#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201430.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_2201430_Fobs loop_ _publ_author_name 'Beltran, Lianne M. C.' 'Cui, Chunming' 'Leung, Dennis H.' 'Xu, Jide' 'Hollander, Frederick J.' _publ_section_title ; 1,3,5-Tris(p-bromophenyl)benzene ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o782 _journal_page_last o783 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _exptl_crystal_F_000 3168.00 _cod_data_source_file cv6114Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' grp202am in P2(1)2(1)2(1)test the mirror twin' _shelx_refln_list_code 4 _shelx_f_calc_maximum 746.26 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1736.19 1610.61 123.06 o 4 0 0 505.33 495.44 204.07 o 6 0 0 135478.59 133351.44 5577.97 o 8 0 0 6301.44 7262.72 753.02 o 10 0 0 310.17 738.16 793.09 o 12 0 0 12724.48 13228.63 1411.87 o 14 0 0 2915.21 2792.35 1210.65 o 16 0 0 1062.32 1036.34 1314.34 o 1 1 0 56.53 81.27 141.80 o 2 1 0 155.28 198.55 75.66 o 3 1 0 37811.65 37877.68 564.03 o 4 1 0 20632.30 20728.18 390.53 o 5 1 0 21532.50 22411.69 745.25 o 6 1 0 673.42 865.63 220.27 o 7 1 0 3615.46 3896.89 280.28 o 8 1 0 6415.80 6429.66 342.00 o 9 1 0 95366.78 93704.45 5905.98 o 10 1 0 562.06 619.37 604.79 o 11 1 0 503.40 402.07 743.21 o 12 1 0 5473.22 6085.44 838.81 o 13 1 0 2617.42 2425.12 786.96 o 14 1 0 336.23 356.87 797.45 o 15 1 0 256.73 368.49 877.45 o 16 1 0 542.45 792.59 986.55 o 0 2 0 77599.82 72577.04 4806.46 o 1 2 0 1321.16 1273.11 123.28 o 2 2 0 786.91 805.62 131.83 o 3 2 0 223932.03 219081.83 3304.46 o 4 2 0 2236.71 2324.14 157.71 o 5 2 0 493.01 587.85 192.94 o 6 2 0 86727.59 84475.35 2329.50 o 7 2 0 1805.00 2078.18 263.43 o 8 2 0 1695.97 1424.78 281.55 o 9 2 0 2450.92 2473.99 326.60 o 10 2 0 3.29 -102.47 591.31 o 11 2 0 7128.80 8041.34 832.67 o 12 2 0 15995.78 15923.76 1072.28 o 13 2 0 49.56 -836.12 733.41 o 14 2 0 152.98 543.38 809.85 o 15 2 0 10509.65 11804.43 1706.68 o 16 2 0 115.33 103.70 971.23 o 1 3 0 1692.12 1721.47 180.24 o 2 3 0 9417.33 9223.76 276.21 o 3 3 0 261852.64 260803.13 5372.74 o 4 3 0 4352.71 4480.65 203.18 o 5 3 0 196.60 70.65 176.38 o 6 3 0 871.71 965.16 227.86 o 7 3 0 1261.12 1175.06 256.87 o 8 3 0 29103.05 29590.96 1630.04 o 9 3 0 29665.82 28411.00 1024.62 o 10 3 0 1920.46 2009.41 639.69 o 11 3 0 214.78 226.84 685.71 o 12 3 0 23404.44 24607.86 1240.85 o 13 3 0 238.66 762.27 813.56 o 14 3 0 2138.81 1735.53 909.58 o 15 3 0 3250.74 3062.70 946.43 o 16 3 0 4669.98 4286.45 1129.20 o 0 4 0 153442.23 137574.44 6309.69 o 1 4 0 63.52 220.01 145.30 o 2 4 0 4857.51 5027.29 278.17 o 3 4 0 3208.57 3666.44 251.95 o 4 4 0 18233.71 18260.15 460.55 o 5 4 0 236.89 204.16 209.48 o 6 4 0 6939.89 7035.04 288.99 o 7 4 0 3.45 -102.99 259.62 o 8 4 0 128.21 151.22 288.82 o 9 4 0 