#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231407.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_2231407_Fobs loop_ _publ_author_name 'Manohar, R.' 'Harikrishna, M.' 'Ramanathan, C. R.' 'SureshKumar, M.' 'Gunasekaran, K.' _publ_section_title ; 1,7,8,9,10,10-Hexachloro-4-(thiophen-2-ylmethyl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione ; _journal_coeditor_code BT5586 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2391 _journal_volume 67 _journal_year 2011 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 23.8136 _cell_length_b 23.8136 _cell_length_c 12.6240 _exptl_crystal_F_000 3712.00 _reflns_d_resolution_high 0.7280 _[local]_cod_data_source_file bt5586Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CRR-37 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 661.58 _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' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 4 0 34561.68 37076.75 300.17 o 0 4 0 211224.45 206912.56 533.72 o 2 4 0 44402.63 46587.93 333.69 o 4 4 0 22995.24 22688.02 281.22 o -4 6 0 119137.20 116223.95 2111.65 o -2 6 0 169.22 203.92 78.33 o 0 6 0 23327.40 22797.56 308.13 o 2 6 0 39178.08 38262.38 360.83 o 4 6 0 8066.12 8553.53 349.73 o 6 6 0 15768.44 16667.98 309.86 o -6 8 0 1436.05 1858.39 308.17 o -4 8 0 204979.67 206110.36 2889.88 o -2 8 0 15972.11 16407.21 270.88 o 0 8 0 49512.86 49891.62 456.29 o 2 8 0 276076.59 268564.84 2772.65 o 4 8 0 31969.29 34529.73 427.58 o 6 8 0 17789.57 18124.44 515.58 o 8 8 0 19024.97 18354.79 566.91 o -8 10 0 23963.09 23393.48 665.15 o -6 10 0 97518.92 94771.53 1164.43 o -4 10 0 80160.48 80828.86 638.24 o -2 10 0 19325.62 20655.73 230.94 o 0 10 0 11101.75 11642.58 203.77 o 2 10 0 10580.39 11658.38 188.56 o 4 10 0 22082.09 25632.76 621.75 o 6 10 0 67284.45 67350.28 976.30 o 8 10 0 766.09 1160.13 327.59 o 10 10 0 10409.56 9899.48 517.92 o -10 12 0 2038.42 1554.07 398.59 o -8 12 0 15468.50 15121.57 602.64 o -6 12 0 31720.98 32524.74 775.80 o -4 12 0 51206.42 51897.38 1411.59 o -2 12 0 11367.17 11688.73 280.54 o 0 12 0 50.96 50.21 131.37 o 2 12 0 6080.47 6499.93 191.22 o 4 12 0 1084.15 1726.63 308.92 o 6 12 0 9730.98 11072.63 506.77 o 8 12 0 117.08 34.70 344.95 o 10 12 0 1108.61 1059.45 354.23 o 12 12 0 9598.70 8305.15 562.83 o -12 14 0 12681.03 11898.95 670.08 o -10 14 0 14.65 -64.03 406.02 o -8 14 0 53086.47 53612.34 1094.83 o -6 14 0 399.11 222.01 339.01 o -4 14 0 22928.56 22871.00 742.19 o -2 14 0 24136.62 23364.73 404.04 o 0 14 0 56361.57 55829.05 582.96 o 2 14 0 2326.14 2242.34 163.28 o 4 14 0 7676.04 8551.49 234.50 o 6 14 0 8147.32 7280.96 497.70 o 8 14 0 30229.68 28964.33 824.53 o 10 14 0 83.65 89.58 411.33 o 12 14 0 2774.71 2939.15 472.87 o 14 14 0 1.27 