#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211812.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_2211812_Fobs loop_ _publ_author_name 'Grossie, David A.' 'van den Eynden, Matthew' 'Postel, David' 'Feld, William A.' _publ_section_title ; 1,4-Bis(4-bromophenyl)-2,3-diphenylbenzene ; _journal_coeditor_code FL2059 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o284 _journal_page_last o286 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.580 _cell_angle_gamma 90.000 _cell_length_a 10.4922 _cell_length_b 9.9679 _cell_length_c 22.4589 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.6991 _cod_data_source_file fl2059Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06dg003m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.02 _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+1/2, z+1/2' '-x, -y, -z' '-x-1/2, 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 4376.72 4709.20 60.00 o 4 0 0 11140.75 11726.83 145.81 o 6 0 0 799.68 913.29 23.08 o 8 0 0 478.71 468.89 21.23 o 10 0 0 602.27 589.75 26.37 o 12 0 0 5790.19 5628.83 101.40 o 14 0 0 80.48 108.28 10.10 o 1 1 0 536.53 577.17 7.77 o 2 1 0 42.35 39.97 2.82 o 3 1 0 1581.13 1733.00 19.50 o 4 1 0 9791.71 10472.13 93.22 o 5 1 0 8036.56 8367.91 77.81 o 6 1 0 183.08 243.28 9.71 o 7 1 0 5645.61 5622.38 58.88 o 8 1 0 8061.19 8382.69 83.85 o 9 1 0 80.17 62.59 9.60 o 10 1 0 368.69 358.40 15.52 o 11 1 0 3620.32 3534.87 52.83 o 12 1 0 438.84 419.39 22.92 o 13 1 0 329.97 310.40 50.14 o 0 2 0 38.08 33.60 6.77 o 1 2 0 4924.30 5492.11 70.42 o 2 2 0 36.58 34.91 3.86 o 3 2 0 20609.74 22231.16 198.37 o 4 2 0 614.86 550.71 10.95 o 5 2 0 1238.17 1195.80 18.18 o 6 2 0 63.32 65.93 6.83 o 7 2 0 8885.60 8904.07 86.44 o 8 2 0 78.01 67.36 9.08 o 9 2 0 3353.65 3257.26 74.93 o 10 2 0 910.50 930.67 29.67 o 11 2 0 361.23 371.64 19.73 o 12 2 0 825.07 874.32 40.80 o 13 2 0 906.12 752.59 75.73 o 14 2 0 493.30 455.94 52.57 o 1 3 0 5526.65 5827.90 72.61 o 2 3 0 3490.92 3919.38 43.11 o 3 3 0 2271.74 2335.83 26.43 o 4 3 0 10099.60 10426.08 94.89 o 5 3 0 5.99 6.61 5.88 o 6 3 0 51.04 100.15 7.48 o 7 3 0 838.70 825.33 17.96 o 8 3 0 11224.59 11313.87 116.11 o 9 3 0 2091.61 1992.87 40.55 o 10 3 0 344.91 342.63 21.13 o 11 3 0 185.37 214.58 20.20 o 12 3 0 1262.71 1342.39 56.38 o 13 3 0 721.50 698.46 52.25 o 14 3 0 