15770.89 16188.93 751.25 o 10 4 0 12.41 -228.03 432.44 o 11 4 0 1467.23 1774.09 722.59 o 12 4 0 261.90 143.98 762.98 o 13 4 0 591.11 180.05 816.02 o 14 4 0 1158.36 1187.06 920.36 o 15 4 0 16194.09 17389.69 1935.36 o 16 4 0 15.69 231.32 1063.91 o 1 5 0 115.41 130.58 179.69 o 2 5 0 1087.42 1280.51 265.44 o 3 5 0 71415.55 71533.18 2001.80 o 4 5 0 1345.53 1386.07 262.15 o 5 5 0 18520.35 18013.51 422.46 o 6 5 0 138909.69 144692.83 2789.90 o 7 5 0 529.32 480.92 261.20 o 8 5 0 536.69 612.14 314.15 o 9 5 0 4210.71 4390.63 490.75 o 10 5 0 2252.24 1867.31 486.47 o 11 5 0 1508.30 1397.92 761.33 o 12 5 0 11637.22 12251.71 1736.11 o 13 5 0 1556.96 657.82 823.10 o 14 5 0 814.69 902.64 905.63 o 15 5 0 5070.15 5832.39 1110.37 o 16 5 0 805.20 1421.17 1118.28 o 0 6 0 379820.63 366871.63 9554.60 o 1 6 0 55.69 49.00 222.49 o 2 6 0 9243.83 9123.94 418.87 o 3 6 0 26823.04 26763.38 646.47 o 4 6 0 3545.13 3415.15 331.23 o 5 6 0 3132.28 3394.16 332.65 o 6 6 0 90302.38 88051.65 1353.48 o 7 6 0 9447.66 9281.34 373.32 o 8 6 0 4257.59 4212.85 344.07 o 9 6 0 20245.71 19601.38 756.55 o 10 6 0 779.12 505.97 502.76 o 11 6 0 1733.94 2910.76 805.70 o 12 6 0 5.61 -74.20 818.12 o 13 6 0 2358.53 2139.21 945.53 o 14 6 0 1439.68 980.18 987.58 o 15 6 0 8562.09 7014.99 1175.02 o 1 7 0 1471.29 1378.20 279.36 o 2 7 0 2384.56 2187.54 263.23 o 3 7 0 608.08 274.09 323.22 o 4 7 0 5090.44 5049.72 377.75 o 5 7 0 1529.47 1407.38 348.08 o 6 7 0 163746.25 164294.64 3855.04 o 7 7 0 333.43 301.02 304.68 o 8 7 0 3586.01 3127.91 356.28 o 9 7 0 20574.27 20259.23 664.02 o 10 7 0 513.29 209.08 532.61 o 11 7 0 3.08 -8.47 804.72 o 12 7 0 82.57 163.76 834.32 o 13 7 0 2214.93 1708.27 941.20 o 14 7 0 2137.46 1632.31 1032.98 o 15 7 0 49.34 800.68 1069.67 o 0 8 0 98935.07 94905.57 4328.81 o 1 8 0 2695.95 2380.19 332.36 o 2 8 0 20724.24 20050.39 789.66 o 3 8 0 336997.00 349146.13 11190.60 o 4 8 0 5015.63 5573.01 431.39 o 5 8 0 24.36 456.51 364.99 o 6 8 0 36947.30 35397.08 906.51 o 7 8 0 3047.86 3160.96 366.03 o 8 8 0 9383.66 10069.01 460.31 o 9 8 0 85.18 162.60 444.02 o 10 8 0 1318.83 1327.52 484.34 o 11 8 0 1358.51 1689.16 806.67 o 12 8 0 397.33 628.72 859.56 o 13 8 0 2046.72 2227.06 1004.74 o 14 8 0 35.77 25.91 1054.00 o 15 8 0 4415.11 4939.00 1210.09 o 1 9 0 14600.81 13752.71 740.28 o 2 9 0 2766.41 3138.77 373.75 o 3 9 0 21420.58 21553.09 1393.54 o 4 9 0 1421.45 1643.74 408.07 o 5 9 0 732.85 664.21 406.02 o 6 9 0 4698.17 4865.34 476.17 o 7 9 0 480.95 432.31 327.44 o 8 9 0 2515.68 2407.52 407.30 o 9 9 0 61422.59 59429.02 1234.70 o 10 9 0 1188.71 1224.99 510.83 o 11 9 0 1327.85 1586.28 868.14 o 12 9 0 2360.61 2004.31 955.38 o 13 9 0 1722.53 1264.18 1034.75 o 14 9 0 193.11 406.53 1083.86 o 15 9 0 6036.60 4913.52 1334.80 o 0 10 0 9090.84 8662.77 886.69 o 1 10 0 1665.39 1627.05 398.85 o 2 10 0 540.64 