#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224621.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_2224621_Fobs loop_ _publ_author_name 'Briggs, Jonathan B.' 'Jazdzyk, Mika\"el D.' 'Miller, Glen P.' _publ_section_title ; 2,3-Bis(bromomethyl)-1,4-diphenylbenzene ; _journal_coeditor_code FL2275 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o12 _journal_volume 66 _journal_year 2010 _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 102.393 _cell_angle_gamma 90.000 _cell_length_a 8.8589 _cell_length_b 11.5859 _cell_length_c 16.6553 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8388 _[local]_cod_data_source_file fl2275Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan_0m_P21_c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.82 _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 1 0 0 14306.84 -0.84 0.84 o 2 0 0 13719.87 13655.63 241.23 o 3 0 0 3988.81 3822.65 69.64 o 4 0 0 18623.94 18074.46 319.53 o 5 0 0 13318.83 13551.16 300.20 o 6 0 0 750.68 787.57 25.27 o 7 0 0 9159.58 9100.11 234.31 o 8 0 0 231.55 222.07 22.81 o 9 0 0 630.12 575.64 55.58 o 10 0 0 8.68 16.42 45.06 o 1 1 0 3941.32 3515.51 188.21 o 2 1 0 3924.67 3967.43 50.48 o 3 1 0 2688.96 2684.09 35.24 o 4 1 0 4841.91 5350.91 73.27 o 5 1 0 428.22 484.03 12.65 o 6 1 0 201.46 206.99 10.50 o 7 1 0 767.75 787.72 24.47 o 8 1 0 74.58 63.61 14.37 o 9 1 0 264.38 273.40 24.77 o 10 1 0 26.38 -30.28 34.99 o 0 2 0 9200.20 8399.69 166.00 o 1 2 0 1924.03 1940.32 32.01 o 2 2 0 2710.85 2876.38 37.09 o 3 2 0 1173.20 1053.49 15.61 o 4 2 0 4196.88 4333.13 73.14 o 5 2 0 1542.95 1770.28 32.20 o 6 2 0 1615.77 1693.45 32.25 o 7 2 0 3105.62 3026.08 60.77 o 8 2 0 562.33 543.96 31.84 o 9 2 0 94.65 61.10 22.92 o 10 2 0 406.69 319.42 41.24 o 1 3 0 157.22 160.61 10.14 o 2 3 0 863.90 867.26 14.11 o 3 3 0 4499.97 5015.51 83.81 o 4 3 0 604.60 601.06 13.79 o 5 3 0 1261.17 1385.56 34.73 o 6 3 0 61.92 68.72 8.49 o 7 3 0 1069.69 1101.29 38.47 o 8 3 0 1121.09 1199.42 40.96 o 9 3 0 450.67 384.65 27.23 o 10 3 0 1.23 -10.11 34.54 o 0 4 0 1085.90 1233.69 38.38 o 1 4 0 1201.32 1372.85 19.99 o 2 4 0 1864.25 1979.21 28.96 o 3 4 0 625.02 658.29 14.86 o 4 4 0 425.08 481.39 13.35 o 5 4 0 1498.69 1495.13 28.57 o 6 4 0 3341.77 3351.16 57.48 o 7 4 0 1334.78 1346.42 51.65 o 8 4 0 21.33 -8.46 19.48 o 9 4 0 