243.90 463.08 52.92 o 0 4 0 11440.41 11989.63 151.47 o 1 4 0 9540.04 9898.96 90.23 o 2 4 0 6293.26 6665.82 70.06 o 3 4 0 14794.89 16338.86 156.76 o 4 4 0 530.89 416.01 13.30 o 5 4 0 3229.85 3483.86 43.79 o 6 4 0 269.69 288.93 10.14 o 7 4 0 2520.47 2584.93 41.45 o 8 4 0 7.67 15.76 12.41 o 9 4 0 1973.97 2030.32 41.08 o 10 4 0 1995.86 1935.52 52.74 o 11 4 0 569.30 609.96 34.98 o 12 4 0 1419.58 1443.01 76.28 o 13 4 0 584.18 586.61 61.74 o 14 4 0 385.61 366.28 57.97 o 1 5 0 8962.27 9405.15 87.88 o 2 5 0 10397.00 11352.36 114.29 o 3 5 0 204.63 229.91 11.74 o 4 5 0 1534.89 1626.91 27.68 o 5 5 0 4795.16 4986.22 60.15 o 6 5 0 12892.15 13152.94 134.90 o 7 5 0 85.98 119.68 13.39 o 8 5 0 42.87 27.87 13.57 o 9 5 0 189.46 173.43 17.51 o 10 5 0 2182.75 2104.07 50.48 o 11 5 0 2888.96 2839.21 63.28 o 12 5 0 196.72 264.97 42.06 o 13 5 0 66.68 77.92 29.97 o 0 6 0 3114.41 3207.08 54.12 o 1 6 0 2301.11 2181.64 30.64 o 2 6 0 5353.64 5571.01 65.02 o 3 6 0 1222.67 1230.06 24.80 o 4 6 0 416.86 398.57 16.44 o 5 6 0 2478.27 2417.99 38.28 o 6 6 0 426.47 437.51 24.11 o 7 6 0 1392.22 1350.76 48.67 o 8 6 0 1024.02 972.91 30.65 o 9 6 0 419.40 427.16 24.72 o 10 6 0 864.81 828.02 38.78 o 11 6 0 739.77 681.92 38.68 o 12 6 0 43.27 57.86 29.19 o 13 6 0 160.67 287.39 51.24 o 1 7 0 1278.96 1226.40 21.70 o 2 7 0 987.99 1042.94 24.19 o 3 7 0 1225.04 1179.81 26.37 o 4 7 0 390.93 395.75 17.87 o 5 7 0 623.55 560.79 20.54 o 6 7 0 2717.78 2432.98 79.48 o 7 7 0 703.32 663.57 27.10 o 8 7 0 208.51 207.16 20.23 o 9 7 0 3956.34 3722.09 60.30 o 10 7 0 782.35 746.94 40.85 o 11 7 0 31.14 64.89 21.78 o 12 7 0 7.27 -9.18 26.22 o 0 8 0 129.51 129.55 22.41 o 1 8 0 123.00 149.03 11.69 o 2 8 0 13763.22 13272.01 384.01 o 3 8 0 246.50 239.82 16.03 o 4 8 0 11.67 8.99 10.24 o 5 8 0 165.62 167.89 13.38 o 6 8 0 2608.69 2304.95 46.87 o 7 8 0 21.90 22.01 16.36 o 8 8 0 65.79 54.35 17.31 o 9 8 0 67.34 52.50 18.31 o 10 8 0 1724.19 1622.64 55.44 o 11 8 0 45.23 139.71 32.07 o 12 8 0 0.39 10.61 12.72 o 1 9 0 18.46 24.54 13.63 o 2 9 0 200.45 238.80 14.17 o 3 9 0 1896.88 1781.20 36.48 o 4 9 0 1302.01 1214.25 31.72 o 5 9 0 2759.74 2509.30 50.29 o 6 9 0 2504.24 2356.62 50.23 o 7 9 0 1249.31 1223.05 37.09 o 8 9 0 3.53 -4.49 15.87 o 9 9 0 1738.34 1633.89 57.88 o 10 9 0 841.53 861.92 44.19 o 11 9 0 4.31 -2.09 44.57 o 0 10 0 16.52 22.53 22.46 