237.04 382.67 o 3 10 0 56176.77 50353.06 3557.07 o 4 10 0 11389.61 10310.38 682.89 o 5 10 0 4577.53 4140.94 492.91 o 6 10 0 38459.48 40221.33 1157.31 o 7 10 0 0.24 193.55 463.20 o 8 10 0 641.22 572.15 420.59 o 9 10 0 1532.97 1736.61 535.30 o 10 10 0 4507.95 3907.05 590.68 o 11 10 0 352.69 281.30 579.58 o 12 10 0 1748.77 1735.53 1011.79 o 13 10 0 2939.32 1938.07 1085.12 o 14 10 0 415.74 1760.52 1140.50 o 15 10 0 295.59 324.05 1231.81 o 1 11 0 39.24 -203.80 447.29 o 2 11 0 2528.59 2389.16 573.17 o 3 11 0 19017.15 19710.71 787.85 o 4 11 0 49.24 44.52 485.72 o 5 11 0 992.12 727.31 502.65 o 6 11 0 5.75 -79.30 487.27 o 7 11 0 88.28 24.13 505.35 o 8 11 0 263.76 779.10 565.44 o 9 11 0 33185.91 32041.28 989.25 o 10 11 0 11147.23 10999.20 734.21 o 11 11 0 4422.34 3412.46 661.94 o 12 11 0 12699.41 11651.08 1699.96 o 13 11 0 161.18 629.25 1390.57 o 14 11 0 2797.94 2668.82 1202.50 o 0 12 0 54837.95 57760.62 1739.97 o 1 12 0 3270.35 3602.22 539.33 o 2 12 0 10246.46 10522.20 735.61 o 3 12 0 1631.43 1642.40 561.87 o 4 12 0 1308.78 1615.40 546.26 o 5 12 0 1329.88 1476.97 548.98 o 6 12 0 2082.87 2120.84 577.07 o 7 12 0 2573.36 2494.06 592.12 o 8 12 0 1032.72 880.75 622.37 o 9 12 0 24404.37 23775.99 927.17 o 10 12 0 97.18 -468.07 616.52 o 11 12 0 536.59 1078.30 674.32 o 12 12 0 14211.69 13239.87 1344.09 o 13 12 0 544.41 90.07 1143.12 o 14 12 0 129.08 936.96 1251.30 o 1 13 0 7415.07 7262.41 616.03 o 2 13 0 12.92 380.97 570.68 o 3 13 0 10329.68 10369.11 765.76 o 4 13 0 1355.22 1547.79 592.05 o 5 13 0 63.94 331.52 551.44 o 6 13 0 2044.76 2119.48 618.17 o 7 13 0 0.10 -451.77 588.48 o 8 13 0 233.59 196.16 781.03 o 9 13 0 7012.32 6884.35 759.53 o 10 13 0 4071.40 3472.09 727.25 o 11 13 0 400.58 485.00 708.10 o 12 13 0 1337.25 2531.16 1461.19 o 13 13 0 2260.14 898.40 1219.81 o 0 14 0 3975.92 3906.61 835.52 o 1 14 0 7432.30 6920.14 637.37 o 2 14 0 18454.44 19185.34 918.19 o 3 14 0 28599.01 30125.06 1385.54 o 4 14 0 1566.60 1891.61 633.15 o 5 14 0 4038.99 3377.02 674.40 o 6 14 0 6835.38 6072.98 720.20 o 7 14 0 1734.53 1495.52 661.67 o 8 14 0 4948.14 5166.52 965.13 o 9 14 0 2662.93 2276.45 751.03 o 10 14 0 2394.97 2314.18 787.80 o 11 14 0 95.20 215.37 778.60 o 12 14 0 8052.00 6857.57 1736.39 o 13 14 0 123.02 844.69 1319.64 o 1 15 0 4617.14 4358.76 636.65 o 2 15 0 1469.29 1373.22 681.54 o 3 15 0 6898.96 7055.18 779.68 o 4 15 0 2561.86 2384.26 699.91 o 5 15 0 308.07 515.08 664.95 o 6 15 0 11505.75 11429.49 860.14 o 7 15 0 48.52 -500.84 672.74 o 8 15 0 1207.77 1088.57 959.02 o 9 15 0 5820.83 4248.83 862.60 o 10 15 0 1875.22 2046.73 854.90 o 11 15 0 1283.30 1585.83 868.75 o 12 15 0 2968.62 2654.47 1719.02 o 0 16 0 121.58 -196.67 868.91 o 1 16 0 5054.82 4956.48 666.92 o 2 16 0 1617.04 2028.45 699.27 o 3 16 0 28554.74 30081.98 3009.83 o 4 16 0 1945.94 1763.08 734.49 