#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217434.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_2217434_Fobs loop_ _publ_author_name 'Konstantinov, Alex' 'McCrindle, Robert' 'Arsenault, Gilles' 'Lough, Alan J.' _publ_section_title ; 4,5,6,7-Tetrabromo-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)indane ; _journal_coeditor_code BV2087 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o439 _journal_volume 64 _journal_year 2008 _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 110.407 _cell_angle_gamma 90.000 _cell_length_a 20.2603 _cell_length_b 7.3862 _cell_length_c 15.2233 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file bv2087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k07230a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 777.90 _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 3 0 0 2123.81 1587.39 82.77 o 4 0 0 42814.10 33682.95 904.03 o 5 0 0 15919.32 12392.46 1016.59 o 6 0 0 4846.54 3741.88 160.73 o 7 0 0 605127.44 424369.38 15274.32 o 8 0 0 1192.16 988.82 130.59 o 9 0 0 11202.10 9926.50 332.19 o 10 0 0 516.76 238.76 135.21 o 11 0 0 32804.24 32139.26 1618.53 o 12 0 0 24.13 -19.09 107.74 o 13 0 0 8904.95 8030.66 582.17 o 14 0 0 114898.34 120455.69 3802.58 o 15 0 0 788.92 855.31 219.55 o 16 0 0 3212.68 2994.24 236.41 o 17 0 0 5536.58 6064.15 492.17 o 18 0 0 2352.46 2808.36 399.56 o 19 0 0 3066.62 3178.79 388.11 o 20 0 0 3650.42 4170.40 450.55 o 21 0 0 6004.14 7312.77 609.74 o 22 0 0 58.07 -127.98 235.16 o 23 0 0 1189.14 1965.54 379.79 o 24 0 0 3828.56 5548.05 653.45 o 1 1 0 28695.29 24976.23 1180.58 o 2 1 0 62.32 88.84 27.43 o 3 1 0 2426.12 2214.62 146.44 o 4 1 0 450.84 386.44 35.16 o 5 1 0 2791.36 2410.88 80.91 o 6 1 0 43168.78 35721.41 978.46 o 7 1 0 569.69 509.90 54.25 o 8 1 0 22440.25 19224.03 688.60 o 9 1 0 5256.49 4926.16 196.74 o 10 1 0 59.16 135.93 72.73 o 11 1 0 2255.61 2142.25 138.83 o 12 1 0 697.12 701.44 93.16 o 13 1 0 9344.65 9237.01 272.81 o 14 1 0 458.60 381.85 98.30 o 15 1 0 11920.11 12309.45 361.63 o 16 1 0 10941.46 11222.30 412.97 o 17 1 0 497.12 574.24 195.25 o 18 1 0 2594.79 2913.16 237.81 o 19 1 0 12.97 -150.50 179.85 o 20 1 0 1.02 -31.84 157.32 o 21 1 0 853.02 1266.98 222.66 o 22 1 0 5093.87 6755.45 477.65 o 23 1 0 5689.84 6911.61 516.72 o 24 1 0 329.16 535.81 213.17 o 0 2 0 67840.23 58090.18 2027.81 o 1 2 0 4045.31 3623.17 96.97 o 2 2 0 14031.45 12326.97 665.21 o 3 2 0 11563.54 10280.65 559.98 o 4 2 0 37.30 96.95 26.66 o 5 2 0 10677.61 9740.62 390.02 o 6 2 0 928.06 756.68 49.72 o 7 2 0 71663.69 63054.27 1522.78 o 8 2 0 1166.72 1046.78 69.40 o 9 2 0 12294.96 10495.63 253.15 o 10 2 0 18650.22 16005.92 514.47 o 11 2 0 7143.55 6289.86 195.34 o 12 2 0 2457.79 