o 1 10 0 5427.69 5281.04 79.73 o 2 10 0 249.42 241.42 21.80 o 3 10 0 236.61 246.89 20.48 o 4 10 0 1.77 2.41 17.64 o 5 10 0 775.33 809.39 34.45 o 6 10 0 618.44 623.70 30.41 o 7 10 0 1448.04 1374.42 41.22 o 8 10 0 365.90 331.34 25.10 o 9 10 0 159.30 227.25 47.37 o 10 10 0 222.10 318.11 67.80 o 1 11 0 886.95 821.88 48.87 o 2 11 0 334.85 341.97 24.96 o 3 11 0 181.60 159.05 24.81 o 4 11 0 464.75 365.32 32.77 o 5 11 0 15.03 21.28 21.56 o 6 11 0 1889.13 1746.65 57.77 o 7 11 0 5.38 10.83 21.76 o 8 11 0 3.18 23.94 26.14 o 9 11 0 175.18 224.19 16.65 o 0 12 0 198.46 219.06 31.95 o 1 12 0 857.70 847.02 34.73 o 2 12 0 381.65 428.72 25.34 o 3 12 0 17.24 20.14 22.02 o 4 12 0 77.83 50.60 24.16 o 5 12 0 13.75 -1.01 21.93 o 6 12 0 35.84 45.67 24.01 o 7 12 0 59.41 67.42 27.97 o 8 12 0 166.02 302.48 64.85 o 1 13 0 490.86 426.09 23.66 o 2 13 0 87.24 73.87 21.38 o 3 13 0 152.60 201.32 26.96 o 4 13 0 611.93 643.82 40.94 o 5 13 0 26.41 44.44 22.63 o 6 13 0 22.24 98.28 31.77 o 0 14 0 756.29 746.15 44.22 o 1 14 0 72.33 50.16 36.05 o 2 14 0 32.03 84.62 14.32 o -13 0 1 6433.80 6393.25 228.75 o -11 0 1 1125.94 1087.41 38.67 o -9 0 1 656.96 685.41 26.12 o -7 0 1 9804.97 10135.00 135.73 o -5 0 1 3334.32 3244.07 49.64 o -3 0 1 8155.59 8980.96 123.28 o -1 0 1 5679.45 6629.31 154.59 o 1 0 1 356.37 302.48 26.57 o 3 0 1 16455.13 16964.60 204.49 o 5 0 1 22413.97 24397.99 294.63 o 7 0 1 16.96 18.94 9.62 o 9 0 1 3993.30 3753.27 117.60 o 11 0 1 6660.44 6486.80 105.36 o 13 0 1 2.24 39.17 19.85 o -14 1 1 714.29 781.49 65.46 o -13 1 1 469.69 565.41 47.79 o -12 1 1 238.23 239.00 20.16 o -11 1 1 900.45 949.39 24.91 o -10 1 1 34.65 76.94 9.86 o -9 1 1 3074.33 3018.95 40.54 o -8 1 1 3125.71 3135.35 39.69 o -7 1 1 330.96 319.96 11.63 o -6 1 1 18472.77 19922.89 174.10 o -5 1 1 9143.93 9943.11 90.76 o -4 1 1 9.09 21.77 6.07 o -3 1 1 225.63 214.51 6.03 o -2 1 1 6597.57 6994.55 61.62 o -1 1 1 11.32 10.33 1.52 o 0 1 1 1031.71 1096.69 13.09 o 1 1 1 5242.86 5789.90 60.21 o 2 1 1 16139.39 18103.91 153.21 o 3 1 1 4309.08 4460.72 42.35 o 4 1 1 875.35 924.84 13.91 o 5 1 1 21581.23 24694.84 211.10 o 6 1 1 2957.84 2760.76 32.96 o 7 1 1 2074.95 2000.09 28.07 o 8 1 1 299.73 265.22 12.78 o 9 1 1 87.93 90.40 10.55 o 10 1 1 6752.20 6647.17 73.87 o 11 1 1 33.80 39.09 12.31 o 12 1 1 35.31 134.04 26.56 o 13 1 1 205.06 299.64 