557.55 555.82 30.81 o 1 5 0 5638.05 5418.63 77.29 o 2 5 0 12406.82 11914.33 244.73 o 3 5 0 4341.68 4326.55 79.29 o 4 5 0 107.47 121.29 8.28 o 5 5 0 3001.50 3124.78 53.65 o 6 5 0 2285.51 2457.56 79.20 o 7 5 0 223.14 197.99 20.22 o 8 5 0 53.36 64.20 22.43 o 9 5 0 282.18 284.42 26.72 o 0 6 0 564.63 505.10 21.74 o 1 6 0 250.16 231.51 6.28 o 2 6 0 47.71 48.38 6.34 o 3 6 0 435.91 380.15 28.51 o 4 6 0 664.83 657.64 17.69 o 5 6 0 57.40 65.20 8.66 o 6 6 0 21.53 35.56 16.07 o 7 6 0 243.15 236.77 21.85 o 8 6 0 224.07 200.12 23.93 o 9 6 0 0.28 -31.16 31.16 o 1 7 0 4655.60 4699.46 106.61 o 2 7 0 15116.01 14535.21 245.17 o 3 7 0 1755.77 1818.03 30.29 o 4 7 0 216.87 237.26 11.47 o 5 7 0 4111.29 3967.35 76.15 o 6 7 0 1244.08 1262.52 40.44 o 7 7 0 18.82 27.16 28.24 o 8 7 0 51.43 2.48 29.24 o 0 8 0 1690.80 1650.70 76.22 o 1 8 0 1554.92 1522.28 50.61 o 2 8 0 531.00 543.84 29.13 o 3 8 0 947.43 935.37 20.31 o 4 8 0 1265.02 1209.45 25.10 o 5 8 0 1577.15 1469.64 29.58 o 6 8 0 818.02 804.50 33.94 o 7 8 0 38.95 3.81 28.72 o 8 8 0 431.57 405.42 35.72 o 1 9 0 90.27 87.18 21.25 o 2 9 0 470.01 462.46 29.20 o 3 9 0 193.48 222.54 11.99 o 4 9 0 2411.54 2250.29 40.05 o 5 9 0 370.23 360.47 16.60 o 6 9 0 94.75 85.42 18.66 o 7 9 0 291.68 304.28 23.17 o 0 10 0 799.94 758.40 54.74 o 1 10 0 366.88 362.96 37.69 o 2 10 0 46.66 50.86 23.30 o 3 10 0 128.25 119.33 22.77 o 4 10 0 11.60 11.01 10.56 o 5 10 0 42.40 32.21 18.21 o 6 10 0 23.84 14.75 19.85 o 7 10 0 355.77 371.94 38.25 o 1 11 0 1.27 11.29 23.47 o 2 11 0 147.21 122.56 26.20 o 3 11 0 101.41 117.87 54.53 o 4 11 0 130.95 112.01 42.95 o 5 11 0 54.79 -41.27 41.27 o 6 11 0 7.97 -11.03 69.90 o 0 12 0 1617.96 1600.17 87.17 o 1 12 0 1097.01 996.99 46.78 o 2 12 0 1.54 39.25 45.90 o 3 12 0 556.23 489.88 33.99 o 4 12 0 704.83 649.75 60.22 o 5 12 0 169.25 124.22 49.69 o 1 13 0 254.96 269.71 31.83 o 2 13 0 602.90 614.88 41.04 o 3 13 0 488.77 406.36 56.85 o -10 1 1 1556.09 1595.23 89.69 o -9 1 1 2319.79 2269.62 92.18 o -8 1 1 747.20 702.32 24.87 o -7 1 1 5823.31 5983.98 122.98 o -6 1 1 6147.53 6278.56 102.52 o -5 1 1 11368.46 11941.51 177.24 o -4 1 1 3157.20 3369.74 47.14 o -3 1 1 43112.77 36494.94 588.16 o -2 1 1 18389.82 16831.84 237.25 o -1 1 1 438.68 484.00 18.11 o 0 1 1 4100.67 0.31 0.68 o 1 1 1 5978.67 5720.44 81.59 o 2 1 1 32875.53 27665.53 343.91 