256.38 426.95 o -14 16 0 854.85 963.56 498.03 o -12 16 0 5860.69 5854.73 548.82 o -10 16 0 13975.78 13986.45 718.89 o -8 16 0 30642.74 30816.48 908.40 o -6 16 0 7293.23 6836.54 535.58 o -4 16 0 9959.50 10375.89 552.10 o -2 16 0 1505.45 1877.89 374.24 o 0 16 0 14621.32 13424.79 554.52 o 2 16 0 3598.51 3893.51 220.27 o 4 16 0 14896.05 14561.32 308.34 o 6 16 0 12815.75 12603.91 628.18 o 8 16 0 13.00 131.86 387.11 o 10 16 0 776.14 600.52 429.09 o 12 16 0 2636.85 3216.98 484.69 o 14 16 0 11859.00 11439.41 701.63 o 16 16 0 1922.10 1779.25 561.44 o -16 18 0 103.07 93.82 504.77 o -14 18 0 8331.88 7595.25 702.77 o -12 18 0 19011.26 19837.54 882.64 o -10 18 0 4113.09 4582.70 532.15 o -8 18 0 14546.48 15852.47 759.96 o -6 18 0 720.58 508.10 366.14 o -4 18 0 12188.57 11244.87 589.49 o -2 18 0 9448.62 9827.02 560.19 o 0 18 0 83.37 197.46 332.63 o 2 18 0 3300.48 3015.72 226.63 o 4 18 0 9808.56 9674.30 276.99 o 6 18 0 16923.98 15126.98 335.17 o 8 18 0 90265.99 87595.79 1510.82 o 10 18 0 24729.57 23079.19 910.29 o 12 18 0 4106.46 3333.45 523.33 o 14 18 0 425.60 174.96 472.62 o 16 18 0 4949.00 4819.44 637.10 o 18 18 0 1523.23 2065.27 520.13 o -18 20 0 710.99 906.99 529.15 o -16 20 0 7214.92 7928.25 754.55 o -14 20 0 3561.98 4165.01 613.38 o -12 20 0 3751.59 3857.03 554.79 o -10 20 0 2775.57 3072.20 536.89 o -8 20 0 2748.05 1983.67 517.92 o -6 20 0 8169.85 8028.62 633.46 o -4 20 0 4408.58 3868.09 472.96 o -2 20 0 9609.79 8999.55 570.09 o 0 20 0 2533.25 3184.19 452.68 o 2 20 0 16073.09 15083.54 663.74 o 4 20 0 4909.85 4653.89 276.61 o 6 20 0 11923.56 12146.70 332.21 o 8 20 0 4839.00 4715.59 255.06 o 10 20 0 5447.36 5552.63 625.38 o 12 20 0 87.63 115.12 508.65 o 14 20 0 5449.77 4823.61 676.32 o 16 20 0 1482.18 1205.22 552.29 o 18 20 0 299.08 281.62 603.00 o 20 20 0 198.06 148.40 630.49 o -20 22 0 3478.73 2840.78 616.30 o -18 22 0 1867.32 2767.16 729.55 o -16 22 0 2854.71 3673.27 630.83 o -14 22 0 9004.10 10207.73 825.30 o -12 22 0 2624.51 2665.79 560.82 o -10 22 0 8124.14 7635.18 670.46 o -8 22 0 174.64 76.05 466.04 o -6 22 0 258.78 371.88 433.77 o -4 22 0 6177.98 6618.93 571.05 o -2 22 0 17.27 118.74 409.69 o 0 22 0 947.60 1133.41 430.41 o 2 22 0 11349.97 10695.45 605.51 o 4 22 0 230.89 151.33 192.79 o 6 22 0 205.92 31.48 280.92 o 8 22 0 6861.30 5840.11 462.56 o 10 22 0 484.69 193.82 257.84 o 12 22 0 490.60 322.50 272.47 o 14 22 0 234.05 -58.62 465.14 o 16 22 0 214.77 146.71 608.73 o 18 22 0 425.92 340.20 519.11 o 20 22 0 74.58 137.41 506.12 o -16 24 0 1880.56 1700.50 572.62 o -14 24 0 1364.83 1256.84 643.32 o -12 24 0 7378.35 8426.58 738.16 o -10 24 0 1059.61 1354.74 587.76 o -8 24 0 583.93 763.04 469.73 o -6 24 0 84.36 335.40 463.34 o -4 24 0 304.89 833.18 480.55 o -2 24 0 