55.80 o 14 1 1 929.38 1024.51 76.95 o -14 2 1 1309.16 1410.99 97.49 o -13 2 1 673.45 707.18 48.29 o -12 2 1 10.68 8.69 16.24 o -11 2 1 1019.68 1008.80 25.82 o -10 2 1 7167.94 7135.90 86.68 o -9 2 1 869.00 868.65 20.24 o -8 2 1 1128.87 1083.48 21.45 o -7 2 1 1649.20 1588.18 24.80 o -6 2 1 8377.24 8844.65 83.98 o -5 2 1 208.10 200.45 8.08 o -4 2 1 1482.50 1565.69 23.07 o -3 2 1 6604.35 7336.72 60.89 o -2 2 1 9044.44 9999.89 113.43 o -1 2 1 49090.18 53136.21 759.25 o 0 2 1 3263.05 3578.58 66.42 o 1 2 1 13359.50 14634.90 140.24 o 2 2 1 56744.66 58456.93 510.94 o 3 2 1 6505.52 7042.47 64.45 o 4 2 1 113.45 118.34 6.52 o 5 2 1 5340.28 5749.99 57.08 o 6 2 1 8605.91 8333.36 82.44 o 7 2 1 25.39 16.19 6.77 o 8 2 1 564.90 552.63 19.62 o 9 2 1 21.78 34.17 8.90 o 10 2 1 961.45 925.42 27.18 o 11 2 1 222.20 284.64 19.13 o 12 2 1 43.36 39.48 25.58 o 13 2 1 60.97 143.22 88.09 o 14 2 1 1280.64 1272.94 92.62 o -14 3 1 146.05 227.88 35.86 o -13 3 1 5.02 1.04 27.06 o -12 3 1 1009.91 1052.18 68.32 o -11 3 1 868.15 765.98 26.98 o -10 3 1 720.39 701.26 26.34 o -9 3 1 3287.26 3347.65 57.16 o -8 3 1 415.23 404.86 16.16 o -7 3 1 673.11 699.36 16.69 o -6 3 1 1450.32 1575.64 23.76 o -5 3 1 8289.94 8375.10 108.50 o -4 3 1 3779.50 3730.42 54.93 o -3 3 1 19124.55 21356.17 183.46 o -2 3 1 7123.42 7652.90 85.33 o -1 3 1 9396.60 10191.56 90.86 o 0 3 1 2220.51 2304.15 32.08 o 1 3 1 829.30 1049.10 14.33 o 2 3 1 5820.77 6470.91 60.41 o 3 3 1 19267.25 21073.60 180.90 o 4 3 1 2028.81 2327.91 27.78 o 5 3 1 283.40 292.88 9.65 o 6 3 1 709.18 715.06 15.62 o 7 3 1 7278.56 7397.90 75.14 o 8 3 1 961.76 939.63 20.54 o 9 3 1 1479.21 1507.28 32.56 o 10 3 1 3021.42 2937.04 51.30 o 11 3 1 335.95 348.72 29.02 o 12 3 1 2591.38 2761.89 84.07 o 13 3 1 1689.45 1708.47 58.68 o 14 3 1 55.37 126.56 33.25 o -14 4 1 532.99 561.96 68.59 o -13 4 1 881.51 764.45 64.17 o -12 4 1 1716.38 1606.44 69.25 o -11 4 1 4.22 11.79 15.55 o -10 4 1 2139.53 2131.40 52.42 o -9 4 1 19.47 19.47 13.49 o -8 4 1 253.75 226.37 18.54 o -7 4 1 3191.70 3098.77 73.34 o -6 4 1 1052.61 1131.48 20.01 o -5 4 1 7136.55 7336.39 99.33 o -4 4 1 44.21 51.14 7.23 o -3 4 1 2612.07 2289.99 31.20 o -2 4 1 849.15 830.13 16.28 o -1 4 1 20381.84 22114.26 190.40 o 0 4 1 659.95 519.90 10.86 o 1 4 1 6630.43 6968.44 66.09 o 2 4 1 5838.86 6035.77 64.48 o 3 4 1 4387.46 