o 3 1 1 2331.28 2632.10 34.69 o 4 1 1 5883.56 6346.24 86.42 o 5 1 1 129.06 111.26 8.94 o 6 1 1 54.72 52.75 8.83 o 7 1 1 116.99 134.12 13.57 o 8 1 1 224.39 214.56 16.35 o 9 1 1 12.33 -8.66 26.25 o 10 1 1 404.56 399.42 40.79 o -10 2 1 344.53 350.46 40.64 o -9 2 1 373.36 343.39 26.21 o -8 2 1 93.57 76.26 19.41 o -7 2 1 62.07 80.35 17.75 o -6 2 1 170.40 175.62 9.19 o -5 2 1 1997.89 2189.70 38.47 o -4 2 1 5919.82 6351.51 86.53 o -3 2 1 1293.60 1192.37 17.21 o -2 2 1 230.87 220.60 4.99 o -1 2 1 16.18 17.78 3.49 o 0 2 1 4019.25 3921.48 47.04 o 1 2 1 12337.08 11303.44 137.45 o 2 2 1 12954.54 12865.76 160.60 o 3 2 1 202.30 212.54 6.05 o 4 2 1 287.58 238.97 8.25 o 5 2 1 5530.13 5624.14 91.72 o 6 2 1 6934.20 7126.57 115.94 o 7 2 1 210.18 216.30 14.85 o 8 2 1 286.40 270.33 22.10 o 9 2 1 1175.93 1204.26 59.93 o 10 2 1 285.22 272.30 37.03 o -10 3 1 317.96 213.90 38.84 o -9 3 1 690.49 644.15 33.06 o -8 3 1 242.92 198.93 21.72 o -7 3 1 17.89 25.94 11.35 o -6 3 1 156.43 165.78 9.53 o -5 3 1 31.21 28.68 5.82 o -4 3 1 715.85 1026.02 20.75 o -3 3 1 148.48 132.81 4.76 o -2 3 1 71.05 99.72 4.30 o -1 3 1 8308.99 7842.20 141.29 o 0 3 1 8496.30 7830.52 93.46 o 1 3 1 4477.43 4588.34 60.38 o 2 3 1 293.25 286.59 7.57 o 3 3 1 5027.19 4860.33 66.29 o 4 3 1 14297.45 14255.19 206.34 o 5 3 1 3996.49 4244.81 64.41 o 6 3 1 194.18 183.07 10.36 o 7 3 1 3031.19 3055.86 61.66 o 8 3 1 2862.04 2813.53 70.51 o 9 3 1 196.43 168.69 24.19 o -9 4 1 42.31 9.49 25.07 o -8 4 1 358.57 362.57 24.81 o -7 4 1 159.04 155.34 18.73 o -6 4 1 223.75 213.28 19.31 o -5 4 1 1351.98 1399.84 27.97 o -4 4 1 4715.15 5011.12 81.81 o -3 4 1 767.25 840.28 22.61 o -2 4 1 5120.57 5407.92 87.44 o -1 4 1 5103.09 5190.24 76.75 o 0 4 1 1629.66 1804.47 27.08 o 1 4 1 296.22 303.47 11.61 o 2 4 1 879.06 943.65 14.20 o 3 4 1 1824.12 1955.70 34.16 o 4 4 1 210.79 203.61 7.60 o 5 4 1 2873.10 3100.24 48.37 o 6 4 1 810.87 831.87 20.91 o 7 4 1 157.20 172.51 29.25 o 8 4 1 172.72 153.82 22.22 o 9 4 1 880.82 863.10 39.72 o -9 5 1 64.33 68.16 35.15 o -8 5 1 42.84 45.73 20.66 o -7 5 1 23.05 40.51 18.76 o -6 5 1 0.19 11.84 15.35 o -5 5 1 131.14 138.09 10.87 o -4 5 1 625.46 668.40 15.87 o -3 5 1 235.89 231.81 9.31 o -2 5 1 279.53 301.44 17.26 o -1 5 1 419.15 365.99 7.56 o 0 5 1 2933.55 3056.81 61.97 o 1 5 1 886.82 925.55 16.20 o 2 5 1 1564.51 