561.21 251.57 463.77 o 0 24 0 49.36 -164.22 424.08 o 2 24 0 7180.02 6998.72 573.91 o 4 24 0 2574.67 3528.93 447.61 o 6 24 0 109.41 412.11 353.77 o 8 24 0 61.90 -128.94 280.84 o 10 24 0 339.07 246.36 279.85 o 12 24 0 166.90 427.34 296.99 o 14 24 0 2141.51 1773.76 342.22 o 16 24 0 16283.94 17036.88 1071.76 o -14 26 0 303.08 -6.58 507.31 o -12 26 0 483.73 389.32 606.38 o -10 26 0 2.11 25.15 541.17 o -8 26 0 1058.08 1496.30 540.22 o -6 26 0 1901.09 1750.80 560.31 o -4 26 0 8667.32 9152.15 694.37 o -2 26 0 169.56 91.93 450.75 o 0 26 0 462.88 265.69 429.35 o 2 26 0 699.55 770.18 415.46 o 4 26 0 4035.75 4432.28 529.22 o 6 26 0 3279.56 2972.28 479.72 o 8 26 0 907.93 536.77 350.06 o 10 26 0 1204.65 1276.95 338.00 o 12 26 0 116.02 208.39 306.25 o 14 26 0 723.74 413.37 630.75 o -12 28 0 878.70 684.42 624.08 o -10 28 0 2274.77 2195.80 604.78 o -8 28 0 3765.65 3902.06 637.93 o -6 28 0 1431.10 1802.14 618.10 o -4 28 0 76.13 57.79 527.36 o -2 28 0 194.60 153.75 464.16 o 0 28 0 4309.18 4106.51 550.28 o 2 28 0 2311.59 2822.98 540.51 o 4 28 0 2665.43 2466.75 515.56 o 6 28 0 1280.78 907.40 460.61 o 8 28 0 79.47 -19.02 435.76 o 10 28 0 2406.90 2340.57 459.34 o -6 30 0 14.56 31.20 538.84 o -4 30 0 1142.75 941.08 520.66 o -2 30 0 56.09 230.28 492.07 o 0 30 0 1041.39 1034.19 502.87 o 2 30 0 187.24 471.18 465.82 o 4 30 0 453.90 201.13 484.13 o 6 30 0 2292.15 2216.88 516.09 o -2 32 0 5946.90 6108.63 718.34 o 0 32 0 1068.64 1139.33 594.07 o 2 32 0 2105.67 1520.33 524.57 o 4 32 0 1101.85 1356.75 496.98 o -2 3 1 51009.60 51010.82 359.18 o 0 3 1 12760.58 12758.13 93.34 o 2 3 1 124726.48 121102.87 830.95 o -3 4 1 5998.24 5492.70 109.70 o -1 4 1 107760.85 106085.70 468.44 o 1 4 1 6130.05 6106.59 81.87 o 3 4 1 165.02 119.46 64.99 o -4 5 1 12.94 6.36 78.45 o -2 5 1 58.02 164.87 48.56 o 0 5 1 62231.19 61107.03 353.40 o 2 5 1 77146.24 78765.84 337.17 o 4 5 1 32077.50 30693.44 243.72 o -5 6 1 35314.28 36459.85 606.92 o -3 6 1 393.41 461.12 79.99 o -1 6 1 47754.05 49658.93 365.70 o 1 6 1 94879.18 94433.73 363.65 o 3 6 1 13587.93 13167.68 177.15 o 5 6 1 33877.36 33862.69 282.66 o -6 7 1 3872.73 4059.51 146.63 o -4 7 1 6712.83 7687.97 140.76 o -2 7 1 2438.94 2267.88 79.64 o 0 7 1 3872.56 3652.96 80.78 o 2 7 1 16422.92 16293.10 251.36 o 4 7 1 156335.05 154200.91 884.41 o 6 7 1 16935.96 16886.50 232.02 o -7 8 1 41.06 42.64 194.88 o -5 8 1 49267.63 49681.67 370.68 o -3 8 1 15458.71 15443.74 164.07 o -1 8 1 46867.45 48319.46 345.27 o 1 8 1 437682.59 434186.03 1520.56 o 3 8 1 10699.98 9852.46 278.49 o 5 8 1 15198.12 16260.85 228.78 o 7 8 1 4655.20 4924.84 255.77 o -8 9 1 8933.00 8670.56 401.09 o -6 9 1 66200.05 65845.73 666.95 o -4 9 1 2644.58 2706.72 107.83 o -2 9 1 67167.03 68284.99 385.91 o 0 9 1 