4901.12 55.20 o 4 4 1 8186.95 8628.11 95.63 o 5 4 1 3769.00 4001.82 50.14 o 6 4 1 3298.34 3272.17 39.57 o 7 4 1 503.26 581.51 15.48 o 8 4 1 297.02 297.64 15.50 o 9 4 1 1351.22 1316.43 33.23 o 10 4 1 2.49 -0.29 14.04 o 11 4 1 505.33 578.39 33.76 o 12 4 1 507.28 533.67 85.16 o 13 4 1 855.62 983.96 104.63 o 14 4 1 345.65 383.17 57.97 o -14 5 1 1012.52 1123.92 86.00 o -13 5 1 551.64 555.21 29.64 o -12 5 1 45.26 17.93 27.43 o -11 5 1 1420.50 1436.01 39.72 o -10 5 1 40.64 41.82 14.98 o -9 5 1 5.28 11.97 13.91 o -8 5 1 291.54 296.83 20.05 o -7 5 1 5969.16 5613.70 68.21 o -6 5 1 2533.39 2533.00 38.41 o -5 5 1 11.86 18.17 8.00 o -4 5 1 1186.04 1326.85 24.51 o -3 5 1 1209.77 1110.24 23.89 o -2 5 1 1541.54 1298.27 23.21 o -1 5 1 4763.33 4955.72 51.12 o 0 5 1 1742.31 1822.68 24.56 o 1 5 1 1688.14 1832.61 24.56 o 2 5 1 990.09 929.08 19.39 o 3 5 1 2536.55 2453.86 34.90 o 4 5 1 509.67 522.66 16.20 o 5 5 1 4600.89 4339.92 54.34 o 6 5 1 423.18 464.01 16.94 o 7 5 1 140.23 126.97 11.76 o 8 5 1 950.02 906.49 27.53 o 9 5 1 3097.78 3016.79 53.08 o 10 5 1 2030.14 2039.82 56.57 o 11 5 1 1003.54 986.49 42.91 o 12 5 1 77.06 93.21 18.54 o 13 5 1 3.53 53.62 39.69 o -13 6 1 595.12 705.25 37.14 o -12 6 1 1618.20 1648.66 55.73 o -11 6 1 414.67 418.67 37.01 o -10 6 1 110.50 119.31 19.02 o -9 6 1 624.49 583.09 26.72 o -8 6 1 5873.83 5821.97 76.94 o -7 6 1 24.24 10.42 12.70 o -6 6 1 5258.26 5256.07 65.64 o -5 6 1 5.55 1.78 7.92 o -4 6 1 17.49 11.76 7.55 o -3 6 1 1954.66 1996.05 32.55 o -2 6 1 34.47 40.76 8.37 o -1 6 1 365.51 336.14 16.94 o 0 6 1 4131.46 4010.97 49.88 o 1 6 1 3385.84 3282.29 43.00 o 2 6 1 66.45 50.46 8.80 o 3 6 1 3245.40 3197.02 44.34 o 4 6 1 9894.69 10116.62 107.96 o 5 6 1 5082.07 5003.84 101.01 o 6 6 1 2466.27 2414.51 39.22 o 7 6 1 552.02 548.40 19.38 o 8 6 1 1241.80 1124.52 31.79 o 9 6 1 50.36 49.04 16.26 o 10 6 1 183.35 206.44 26.52 o 11 6 1 1.25 24.48 22.79 o 12 6 1 768.81 780.34 62.76 o 13 6 1 226.55 339.98 42.92 o -13 7 1 438.58 409.45 41.07 o -12 7 1 47.31 47.43 29.10 o -11 7 1 30.45 47.50 20.08 o -10 7 1 529.65 476.77 27.61 o -9 7 1 760.47 707.72 30.35 o -8 7 1 974.34 1018.27 32.58 o -7 7 1 1502.28 1409.26 35.92 o -6 7 1 1870.97 1853.63 39.60 o -5 7 1 1804.34 1732.48 33.16 o -4 7 1 10960.24 10725.88 115.46 o -3 7 1 485.94 500.39 17.90 o -2 7 1 960.21 1070.14 24.36 o -1 