1 833.79 820.96 22.46 o -9 1 1 1421.87 1542.58 31.21 o -8 1 1 467.25 473.82 13.53 o -7 1 1 3016.33 3257.42 54.97 o -6 1 1 3494.64 3476.58 57.98 o -5 1 1 6782.10 7002.12 113.97 o -4 1 1 18.40 20.58 4.11 o -3 1 1 448.19 507.23 9.69 o -2 1 1 22018.00 24751.94 397.31 o -1 1 1 83.85 123.82 2.82 o 0 1 1 1215.74 1176.25 20.72 o 1 1 1 15265.90 16429.90 282.94 o 2 1 1 626.32 644.94 11.42 o 3 1 1 900.59 820.98 14.60 o 4 1 1 423.14 407.43 8.71 o 5 1 1 41.22 56.73 4.76 o 6 1 1 2789.61 2797.51 47.29 o 7 1 1 6420.65 6803.40 119.73 o 8 1 1 689.59 741.58 17.53 o 9 1 1 132.22 147.54 8.29 o 10 1 1 2329.47 2294.75 48.17 o 11 1 1 147.01 140.84 12.14 o 12 1 1 57.93 44.93 13.84 o 13 1 1 2.79 2.01 13.48 o 14 1 1 7.37 15.88 14.63 o 15 1 1 2.30 6.99 22.08 o 16 1 1 0.98 0.54 20.97 o -16 2 1 21.82 45.84 18.25 o -15 2 1 184.34 184.59 19.51 o -14 2 1 254.13 265.94 23.85 o -13 2 1 119.99 102.75 13.52 o -12 2 1 93.50 118.64 14.76 o -11 2 1 21.92 13.31 11.34 o -10 2 1 207.73 223.30 14.21 o -9 2 1 197.27 193.50 14.33 o -8 2 1 3907.39 3660.82 66.18 o -7 2 1 7525.25 7508.89 131.07 o -6 2 1 3276.85 3378.80 60.39 o -5 2 1 91.33 91.19 5.18 o -4 2 1 5409.17 5629.05 91.73 o -3 2 1 6124.50 6572.14 106.57 o -2 2 1 8289.27 8721.06 140.62 o -1 2 1 5172.69 5776.89 93.39 o 0 2 1 19155.15 21506.39 368.59 o 1 2 1 5454.34 5532.53 89.58 o 2 2 1 2222.57 2413.60 39.76 o 3 2 1 2183.31 2214.30 36.89 o 4 2 1 20847.30 22512.63 361.94 o 5 2 1 9562.41 9820.32 169.58 o 6 2 1 0.46 8.44 4.61 o 7 2 1 2852.75 2895.07 52.76 o 8 2 1 131.86 118.40 10.34 o 9 2 1 124.41 161.64 8.89 o 10 2 1 2.92 14.19 9.11 o 11 2 1 2906.16 2827.95 58.66 o 12 2 1 1307.34 1210.15 35.15 o 13 2 1 144.61 166.37 16.72 o 14 2 1 80.60 63.39 19.20 o 15 2 1 31.18 63.28 17.36 o 16 2 1 226.51 216.51 24.88 o -16 3 1 153.07 154.92 20.22 o -15 3 1 11.35 10.55 17.04 o -14 3 1 1418.42 1522.43 42.53 o -13 3 1 4510.98 4349.19 118.34 o -12 3 1 1611.36 1504.43 36.05 o -11 3 1 50.19 39.06 10.87 o -10 3 1 728.93 712.46 18.84 o -9 3 1 5642.62 5301.80 94.68 o -8 3 1 880.77 721.27 17.55 o -7 3 1 308.66 308.88 11.69 o -6 3 1 6038.92 5858.49 102.71 o -5 3 1 251.68 236.78 7.46 o -4 3 1 91.69 117.08 4.35 o -3 3 1 3179.37 3384.37 55.82 o -2 3 1 19763.96 20571.37 330.52 o -1 3 1 79483.66 84690.31 1355.75 