21274.73 21064.07 293.24 o 2 9 1 47436.64 47158.10 255.23 o 4 9 1 78.59 240.76 129.31 o 6 9 1 2521.31 2888.76 227.77 o 8 9 1 8873.11 8171.17 322.82 o -9 10 1 19.31 -4.81 235.74 o -7 10 1 1339.36 1438.42 231.02 o -5 10 1 26242.37 26104.77 347.49 o -3 10 1 39989.21 41432.87 304.37 o -1 10 1 1881.55 2091.56 74.71 o 1 10 1 15886.49 17030.55 166.51 o 3 10 1 7008.84 6911.04 195.52 o 5 10 1 22145.35 23876.73 642.77 o 7 10 1 18084.36 19148.04 476.92 o 9 10 1 30992.70 30654.91 540.08 o -10 11 1 13508.67 13309.28 432.25 o -8 11 1 7434.75 7714.09 498.93 o -6 11 1 341.11 212.91 209.25 o -4 11 1 2191.82 2469.42 108.07 o -2 11 1 6791.86 7560.95 139.03 o 0 11 1 62582.19 64937.61 570.37 o 2 11 1 253.94 452.18 87.01 o 4 11 1 21009.21 19954.77 307.26 o 6 11 1 5843.53 5250.07 280.99 o 8 11 1 3265.23 3144.58 270.55 o 10 11 1 1194.91 1188.80 279.45 o -11 12 1 11702.50 12675.26 450.18 o -9 12 1 209.44 121.63 241.72 o -7 12 1 2206.18 2257.89 280.41 o -5 12 1 7805.49 7810.51 314.59 o -3 12 1 1127.45 1122.03 93.39 o -1 12 1 8655.17 8442.09 185.17 o 1 12 1 719.66 652.94 87.99 o 3 12 1 3864.40 4089.28 127.54 o 5 12 1 45642.90 43868.55 598.52 o 7 12 1 16625.04 16137.56 510.84 o 9 12 1 37851.42 38272.23 774.07 o 11 12 1 10104.76 9393.60 392.78 o -12 13 1 212.64 251.84 286.52 o -10 13 1 7.64 -165.21 252.27 o -8 13 1 20767.53 21400.61 772.01 o -6 13 1 48.65 29.86 229.05 o -4 13 1 1.16 -80.60 126.27 o -2 13 1 24882.19 25406.08 292.06 o 0 13 1 23334.16 23684.89 433.61 o 2 13 1 26761.61 27502.31 290.29 o 4 13 1 52867.24 53988.55 516.14 o 6 13 1 2335.66 1863.65 259.04 o 8 13 1 10595.66 10544.37 398.07 o 10 13 1 959.06 970.78 271.99 o 12 13 1 3483.98 3304.83 337.07 o -13 14 1 4207.34 4602.33 370.87 o -11 14 1 179.45 147.00 277.31 o -9 14 1 45542.85 45633.21 727.66 o -7 14 1 709.91 782.04 259.64 o -5 14 1 24990.58 25755.05 464.37 o -3 14 1 6692.67 6288.90 212.17 o -1 14 1 26898.42 27939.12 387.29 o 1 14 1 103.97 251.78 135.65 o 3 14 1 143.26 361.89 99.17 o 5 14 1 703.43 519.30 169.64 o 7 14 1 13279.21 13290.11 426.47 o 9 14 1 5209.18 5292.93 345.16 o 11 14 1 33404.30 33152.45 662.90 o 13 14 1 9.22 51.11 290.73 o -14 15 1 2441.23 2105.14 376.37 o -12 15 1 4057.52 3435.99 528.36 o -10 15 1 10174.20 10089.62 435.61 o -8 15 1 2567.50 3153.01 323.35 o -6 15 1 12085.96 11582.26 412.97 o -4 15 1 17207.80 17096.19 320.70 o -2 15 1 870.06 750.18 230.22 o 0 15 1 12748.60 12853.47 286.11 o 2 15 1 188.22 204.12 101.32 o 4 15 1 380.11 289.82 110.29 o 6 15 1 735.42 652.03 183.28 o 8 15 1 3426.81 3143.88 323.88 o 10 15 1 3636.92 2743.81 323.38 o 12 15 1 5964.55 5943.88 408.55 o 14 15 1 1880.27 1817.63 371.83 o -15 16 1 4210.52 4194.91 402.64 o -13 16 1 3736.56 3712.70 374.63 o -11 16 1 428.66 369.89 281.16 o -9 