2375.52 183.23 o 13 2 0 835.36 763.60 93.52 o 14 2 0 8989.90 9018.55 393.38 o 15 2 0 632.82 629.21 98.86 o 16 2 0 15345.58 14762.77 831.88 o 17 2 0 5997.72 5992.91 390.03 o 18 2 0 7873.54 8491.82 618.50 o 19 2 0 2.03 47.26 373.55 o 20 2 0 1143.03 1262.36 227.87 o 21 2 0 804.88 984.57 209.32 o 22 2 0 1648.99 1768.42 465.63 o 23 2 0 1861.54 2119.16 270.19 o 24 2 0 1317.08 1237.12 247.64 o 1 3 0 17976.18 16582.26 381.79 o 2 3 0 40346.22 37163.64 983.48 o 3 3 0 1196.17 1324.24 69.47 o 4 3 0 5681.87 5148.42 195.52 o 5 3 0 4276.53 3671.90 259.97 o 6 3 0 29204.35 26085.37 802.74 o 7 3 0 15645.48 14809.38 716.05 o 8 3 0 2786.85 2578.32 81.67 o 9 3 0 65498.34 59419.03 1312.50 o 10 3 0 11626.53 10698.17 250.19 o 11 3 0 13740.77 12663.09 273.16 o 12 3 0 4.16 18.92 60.02 o 13 3 0 16628.87 15350.74 723.31 o 14 3 0 15221.39 14547.86 735.31 o 15 3 0 48.81 -23.95 81.51 o 16 3 0 32540.11 32880.55 1314.70 o 17 3 0 3393.26 3071.43 186.96 o 18 3 0 6308.17 6416.78 395.14 o 19 3 0 95.82 -20.10 133.46 o 20 3 0 6356.93 7114.86 398.03 o 21 3 0 3666.78 3990.51 593.10 o 22 3 0 30.25 -173.50 173.50 o 23 3 0 5302.09 6679.10 782.47 o 0 4 0 6405.68 6213.06 190.99 o 1 4 0 20940.71 20744.88 356.15 o 2 4 0 14899.08 14185.07 333.64 o 3 4 0 429.68 375.19 59.37 o 4 4 0 2343.18 2113.74 149.76 o 5 4 0 7269.40 6482.53 217.98 o 6 4 0 20817.30 19034.24 558.09 o 7 4 0 2254.53 2047.92 116.33 o 8 4 0 3075.91 2617.75 272.74 o 9 4 0 15411.13 14276.16 356.66 o 10 4 0 10.16 8.64 41.10 o 11 4 0 2132.97 2274.95 152.32 o 12 4 0 258.08 270.79 51.33 o 13 4 0 12384.42 11392.04 351.97 o 14 4 0 2145.25 1850.38 97.89 o 15 4 0 1.91 74.51 66.92 o 16 4 0 9824.54 9286.17 332.02 o 17 4 0 635.91 602.55 106.15 o 18 4 0 917.88 706.48 115.13 o 19 4 0 280.63 156.11 173.16 o 20 4 0 3912.16 4862.35 625.35 o 21 4 0 621.72 1139.37 398.52 o 22 4 0 249.89 506.73 360.02 o 1 5 0 7082.37 7210.27 232.82 o 2 5 0 123.37 113.75 41.96 o 3 5 0 3536.00 3186.54 136.05 o 4 5 0 2816.09 2498.17 188.24 o 5 5 0 3581.32 3624.27 142.93 o 6 5 0 5964.74 5702.38 200.08 o 7 5 0 197.53 166.84 93.15 o 8 5 0 4776.30 4207.41 184.08 o 9 5 0 956.91 719.78 116.33 o 10 5 0 681.58 464.75 114.34 o 11 5 0 2243.90 2122.79 169.88 o 12 5 0 3098.51 3014.53 542.63 o 13 5 0 654.54 733.47 196.66 o 14 5 0 401.06 225.01 239.84 o 15 5 0 128.18 258.18 214.09 o 16 5 0 1656.75 2155.95 269.65 o 17 5 0 28.30 -166.55 207.58 o 18 5 0 2088.23 2165.19 261.22 o 19 5 0 594.53 689.86 325.68 o 20 5 0 501.59 346.49 365.22 o 0 6 0 2433.35 2349.07 121.34 o 1 6 0 6166.24 6740.64 157.20 o 2 6 0 8530.65 9083.27 223.06 o 3 6 0 14716.75 15404.80 392.26 o 4 6 0 8089.79 8684.97 264.89 o 5 6 0 7987.95 7651.50 507.31 o 6 6 0 9543.09 9011.89 351.33 o 7 6 0 10.36 -22.73 114.38 o 8 6 0 