o 0 3 1 1999.78 2019.22 35.88 o 1 3 1 7826.45 8333.01 134.55 o 2 3 1 4925.20 5346.70 86.99 o 3 3 1 9848.17 10374.77 167.63 o 4 3 1 68.69 98.01 5.87 o 5 3 1 17226.93 18032.12 290.88 o 6 3 1 15006.16 15066.24 259.51 o 7 3 1 28.80 34.30 6.06 o 8 3 1 13.57 26.99 6.59 o 9 3 1 2732.88 2514.03 81.74 o 10 3 1 5818.24 5803.18 112.01 o 11 3 1 2784.68 2833.65 65.22 o 12 3 1 32.22 22.07 13.33 o 13 3 1 481.11 470.90 23.90 o 14 3 1 318.69 368.95 21.81 o 15 3 1 42.07 16.07 19.67 o 16 3 1 217.85 220.40 21.75 o -16 4 1 44.28 49.66 22.10 o -15 4 1 391.32 476.27 26.71 o -14 4 1 146.50 155.57 19.87 o -13 4 1 0.06 15.79 14.64 o -12 4 1 165.88 189.36 19.07 o -11 4 1 141.20 155.48 11.27 o -10 4 1 19.06 28.85 8.68 o -9 4 1 655.66 761.71 19.36 o -8 4 1 6781.64 6937.20 122.17 o -7 4 1 15201.68 15384.13 265.37 o -6 4 1 3646.44 3597.43 60.39 o -5 4 1 1937.39 1995.82 34.57 o -4 4 1 1343.78 1334.67 23.71 o -3 4 1 12438.19 12342.15 230.04 o -2 4 1 758.27 738.39 13.89 o -1 4 1 4924.74 5076.65 82.77 o 0 4 1 35887.26 36806.89 590.80 o 1 4 1 154.35 180.41 5.99 o 2 4 1 4198.39 4397.27 76.39 o 3 4 1 2016.32 2051.17 34.68 o 4 4 1 18144.12 18635.96 300.46 o 5 4 1 12655.51 12883.73 208.68 o 6 4 1 2663.74 2960.80 50.22 o 7 4 1 1078.65 1038.37 22.38 o 8 4 1 705.26 760.15 18.67 o 9 4 1 394.54 382.15 14.49 o 10 4 1 145.65 113.26 11.05 o 11 4 1 2076.52 1960.11 65.54 o 12 4 1 1166.68 1187.33 34.83 o 13 4 1 72.16 85.48 16.15 o 14 4 1 21.54 12.40 16.21 o 15 4 1 171.64 179.89 24.42 o 16 4 1 259.49 263.52 25.76 o -16 5 1 104.34 125.73 31.27 o -15 5 1 0.01 4.82 19.42 o -14 5 1 107.31 143.88 17.78 o -13 5 1 846.02 845.65 29.11 o -12 5 1 137.89 158.20 25.36 o -11 5 1 0.63 -14.82 10.44 o -10 5 1 227.64 253.81 13.56 o -9 5 1 2697.15 2657.52 50.43 o -8 5 1 621.57 531.72 19.73 o -7 5 1 21.41 30.10 6.77 o -6 5 1 241.76 174.55 6.93 o -5 5 1 1176.58 1046.09 20.07 o -4 5 1 27.48 27.26 4.23 o -3 5 1 1587.65 1556.33 27.29 o -2 5 1 21708.23 21928.83 352.74 o -1 5 1 11868.84 10991.44 177.61 o 0 5 1 193.75 194.29 9.64 o 1 5 1 6126.97 7139.99 116.13 o 2 5 1 159.39 157.46 5.28 o 3 5 1 111.15 82.07 4.36 o 4 5 1 476.94 609.32 12.90 o 5 5 1 3651.88 3528.87 59.28 o 6 5 1 5438.40 5278.33 87.45 o 7 5 1 922.70 904.80 20.52 o 8 5 1 74.88 65.03 8.96 o 9 5 1 9.10 7.67 