1647.20 28.37 o 3 5 1 4938.11 5018.83 97.42 o 4 5 1 3592.88 3486.69 58.84 o 5 5 1 676.66 706.73 18.30 o 6 5 1 488.47 499.41 19.95 o 7 5 1 2428.88 2367.19 60.45 o 8 5 1 1633.06 1532.71 49.03 o 9 5 1 164.14 147.13 33.69 o -9 6 1 1162.61 1237.14 55.60 o -8 6 1 1261.86 1325.53 45.06 o -7 6 1 1219.41 1172.97 40.14 o -6 6 1 195.24 217.51 20.00 o -5 6 1 6050.25 5978.68 97.77 o -4 6 1 11097.55 10980.54 191.64 o -3 6 1 2604.23 2413.27 42.25 o -2 6 1 1539.08 1586.15 42.24 o -1 6 1 5093.09 4692.44 60.90 o 0 6 1 19569.54 17939.05 306.58 o 1 6 1 3981.38 4282.56 74.25 o 2 6 1 1550.50 1682.63 29.52 o 3 6 1 3566.04 3642.77 53.64 o 4 6 1 1669.42 1640.90 31.55 o 5 6 1 58.65 61.59 9.66 o 6 6 1 10.28 14.40 13.14 o 7 6 1 100.42 90.87 19.93 o 8 6 1 62.94 16.15 28.89 o 9 6 1 408.65 313.19 34.57 o -8 7 1 235.42 209.63 24.53 o -7 7 1 507.51 495.02 27.79 o -6 7 1 696.09 664.44 31.11 o -5 7 1 138.12 130.30 12.34 o -4 7 1 749.98 775.72 21.10 o -3 7 1 1413.05 1360.28 43.70 o -2 7 1 2456.84 2319.49 48.28 o -1 7 1 1463.42 1390.94 35.12 o 0 7 1 0.74 15.57 14.72 o 1 7 1 661.35 666.96 24.01 o 2 7 1 2542.37 2681.58 59.69 o 3 7 1 1440.43 1452.19 27.12 o 4 7 1 403.43 429.27 17.63 o 5 7 1 77.58 72.46 13.39 o 6 7 1 208.32 219.50 20.05 o 7 7 1 110.26 92.34 27.50 o 8 7 1 12.54 -29.96 29.96 o -8 8 1 877.90 786.27 48.53 o -7 8 1 1329.69 1244.55 44.48 o -6 8 1 193.84 182.03 32.98 o -5 8 1 2875.87 2940.75 66.25 o -4 8 1 1178.31 1141.03 48.44 o -3 8 1 38.80 41.28 9.24 o -2 8 1 1728.74 1847.54 36.04 o -1 8 1 2778.13 2779.28 125.49 o 0 8 1 583.38 548.81 56.64 o 1 8 1 1645.57 1624.38 36.02 o 2 8 1 3062.39 2999.02 57.56 o 3 8 1 26.89 35.66 8.31 o 4 8 1 32.40 21.27 9.71 o 5 8 1 414.90 383.28 16.34 o 6 8 1 796.07 773.68 29.98 o 7 8 1 22.39 0.34 19.39 o 8 8 1 59.28 25.74 22.10 o -7 9 1 626.59 527.66 40.21 o -6 9 1 334.47 387.46 18.98 o -5 9 1 398.29 383.78 17.32 o -4 9 1 59.86 66.92 11.66 o -3 9 1 98.57 101.46 16.47 o -2 9 1 3338.30 3252.98 80.39 o -1 9 1 1104.48 1129.69 62.32 o 0 9 1 3.82 -1.90 18.40 o 1 9 1 18.60 0.64 19.80 o 2 9 1 15.35 16.42 9.23 o 3 9 1 2979.12 2972.21 55.83 o 4 9 1 993.51 998.14 33.06 o 5 9 1 437.26 456.19 23.04 o 6 9 1 26.79 1.60 22.61 o 7 9 1 86.43 111.04 22.60 o -7 10 1 20.12 -7.92 65.69 o -6 10 1 202.77 118.38 31.23 o -5 10 1 136.99 137.60 18.11 o -4 10 1 127.85 120.52 15.21 