1446.85 1180.78 150.00 o 9 6 0 1827.93 1522.76 238.28 o 10 6 0 11604.58 11808.12 509.92 o 11 6 0 464.04 487.43 254.41 o 12 6 0 2171.61 2021.21 246.33 o 13 6 0 1116.97 1324.28 322.04 o 14 6 0 28.20 -50.06 182.07 o 15 6 0 328.43 219.66 197.17 o 16 6 0 191.42 126.42 185.14 o 17 6 0 4859.81 4891.02 1175.27 o 18 6 0 534.59 -222.82 246.82 o 19 6 0 75.60 288.87 208.49 o 1 7 0 1096.39 1149.62 83.94 o 2 7 0 1849.57 1740.46 90.01 o 3 7 0 3017.32 2862.34 158.78 o 4 7 0 18.53 -0.03 107.21 o 5 7 0 2651.57 2514.15 317.88 o 6 7 0 3595.47 4024.07 288.48 o 7 7 0 277.65 262.13 153.58 o 8 7 0 1462.57 1099.77 206.19 o 9 7 0 3363.25 2943.52 285.07 o 10 7 0 4084.51 3727.64 683.62 o 11 7 0 271.21 448.14 230.49 o 12 7 0 1171.33 476.62 247.22 o 13 7 0 7250.45 7227.68 639.40 o 14 7 0 2.44 -172.64 204.44 o 15 7 0 2142.46 2112.93 321.50 o 16 7 0 1799.00 2186.57 324.64 o 0 8 0 3366.03 3358.80 504.65 o 1 8 0 422.45 601.10 331.41 o 2 8 0 103.32 128.33 188.72 o 3 8 0 839.27 991.54 141.27 o 4 8 0 16.36 -57.57 143.59 o 5 8 0 1539.53 1249.59 185.70 o 6 8 0 9.52 350.74 201.85 o 7 8 0 1216.16 1154.78 200.91 o 8 8 0 115.45 121.01 394.88 o 9 8 0 4.33 159.35 194.18 o 10 8 0 2642.13 2741.80 306.62 o 11 8 0 16.92 -201.91 201.91 o 12 8 0 4103.52 3962.54 379.63 o 13 8 0 30.82 270.44 286.14 o 1 9 0 48.15 48.15 272.63 o 2 9 0 340.64 403.72 355.86 o 3 9 0 2.33 -163.36 317.36 o 4 9 0 18.48 278.86 326.72 o 5 9 0 1313.38 1600.32 536.91 o 6 9 0 1688.05 1510.84 411.01 o 7 9 0 4.02 -324.64 324.64 o 8 9 0 165.50 446.38 370.43 o -24 1 1 1903.78 2378.56 305.91 o -23 1 1 2765.96 3052.84 308.89 o -22 1 1 12.93 138.65 176.02 o -21 1 1 984.92 816.35 426.61 o -20 1 1 515.78 908.91 244.52 o -19 1 1 3984.62 3928.01 397.48 o -18 1 1 4945.16 5457.78 335.29 o -17 1 1 6579.64 6736.82 305.22 o -16 1 1 28136.33 30325.76 1012.21 o -15 1 1 27.74 58.67 87.24 o -14 1 1 5379.29 5472.09 196.63 o -13 1 1 2144.33 2133.33 122.21 o -12 1 1 24359.91 22887.13 512.48 o -11 1 1 24545.52 22263.65 499.50 o -10 1 1 10537.61 9259.49 235.38 o -9 1 1 16283.75 13277.68 317.91 o -8 1 1 5.65 18.97 47.62 o -7 1 1 10502.64 9500.13 312.90 o -6 1 1 4.66 166.56 45.12 o -5 1 1 17307.05 14650.18 451.61 o -4 1 1 31464.08 27903.46 779.87 o -3 1 1 4683.06 4691.85 120.15 o -2 1 1 13132.13 13623.13 571.76 o -1 1 1 4725.52 5027.65 219.54 o 0 1 1 30768.01 30983.77 448.01 o 1 1 1 205.56 271.31 17.04 o 2 1 1 95.85 150.12 26.56 o 3 1 1 47858.37 45005.66 1014.40 o 4 1 1 6822.78 6227.10 221.26 o 5 1 1 130.17 161.29 34.22 o 6 1 1 9265.69 8244.15 205.83 o 7 1 1 993.36 685.05 98.67 o 8 1 1 4016.66 3558.27 118.93 o 9 1 1 7949.80 6985.42 244.05 o 10 1 1 21559.80 19894.41 1015.95 o 11 1 1 9507.10 8721.88 430.36 o 12 1 1 928.75 755.77 97.39 o 13 1 1 2507.67 