o 5 16 0 14429.62 13965.33 956.10 o 6 16 0 18.29 -324.50 721.16 o 7 16 0 249.09 185.00 1005.18 o 8 16 0 5347.56 4620.67 1121.66 o 9 16 0 4017.73 3030.98 940.47 o 10 16 0 10258.48 9933.78 1395.65 o 11 16 0 94.59 -40.64 1105.03 o 1 17 0 441.72 1195.63 822.82 o 2 17 0 570.46 913.72 808.57 o 3 17 0 1451.25 1337.30 806.40 o 4 17 0 26.91 -260.24 789.34 o 5 17 0 179.18 537.32 846.15 o 6 17 0 3524.84 4184.77 936.67 o 7 17 0 1434.68 1367.59 1373.76 o 8 17 0 866.11 1630.46 1405.70 o 9 17 0 675.99 1171.04 1137.92 o 10 17 0 1113.58 1417.27 1389.45 o 0 18 0 4427.98 4834.21 1273.99 o 1 18 0 13.55 626.67 856.64 o 2 18 0 769.32 1357.83 876.30 o 3 18 0 37665.06 37483.07 3835.42 o 4 18 0 1532.58 1821.58 865.57 o 5 18 0 846.01 811.88 881.60 o 6 18 0 1189.81 894.31 928.86 o 7 18 0 782.45 -1460.63 1473.52 o 8 18 0 1.98 399.63 1465.67 o 9 18 0 1286.38 1839.45 1536.86 o 1 19 0 117.25 887.04 940.37 o 2 19 0 8.04 -424.84 913.39 o 3 19 0 3335.65 2993.99 899.51 o 4 19 0 2192.03 1406.24 947.81 o 5 19 0 349.02 68.76 950.44 o 6 19 0 16996.87 16928.38 1269.77 o 7 19 0 3709.18 4412.16 1669.13 o 8 19 0 415.39 1270.63 1498.18 o 0 20 0 315.19 -670.34 1367.03 o 1 20 0 3490.14 3691.73 991.70 o 2 20 0 1544.18 1273.43 994.87 o 3 20 0 5059.36 4866.79 1043.18 o 4 20 0 26.09 -221.62 932.67 o 5 20 0 2098.64 2344.47 1032.07 o 6 20 0 195.80 614.22 1018.14 o 1 21 0 414.81 601.10 1076.84 o 2 21 0 2432.17 2325.32 1098.39 o 3 21 0 939.22 731.18 1041.91 o 4 21 0 3530.41 3130.88 1555.91 o 5 21 0 279.85 320.60 1437.65 o 2 22 0 4.32 236.53 1525.09 o 2 0 1 3331.54 3364.41 172.22 o 3 0 1 79013.47 77718.94 1862.70 o 4 0 1 6890.60 6798.82 216.59 o 5 0 1 231.25 219.36 170.98 o 6 0 1 739.96 912.72 212.90 o 7 0 1 7284.64 7450.32 315.68 o 8 0 1 25185.08 25201.94 930.26 o 9 0 1 12553.95 12756.56 561.25 o 10 0 1 42.01 306.92 408.78 o 11 0 1 1344.97 1958.99 668.17 o 12 0 1 591.96 597.61 708.14 o 13 0 1 991.86 1025.35 734.13 o 14 0 1 14064.75 14034.80 1141.95 o 15 0 1 14396.26 14505.98 1708.37 o 16 0 1 74.82 24.61 966.12 o -16 1 1 490.31 1344.34 975.25 o -15 1 1 1566.70 1301.01 916.95 o -14 1 1 38.54 -146.28 799.39 o -13 1 1 280.25 868.35 764.09 o -12 1 1 9251.80 9895.26 899.58 o -11 1 1 5964.54 7385.14 822.07 o -10 1 1 2138.35 2643.26 453.84 o -9 1 1 12903.67 14517.81 596.75 o -8 1 1 16936.15 17425.99 655.45 o -7 1 1 6534.28 6696.48 315.27 o -6 1 1 89102.11 87774.45 2799.00 o -5 1 1 102962.23 103768.60 1423.38 o -4 1 1 80199.08 82578.27 1851.88 o -3 1 1 33137.87 32076.03 1190.47 o -2 1 1 2052.51 2001.28 126.78 o -1 1 1 45.73 -39.30 71.01 o 1 1 1 47.17 88.00 106.49 o 2 1 1 2050.87 2004.04 139.54 o 3 1 1 33150.74 32490.57 493.14 o 4 1 1 80343.54 80590.05 2489.12 o 5 1 1 102914.28 103878.48 2232.35 o 6 1 1 89115.30 88852.59 2443.49 o 7 1 1 6530.31 6563.08 314.09 o 8 1 1 16954.54 17564.34 474.43 