9.21 o 10 5 1 4565.77 4518.48 89.89 o 11 5 1 348.39 411.65 17.39 o 12 5 1 239.66 256.59 18.00 o 13 5 1 183.21 257.16 19.26 o 14 5 1 77.50 88.87 22.09 o 15 5 1 13.25 16.69 17.97 o -15 6 1 106.35 156.85 20.31 o -14 6 1 72.94 40.51 18.04 o -13 6 1 137.50 106.35 16.80 o -12 6 1 19.41 36.09 14.67 o -11 6 1 10.53 16.71 11.41 o -10 6 1 34.71 57.59 11.04 o -9 6 1 144.70 142.54 11.77 o -8 6 1 949.67 888.03 21.28 o -7 6 1 759.74 718.85 20.27 o -6 6 1 276.99 257.79 8.75 o -5 6 1 39.83 40.16 5.22 o -4 6 1 808.91 812.72 16.38 o -3 6 1 109.17 111.33 6.24 o -2 6 1 5574.69 6094.06 99.85 o -1 6 1 53.01 53.24 5.37 o 0 6 1 5843.36 6063.48 99.26 o 1 6 1 4641.53 4911.35 80.91 o 2 6 1 1916.26 1941.68 33.63 o 3 6 1 42.55 105.98 5.52 o 4 6 1 890.88 723.20 15.05 o 5 6 1 480.66 395.56 10.39 o 6 6 1 370.07 376.78 10.53 o 7 6 1 419.20 439.71 18.09 o 8 6 1 2.64 2.97 8.76 o 9 6 1 172.67 178.19 12.35 o 10 6 1 0.76 6.68 10.58 o 11 6 1 1200.48 1143.26 30.32 o 12 6 1 134.30 161.25 16.88 o 13 6 1 206.52 223.83 19.33 o 14 6 1 2.74 -5.75 19.79 o 15 6 1 17.26 17.98 18.56 o -15 7 1 62.37 83.81 18.96 o -14 7 1 10.59 10.58 17.27 o -13 7 1 10.11 12.80 16.11 o -12 7 1 12.16 10.57 13.84 o -11 7 1 274.75 286.04 15.68 o -10 7 1 23.35 13.86 10.91 o -9 7 1 23.59 30.22 10.43 o -8 7 1 44.06 52.26 9.63 o -7 7 1 503.35 472.29 17.02 o -6 7 1 34.37 31.71 6.15 o -5 7 1 41.82 61.92 7.27 o -4 7 1 1.59 -0.72 5.03 o -3 7 1 212.30 222.19 7.76 o -2 7 1 306.17 341.20 9.34 o -1 7 1 29.83 69.58 5.17 o 0 7 1 2621.09 2791.67 47.35 o 1 7 1 11.45 28.95 4.60 o 2 7 1 2224.90 2370.89 40.85 o 3 7 1 30.53 34.57 4.93 o 4 7 1 19.62 15.87 5.31 o 5 7 1 125.55 128.73 6.77 o 6 7 1 165.08 174.54 10.56 o 7 7 1 106.42 124.44 10.29 o 8 7 1 84.51 90.43 10.61 o 9 7 1 19.15 16.26 10.30 o 10 7 1 166.35 128.88 14.54 o 11 7 1 4.63 -17.08 11.39 o 12 7 1 123.94 148.09 22.52 o 13 7 1 0.57 -18.98 15.50 o 14 7 1 22.71 14.36 17.74 o -14 8 1 51.91 47.31 17.65 o -13 8 1 9.28 -5.16 15.71 o -12 8 1 7.33 5.44 13.10 o -11 8 1 106.15 120.76 16.37 o -10 8 1 82.98 66.89 12.41 o -9 8 1 78.70 91.71 11.86 o -8 8 1 237.97 209.03 12.77 o -7 8 1 246.62 232.34 12.27 o -6 8 1 287.73 267.40 9.95 o -5 8 1 1550.67 1658.15 31.93 o -4 8 1 102.70 107.71 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