16 1 9804.26 10470.62 446.70 o -7 16 1 8624.21 8413.16 390.99 o -5 16 1 8641.91 8647.87 309.60 o -3 16 1 12991.70 13250.52 289.52 o -1 16 1 14.10 -7.51 212.26 o 1 16 1 998.88 1207.30 174.35 o 3 16 1 35492.18 35223.32 405.99 o 5 16 1 5907.09 6069.59 174.86 o 7 16 1 110.11 88.53 184.02 o 9 16 1 3171.64 3296.68 399.67 o 11 16 1 4495.47 4215.03 362.68 o 13 16 1 7474.28 7163.41 457.39 o 15 16 1 11205.32 11759.94 530.23 o -16 17 1 4479.97 4946.52 439.29 o -14 17 1 21.54 225.35 362.16 o -12 17 1 5.84 -75.41 319.57 o -10 17 1 62.22 182.95 312.86 o -8 17 1 249.07 171.63 270.99 o -6 17 1 22044.49 22351.58 560.95 o -4 17 1 260.94 171.67 151.98 o -2 17 1 12228.68 12262.71 413.40 o 0 17 1 11503.00 10818.10 311.91 o 2 17 1 3825.82 3552.77 147.94 o 4 17 1 1962.07 1995.38 126.50 o 6 17 1 922.59 800.22 124.58 o 8 17 1 301.68 291.17 202.13 o 10 17 1 1159.76 1217.92 343.89 o 12 17 1 1241.29 1022.63 351.06 o 14 17 1 3341.43 3734.32 412.85 o 16 17 1 18968.66 20182.23 674.79 o -17 18 1 1193.84 1192.52 376.52 o -15 18 1 649.76 158.32 361.51 o -13 18 1 675.54 483.98 304.95 o -11 18 1 4275.54 3838.99 386.60 o -9 18 1 1911.94 1618.22 311.76 o -7 18 1 4753.91 4369.90 367.45 o -5 18 1 131.31 141.58 256.15 o -3 18 1 2800.81 2759.77 289.66 o -1 18 1 7653.78 7266.97 353.86 o 1 18 1 5820.25 5726.58 244.55 o 3 18 1 1132.40 1221.32 126.43 o 5 18 1 3404.55 3187.74 145.85 o 7 18 1 4584.05 4497.55 201.61 o 9 18 1 480.01 455.74 214.36 o 11 18 1 948.64 1027.87 339.74 o 13 18 1 1812.86 1815.09 359.03 o 15 18 1 902.69 931.30 327.72 o 17 18 1 645.90 1210.59 418.56 o -18 19 1 1170.05 1229.08 411.69 o -16 19 1 887.74 848.67 331.09 o -14 19 1 15.00 35.41 342.76 o -12 19 1 3127.94 3244.78 415.14 o -10 19 1 601.12 752.27 351.37 o -8 19 1 9416.01 9398.30 459.86 o -6 19 1 4025.43 3568.69 350.04 o -4 19 1 12911.96 13128.97 464.85 o -2 19 1 9.09 35.67 257.96 o 0 19 1 28754.88 27342.06 576.66 o 2 19 1 4748.30 4807.34 237.04 o 4 19 1 2183.11 2237.93 145.76 o 6 19 1 3083.24 2919.32 148.52 o 8 19 1 1315.99 1770.59 235.53 o 10 19 1 6425.87 5930.94 310.85 o 12 19 1 1272.93 1451.24 335.70 o 14 19 1 9070.80 9134.13 522.66 o 16 19 1 230.85 223.31 348.94 o 18 19 1 1332.31 1799.82 408.65 o -19 20 1 57.83 168.53 435.19 o -17 20 1 1938.88 2003.60 439.61 o -15 20 1 8.90 -4.63 357.26 o -13 20 1 1048.90 795.14 513.23 o -11 20 1 1501.64 1685.04 388.66 o -9 20 1 12798.41 13510.64 553.93 o -7 20 1 1198.91 1298.49 385.74 o -5 20 1 243.09 204.50 300.19 o -3 20 1 2743.05 2822.63 316.56 o -1 20 1 72.79 10.62 262.61 o 1 20 1 819.26 1211.41 195.47 o 3 20 1 6324.97 5666.54 254.59 o 5 20 1 10808.38 10770.56 228.41 o 7 20 1 5365.95 5013.33 177.39 o 9 20 1 604.36 663.30 222.94 o 11 20 1 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