7 1 767.51 808.32 22.69 o 0 7 1 3673.23 3616.16 43.78 o 1 7 1 969.25 888.74 18.24 o 2 7 1 469.87 469.39 17.88 o 3 7 1 1804.11 1776.08 32.51 o 4 7 1 1283.19 1240.79 27.38 o 5 7 1 2623.82 2563.97 60.56 o 6 7 1 447.54 454.64 19.05 o 7 7 1 382.39 331.69 22.62 o 8 7 1 3127.88 2972.74 54.79 o 9 7 1 451.69 435.26 42.76 o 10 7 1 107.04 123.23 26.12 o 11 7 1 95.38 108.34 24.46 o 12 7 1 2116.02 2037.85 63.84 o -12 8 1 10.21 41.08 43.35 o -11 8 1 1288.81 1418.27 53.87 o -10 8 1 184.91 196.35 27.52 o -9 8 1 1039.51 959.60 35.41 o -8 8 1 9.35 23.15 15.85 o -7 8 1 207.91 214.79 21.45 o -6 8 1 101.19 93.63 16.76 o -5 8 1 3604.26 3442.63 51.91 o -4 8 1 110.48 121.51 12.98 o -3 8 1 2178.96 2120.19 37.64 o -2 8 1 6.47 3.95 9.77 o -1 8 1 491.54 484.24 18.30 o 0 8 1 2097.29 1951.63 65.36 o 1 8 1 9713.83 9825.29 154.86 o 2 8 1 1072.26 1043.94 26.45 o 3 8 1 2736.89 2571.81 62.12 o 4 8 1 904.38 854.63 25.23 o 5 8 1 150.30 184.39 14.99 o 6 8 1 90.66 92.60 17.30 o 7 8 1 1463.32 1450.88 38.11 o 8 8 1 527.63 476.01 27.19 o 9 8 1 1121.74 1032.66 51.04 o 10 8 1 5.93 -10.50 19.35 o 11 8 1 797.23 849.72 43.68 o 12 8 1 182.52 287.28 47.77 o -11 9 1 657.52 756.29 60.27 o -10 9 1 44.87 48.07 19.41 o -9 9 1 5.72 5.96 15.77 o -8 9 1 639.02 587.03 30.15 o -7 9 1 3497.70 3315.37 61.75 o -6 9 1 17.72 19.64 15.89 o -5 9 1 365.89 340.34 23.86 o -4 9 1 3996.87 3820.02 57.03 o -3 9 1 625.12 603.25 22.71 o -2 9 1 53.39 44.98 14.49 o -1 9 1 709.51 700.98 27.03 o 0 9 1 2120.56 2071.31 43.17 o 1 9 1 262.78 247.06 21.22 o 2 9 1 883.03 901.59 25.20 o 3 9 1 793.36 740.15 24.99 o 4 9 1 546.26 472.45 21.56 o 5 9 1 49.33 82.38 9.28 o 6 9 1 159.28 154.26 19.94 o 7 9 1 71.77 68.27 17.75 o 8 9 1 990.43 946.70 42.63 o 9 9 1 227.40 266.61 30.00 o 10 9 1 167.77 160.27 26.79 o 11 9 1 14.70 30.07 26.46 o -10 10 1 5.79 56.26 23.50 o -9 10 1 23.90 37.69 12.28 o -8 10 1 1052.19 1072.44 38.10 o -7 10 1 21.46 34.37 20.50 o -6 10 1 168.79 184.71 25.25 o -5 10 1 13.17 26.53 14.98 o -4 10 1 369.08 396.09 21.56 o -3 10 1 123.64 126.39 16.19 o -2 10 1 110.50 108.78 17.21 o -1 10 1 925.95 865.66 31.59 o 0 10 1 1680.56 1631.22 40.57 o 1 10 1 76.01 55.78 16.66 o 2 10 1 7.67 26.73 15.15 o 3 10 1 649.64 632.44 28.43 o 4 10 1 5504.75 5454.21 75.00 o 5 10 1 497.05 467.27 26.13 o 6 10 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