2636.48 243.90 o 14 1 1 8043.95 7816.00 343.14 o 15 1 1 172.05 101.75 115.39 o 16 1 1 1627.60 1847.80 169.82 o 17 1 1 493.70 577.37 184.17 o 18 1 1 2221.79 2315.04 236.18 o 19 1 1 64.89 -153.37 153.37 o 20 1 1 407.44 631.90 222.17 o 21 1 1 105.57 -55.81 261.17 o 22 1 1 774.77 429.21 216.31 o 23 1 1 2204.76 2605.49 274.11 o 24 1 1 816.00 1212.41 265.44 o -24 2 1 3657.94 4579.90 1007.74 o -23 2 1 3680.37 5532.03 422.72 o -22 2 1 3777.36 4149.44 353.67 o -21 2 1 843.04 883.64 218.48 o -20 2 1 230.95 220.12 231.00 o -19 2 1 287.19 185.48 156.54 o -18 2 1 1944.76 2056.20 211.80 o -17 2 1 26008.47 28046.80 889.73 o -16 2 1 6012.43 6096.79 265.96 o -15 2 1 1738.69 1766.28 183.82 o -14 2 1 1514.84 1585.64 167.46 o -13 2 1 133.65 130.51 76.12 o -12 2 1 0.97 20.12 89.56 o -11 2 1 6563.92 5990.26 236.54 o -10 2 1 128572.55 110666.17 2226.06 o -9 2 1 3642.11 3267.09 124.46 o -8 2 1 45.11 70.53 44.57 o -7 2 1 3886.67 3839.62 204.58 o -6 2 1 10898.67 9741.34 521.74 o -5 2 1 1629.33 1462.69 100.59 o -4 2 1 9804.58 9431.73 457.15 o -3 2 1 185698.81 157738.28 6356.86 o -2 2 1 222.47 280.84 26.20 o -1 2 1 697.92 710.86 31.38 o 0 2 1 569.58 585.10 28.37 o 1 2 1 8271.13 8043.34 188.49 o 2 2 1 3529.50 3359.14 108.36 o 3 2 1 6160.90 6032.51 260.74 o 4 2 1 99526.86 92969.32 2907.07 o 5 2 1 3300.84 2971.69 123.31 o 6 2 1 1504.85 1542.48 65.49 o 7 2 1 53.04 46.22 38.54 o 8 2 1 1268.71 1171.94 78.94 o 9 2 1 184.54 241.66 70.31 o 10 2 1 7538.67 7034.71 203.92 o 11 2 1 8738.09 7756.15 362.42 o 12 2 1 1916.13 1695.55 97.68 o 13 2 1 3875.52 3551.69 238.42 o 14 2 1 0.54 136.56 84.48 o 15 2 1 10732.66 10018.19 490.06 o 16 2 1 36.21 80.72 143.28 o 17 2 1 3331.73 3089.03 292.03 o 18 2 1 1.04 -96.17 146.08 o 19 2 1 144.71 -40.78 148.27 o 20 2 1 4326.31 4337.71 372.51 o 21 2 1 26.07 -170.23 176.16 o 22 2 1 7222.78 7802.65 557.18 o 23 2 1 64.54 -81.54 299.67 o -23 3 1 1785.34 2034.07 589.45 o -22 3 1 1144.27 1236.34 254.93 o -21 3 1 178.40 557.70 224.92 o -20 3 1 2675.47 3204.03 266.40 o -19 3 1 1015.96 1283.15 185.88 o -18 3 1 14064.21 15399.84 704.75 o -17 3 1 62.04 -12.51 88.00 o -16 3 1 4935.90 4797.48 240.00 o -15 3 1 220.66 124.65 67.73 o -14 3 1 27.92 30.64 76.67 o -13 3 1 17826.33 16492.74 362.53 o -12 3 1 4526.81 3927.51 145.62 o -11 3 1 32794.93 28999.33 682.38 o -10 3 1 945.45 903.67 89.43 o -9 3 1 4384.92 4177.11 167.45 o -8 3 1 6284.06 6043.26 272.07 o -7 3 1 568.95 659.08 33.67 o -6 3 1 23618.64 19839.08 1289.66 o -5 3 1 14429.21 12419.51 741.43 o -4 3 1 39349.07 33469.56 1598.85 o -3 3 1 1357.65 1318.30 59.71 o -2 3 1 239.65 292.71 40.43 o -1 3 1 55758.09 51393.42 1545.86 o 0 3 1 2263.34 2132.72 61.78 o 1 3 1 6734.45 6333.89 239.14 o 2 3 1 7829.75 7545.23 236.32 o 3 