o -3 10 1 360.72 337.30 49.06 o -2 10 1 15.62 28.66 21.74 o -1 10 1 14.42 15.96 35.79 o 0 10 1 661.24 638.36 75.17 o 1 10 1 1218.61 1209.86 48.03 o 2 10 1 2369.59 2376.97 57.50 o 3 10 1 1542.13 1432.46 37.99 o 4 10 1 163.96 176.96 15.79 o 5 10 1 1348.29 1375.17 39.17 o 6 10 1 1525.27 1500.27 42.45 o -6 11 1 84.33 64.30 34.54 o -5 11 1 595.52 545.80 40.04 o -4 11 1 80.58 31.36 40.64 o -3 11 1 738.58 674.82 47.79 o -2 11 1 1104.45 1025.94 46.44 o -1 11 1 429.37 453.30 41.69 o 0 11 1 86.63 59.36 25.17 o 1 11 1 328.60 330.03 43.79 o 2 11 1 1932.76 1858.59 64.00 o 3 11 1 10.95 10.17 25.27 o 4 11 1 15.15 32.71 29.06 o 5 11 1 10.85 -44.22 44.22 o 6 11 1 11.93 -42.11 42.11 o -5 12 1 122.51 112.01 48.85 o -4 12 1 98.18 36.21 45.90 o -3 12 1 31.58 20.79 33.48 o -2 12 1 78.46 104.47 50.74 o -1 12 1 171.58 207.97 30.54 o 0 12 1 44.79 63.15 28.94 o 1 12 1 122.79 145.84 30.65 o 2 12 1 129.63 126.76 30.09 o 3 12 1 293.96 328.06 48.01 o 4 12 1 3.87 -41.27 41.27 o -3 13 1 686.37 629.54 66.53 o -2 13 1 615.51 616.29 84.01 o -1 13 1 237.76 273.60 31.59 o 0 13 1 0.83 41.58 31.40 o 1 13 1 307.25 281.64 53.48 o 2 13 1 108.37 75.08 38.74 o 3 13 1 39.73 23.58 50.95 o -10 0 2 654.34 611.85 69.06 o -9 0 2 7387.64 7849.26 304.45 o -8 0 2 1755.19 1687.33 56.32 o -7 0 2 560.54 596.28 23.26 o -6 0 2 7749.40 8206.51 170.98 o -5 0 2 12018.69 11901.46 244.60 o -4 0 2 5519.93 5545.55 125.58 o -3 0 2 10617.33 10864.22 193.01 o -2 0 2 7928.81 8254.48 169.77 o -1 0 2 83.95 82.56 14.04 o 0 0 2 28.22 4.47 2.63 o 1 0 2 13908.10 13132.80 199.33 o 2 0 2 10465.89 10549.82 186.38 o 3 0 2 90.44 113.92 9.06 o 4 0 2 36.72 29.61 7.07 o 5 0 2 2799.63 3147.78 85.33 o 6 0 2 35.43 44.88 15.34 o 7 0 2 2352.60 2367.81 70.55 o 8 0 2 375.38 380.10 29.48 o 9 0 2 204.22 235.39 45.90 o 10 0 2 109.16 69.48 48.01 o -10 1 2 4.24 -34.18 34.18 o -9 1 2 30.45 18.80 32.55 o -8 1 2 435.04 422.31 24.19 o -7 1 2 753.59 730.06 22.44 o -6 1 2 517.21 470.08 14.22 o -5 1 2 1517.99 1567.09 26.33 o -4 1 2 289.33 312.00 14.66 o -3 1 2 551.37 614.10 17.20 o -2 1 2 27468.13 24411.63 326.77 o -1 1 2 1347.35 1367.53 19.31 o 0 1 2 6524.89 6029.19 88.81 o 1 1 2 15020.68 13917.58 140.24 o 2 1 2 5193.08 5365.35 67.75 o 3 1 2 4849.31 5017.73 64.04 o 4 1 2 3706.67 4046.63 56.26 o 5 1 2 31.63 37.71 7.42 o 6 1 2 7.00 -3.98 10.81 o 7 1 2 