o 9 1 1 12921.87 13153.32 626.24 o 10 1 1 2133.37 1748.57 630.68 o 11 1 1 5971.09 6028.91 780.70 o 12 1 1 9257.13 9671.48 906.99 o 13 1 1 278.03 268.58 711.16 o 14 1 1 36.60 160.25 788.51 o 15 1 1 1569.32 2383.88 950.11 o 16 1 1 488.82 788.78 992.19 o -16 2 1 299.80 407.05 1014.30 o -15 2 1 12633.14 12578.46 1739.19 o -14 2 1 3865.83 4068.55 923.04 o -13 2 1 1325.35 1437.09 794.90 o -12 2 1 2600.19 2646.47 744.53 o -11 2 1 17707.44 19389.59 1072.84 o -10 2 1 558.03 367.58 430.35 o -9 2 1 2568.90 3021.65 431.88 o -8 2 1 12407.21 11747.74 606.85 o -7 2 1 4584.51 4256.98 320.42 o -6 2 1 4141.41 4450.95 258.83 o -5 2 1 2660.61 2804.26 222.98 o -4 2 1 13733.90 13511.54 439.69 o -3 2 1 18120.80 17019.36 357.10 o -2 2 1 2150.75 2224.60 113.71 o -1 2 1 3626.65 3271.56 160.51 o 0 2 1 787.97 849.89 211.68 o 1 2 1 3626.69 3510.40 143.14 o 2 2 1 2137.73 2079.81 186.48 o 3 2 1 18122.87 17690.45 475.10 o 4 2 1 13716.51 13541.22 259.59 o 5 2 1 2660.32 2573.72 175.40 o 6 2 1 4128.73 4303.14 264.28 o 7 2 1 4616.28 4144.94 289.45 o 8 2 1 12424.79 12119.97 700.83 o 9 2 1 2544.44 2437.98 328.65 o 10 2 1 556.59 612.18 596.86 o 11 2 1 17735.51 20103.70 1060.45 o 12 2 1 2607.35 3167.93 772.43 o 13 2 1 1329.92 1075.88 776.83 o 14 2 1 3866.53 3483.52 924.01 o 15 2 1 12616.69 13621.79 1201.21 o 16 2 1 299.69 425.58 991.08 o -16 3 1 2182.79 2927.38 1102.11 o -15 3 1 3230.24 2935.64 983.58 o -14 3 1 128.52 -67.75 820.76 o -13 3 1 1588.66 1156.41 830.66 o -12 3 1 21747.12 23262.93 1218.47 o -11 3 1 5188.06 6184.76 817.58 o -10 3 1 1169.33 863.19 445.00 o -9 3 1 11779.72 11932.01 752.80 o -8 3 1 70148.77 69680.86 3086.31 o -7 3 1 2722.86 3126.01 462.42 o -6 3 1 4752.37 4564.74 292.48 o -5 3 1 3299.95 3059.42 249.01 o -4 3 1 30302.99 30499.18 430.42 o -3 3 1 30903.01 31239.69 430.01 o -2 3 1 35230.94 32953.95 881.67 o -1 3 1 28860.17 26083.72 523.08 o 0 3 1 5.75 143.60 159.46 o 1 3 1 28835.50 26918.98 440.36 o 2 3 1 35223.07 35288.08 882.53 o 3 3 1 30906.46 32186.19 737.57 o 4 3 1 30225.81 29949.06 750.93 o 5 3 1 3300.20 3257.45 195.17 o 6 3 1 4738.30 4395.43 226.05 o 7 3 1 2732.08 3232.69 283.79 o 8 3 1 70158.14 69864.20 3543.56 o 9 3 1 11765.17 11559.80 680.45 o 10 3 1 1181.86 917.63 608.48 o 11 3 1 5209.40 6189.57 797.95 o 12 3 1 21782.10 21452.84 1183.73 o 13 3 1 1591.88 1862.07 816.18 o 14 3 1 130.64 361.36 856.72 o 15 3 1 3224.53 3339.33 1022.66 o 16 3 1 2180.55 2999.01 1105.86 o -16 4 1 399.73 1142.12 1063.47 o -15 4 1 1346.94 1933.10 994.56 o -14 4 1 1900.02 1953.52 907.85 o -13 4 1 564.82 99.55 829.31 o -12 4 1 12423.45 13314.82 1048.50 o -11 4 1 14543.94 15649.97 1036.99 o -10 4 1 3878.41 4409.44 517.53 o -9 4 1 580.43 542.64 420.94 o -8 4 1 2486.67 1996.49 311.85 o -7 4 1 10152.44 9834.05 482.26 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