3 1 11438.47 10801.70 426.08 o 4 3 1 1956.12 1999.11 106.33 o 5 3 1 188.96 316.42 68.96 o 6 3 1 76505.91 70394.12 2607.53 o 7 3 1 6501.81 6579.94 269.34 o 8 3 1 31.78 48.00 41.32 o 9 3 1 704.18 762.87 56.33 o 10 3 1 10.32 73.28 54.33 o 11 3 1 354.85 349.23 56.03 o 12 3 1 525.27 516.32 59.00 o 13 3 1 41181.97 38110.15 1316.67 o 14 3 1 2504.32 2333.77 133.67 o 15 3 1 123.48 166.49 65.98 o 16 3 1 1212.11 1175.34 95.85 o 17 3 1 2094.11 1786.37 150.79 o 18 3 1 2550.42 2431.10 201.53 o 19 3 1 363.48 300.45 115.63 o 20 3 1 8289.60 9383.53 848.54 o 21 3 1 486.72 715.56 325.16 o 22 3 1 24.10 -0.65 186.77 o -22 4 1 966.31 1398.46 409.96 o -21 4 1 1759.75 2514.94 422.45 o -20 4 1 3809.54 4206.82 524.42 o -19 4 1 4332.05 4167.66 332.45 o -18 4 1 861.03 783.30 130.39 o -17 4 1 4476.85 4078.52 241.56 o -16 4 1 1996.94 1746.37 129.35 o -15 4 1 1432.81 1780.90 234.82 o -14 4 1 866.13 884.89 156.61 o -13 4 1 8525.55 8044.51 409.11 o -12 4 1 1945.20 1933.29 126.46 o -11 4 1 9276.07 9268.63 472.36 o -10 4 1 2678.65 2724.39 198.04 o -9 4 1 1010.87 797.85 183.75 o -8 4 1 4478.03 3959.51 248.03 o -7 4 1 27288.91 24803.22 926.20 o -6 4 1 9126.71 8093.94 235.91 o -5 4 1 712.87 543.07 144.61 o -4 4 1 19231.98 16921.16 704.82 o -3 4 1 440.20 533.55 52.48 o -2 4 1 1913.25 1839.18 93.31 o -1 4 1 3377.51 3140.25 146.62 o 0 4 1 70336.40 65192.96 2146.85 o 1 4 1 4212.53 4124.03 191.25 o 2 4 1 259.82 242.07 27.18 o 3 4 1 10869.34 11093.98 505.86 o 4 4 1 1568.43 1425.54 111.33 o 5 4 1 11791.17 10385.84 244.29 o 6 4 1 17.44 -55.77 68.20 o 7 4 1 36324.17 32054.43 687.02 o 8 4 1 194.26 274.09 57.84 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14114.57 14294.26 468.72 o -1 5 1 66534.33 66471.02 1442.01 o 0 5 1 1782.70 1619.06 65.83 o 1 5 1 318.71 316.26 53.28 o 2 5 1 11.49 45.90 35.38 o 3 5 1 6845.15 6244.14 312.84 o 4 5 1 9951.92 9168.57 729.50 o 5 5 1 15698.17 14218.16 417.61 o 6 5 1 99982.38 95024.48 3441.52 o 7 5 1 10067.53 8537.48 266.71 o 8 5 1 5557.07 4512.70 227.23 o 9 5 1 805.08 795.10 124.81 o 10 5 1 415.36 341.98 123.86 o 11 5 1 4155.42 3794.46 223.66 o 12 5 1 6198.68 6034.32 327.15 o 13 5 1 43193.44 47437.99 2490.99 o 14 5 1 3416.74 2979.01 181.62 o 15 5 1 1508.25 1495.67 221.26 o 16 5 1 1779.79 1788.28 691.43 o 17 5 1 258.42 283.29 198.31 o 18 5 1 102.10 115.68 229.92 o 19 5 1 1904.61 3059.13 479.68 o 20 5 1 9882.51 11843.20 1116.48 o -19 6 1 795.71 783.42 239.45 o -18 6 1 41.41 236.55 349.09 o -17 6 1 36.21 -82.76 187.42 o -16 6 1 1332.25 1536.57 276.26 o -15 6 1 1077.87 1044.44 221.04 o -14 6 1 1835.86 1773.49 251.93 o -13 6 1 2907.76 2698.86 284.65 o -12 6 1 1060.08 946.55 316.84 o -11 6 1 1729.09 1812.39 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