712.85 736.00 24.57 o 8 1 2 747.48 720.37 26.57 o 9 1 2 251.77 210.05 26.22 o -10 2 2 160.47 135.85 36.92 o -9 2 2 687.61 641.87 32.34 o -8 2 2 808.79 809.60 34.02 o -7 2 2 9.30 0.45 10.88 o -6 2 2 2611.81 2682.87 53.43 o -5 2 2 5333.76 5735.54 105.17 o -4 2 2 466.36 539.95 16.85 o -3 2 2 3500.56 3588.71 54.53 o -2 2 2 17559.97 16757.53 269.09 o -1 2 2 17608.97 15111.76 358.47 o 0 2 2 4204.14 4215.11 43.84 o 1 2 2 8468.66 8277.81 94.47 o 2 2 2 9344.67 9509.18 123.45 o 3 2 2 1.54 5.70 3.95 o 4 2 2 5273.66 5698.50 84.24 o 5 2 2 5767.47 6002.66 97.70 o 6 2 2 310.33 308.63 14.77 o 7 2 2 1499.11 1523.62 36.94 o 8 2 2 1257.83 1263.61 58.47 o 9 2 2 844.64 849.63 37.21 o -10 3 2 57.31 54.11 34.54 o -9 3 2 5.62 -27.54 27.54 o -8 3 2 33.98 17.39 20.48 o -7 3 2 218.35 216.57 19.24 o -6 3 2 333.67 317.23 19.53 o -5 3 2 920.55 854.47 42.89 o -4 3 2 2694.22 2955.87 57.10 o -3 3 2 450.36 570.70 15.31 o -2 3 2 6569.58 6743.90 99.05 o -1 3 2 24731.70 20173.18 394.58 o 0 3 2 15432.00 13540.55 172.19 o 1 3 2 40.06 36.50 2.56 o 2 3 2 6539.58 6636.38 85.68 o 3 3 2 13214.76 12909.33 186.58 o 4 3 2 7019.56 7305.53 107.23 o 5 3 2 58.65 66.50 7.56 o 6 3 2 1289.77 1334.40 27.63 o 7 3 2 645.03 655.83 25.76 o 8 3 2 186.26 179.20 23.47 o 9 3 2 63.11 26.84 23.41 o -10 4 2 44.39 -18.75 34.70 o -9 4 2 46.83 -16.56 22.18 o -8 4 2 70.09 57.99 20.47 o -7 4 2 977.83 972.51 34.84 o -6 4 2 869.82 799.52 29.78 o -5 4 2 75.34 84.70 13.43 o -4 4 2 2427.84 2233.15 52.51 o -3 4 2 14073.39 13494.53 219.06 o -2 4 2 12651.52 12081.78 227.11 o -1 4 2 54.51 80.41 5.62 o 0 4 2 12963.21 11763.19 139.81 o 1 4 2 24944.32 21457.41 269.14 o 2 4 2 12784.51 12168.75 170.17 o 3 4 2 1839.61 2144.99 32.59 o 4 4 2 4567.46 4520.91 67.71 o 5 4 2 9097.56 9114.24 133.78 o 6 4 2 2369.95 2353.07 42.95 o 7 4 2 21.57 9.04 14.70 o 8 4 2 440.85 465.27 27.13 o 9 4 2 597.07 605.41 38.34 o -9 5 2 317.11 294.68 27.14 o -8 5 2 424.70 439.96 45.08 o -7 5 2 4949.56 4832.64 108.91 o -6 5 2 2261.65 2172.65 55.67 o -5 5 2 23.48 29.57 13.43 o -4 5 2 981.19 1051.43 23.25 o -3 5 2 3369.96 3316.61 55.38 o -2 5 2 6314.72 6295.41 113.63 o -1 5 2 98.53 137.87 11.26 o 0 5 2 6920.62 7527.39 98.77 o 1 5 2 32.14 35.85 3.51 o 2 5 2 25.85 38.27 5.05 o 3 5 2 3.77 4.37 5.99 o 4 5 2 11.76 22.69 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