#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217623.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_2217623_Fobs loop_ _publ_author_name 'Polson, Matthew I. J.' 'Steel, Peter J.' _publ_section_title ; 3,3'-Dibromo-5,5'-di-tert-butyl-2,2'-dimethoxybiphenyl ; _journal_coeditor_code PV2045 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o532 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.104 _cell_angle_gamma 90.000 _cell_length_a 14.6612 _cell_length_b 13.4082 _cell_length_c 22.4890 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file pv2045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 524.39 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 154834.03 142345.77 8680.49 o 4 0 0 31581.39 29096.79 785.70 o 6 0 0 49424.36 51318.94 1678.55 o 8 0 0 13612.71 14248.98 536.29 o 10 0 0 195.93 136.78 199.98 o 12 0 0 2720.29 2059.64 276.02 o 14 0 0 4981.73 5239.43 368.20 o 16 0 0 2558.72 2234.65 486.22 o 1 1 0 154.76 -9.17 9.17 o 3 1 0 621.29 1134.30 63.47 o 5 1 0 16323.47 15670.37 394.79 o 7 1 0 3756.21 4282.02 169.51 o 9 1 0 5364.23 5912.40 245.48 o 11 1 0 4188.33 4515.33 219.04 o 13 1 0 3575.63 3052.34 214.39 o 15 1 0 115.01 556.64 241.63 o 17 1 0 704.97 413.53 338.30 o 0 2 0 108679.73 109292.70 2324.58 o 2 2 0 96307.78 105673.83 1697.62 o 4 2 0 17057.46 19191.27 415.07 o 6 2 0 20736.69 20405.59 531.12 o 8 2 0 1131.74 917.43 120.85 o 10 2 0 7734.33 8712.22 391.94 o 12 2 0 1690.21 2492.39 319.06 o 14 2 0 684.66 687.27 196.30 o 16 2 0 138.91 274.96 387.69 o 1 3 0 26307.54 30793.23 525.42 o 3 3 0 1698.65 2701.73 95.39 o 5 3 0 104.91 561.15 79.84 o 7 3 0 74.99 351.66 106.91 o 9 3 0 620.79 840.75 139.16 o 11 3 0 3417.86 3628.47 276.18 o 13 3 0 1271.68 1544.82 194.02 o 15 3 0 221.69 213.40 258.72 o 17 3 0 513.90 1115.96 525.37 o 0 4 0 299.46 322.59 98.16 o 2 4 0 6295.48 7330.21 218.42 o 4 4 0 28269.92 31111.73 1193.99 o 6 4 0 1444.92 1895.04 127.42 o 8 4 0 29723.71 29923.35 1376.20 o 10 4 0 8822.88 8907.95 447.94 o 12 4 0 582.05 622.63 182.78 o 14 4 0 2964.95 3108.74 349.67 o 16 4 0 1584.45 1304.87 279.60 o 1 5 0 8648.71 8567.60 211.84 o 3 5 0 25204.53 23829.51 992.00 o 5 5 0 43963.84 46014.90 1630.39 o 7 5 0 875.85 1562.73 228.68 o 9 5 0 12376.82 11878.13 501.00 o 11 5 0 9859.73 10733.19 371.88 o 13 5 0 2992.35 2239.71 255.37 o 15 5 0 59.18 317.34 256.09 o 0 6 0 21128.26 22612.91 580.07 o 2 6 0 1956.40 2409.16 116.22 o 4 6 0 26843.93 28556.24 992.38 o 6 6 0 13849.31 16069.19 791.60 o 8 6 0 292.86 727.42 156.86 o 10 6 0 1975.18 2396.92 340.90 o 12 6 0 984.47 1692.43 281.55 o 14 6 0 1236.76 843.14 261.44 o 16 6 0 338.05 8.72 403.27 o 1 7 0 11272.52 10977.05 273.86 o 3 7 0 33681.08 32413.50 719.51 o 5 7 0 10603.73 10635.60 331.11 o 7 7 0 2723.02 3157.63 192.97 o 9 7 0 11853.63 11773.55 1147.69 o 11 7 0 2235.39 2351.83 370.23 o 13 7 0 31.02 -150.50 237.08 o 15 7 0 93.59 195.13 270.65 o 0 8 0 42792.33 42947.03 1233.93 o 2 8 0 3161.46 2993.79 144.62 o 4 8 0 7905.55 8734.94 302.27 o 6 8 0 14147.85 13728.07 1142.37 o 8 8 0 6493.98 6549.04 275.36 o 10 8 0 1.52 91.75 324.29 o 12 8 0 196.70 254.68 242.95 o 14 8 0 105.17 -137.58 266.82 o 1 9 0 15.20 385.04 128.27 o 3 9 0 77.66 175.18 130.48 o 5 9 0 2754.59 3572.51 213.35 o 7 9 0 3967.44 4087.98 235.25 o 9 9 0 466.71 89.98 197.72 o 11 9 0 296.11 382.38 249.81 o 13 9 0 2832.63 2847.21 307.57 o 0 10 0 132.17 459.46 206.01 o 2 10 0 307.43 615.83 143.53 o 4 10 0 3186.74 3219.06 219.93 o 6 10 0 2655.86 2796.21 223.32 o 8 10 0 524.96 625.03 231.20 o 10 10 0 1942.12 1822.03 271.20 o 12 10 0 1119.81 890.70 339.39 o 1 11 0 506.07 885.02 162.41 o 3 11 0 1516.67 1744.63 168.98 o 5 11 0 803.18 571.50 255.77 o 7 11 0 1149.49 1704.27 259.38 o 9 11 0 78.45 333.26 256.76 o 11 11 0 878.98 1095.14 282.20 o 0 12 0 1490.70 1418.72 275.36 o 2 12 0 1218.36 1682.01 188.62 o 4 12 0 239.91 342.76 208.90 o 6 12 0 702.58 1068.66 234.00 o 8 12 0 2878.07 3025.94 313.04 o 10 12 0 1641.79 1475.77 387.79 o 1 13 0 683.98 769.07 232.88 o 3 13 0 1313.42 915.16 215.72 o 5 13 0 19.13 -191.73 267.79 o 7 13 0 73.70 357.82 300.53 o 9 13 0 391.75 263.24 380.71 o 0 14 0 77.58 380.90 416.63 o 2 14 0 11.14 31.49 280.32 o 4 14 0 147.21 69.32 274.86 o 6 14 0 31.06 -134.53 291.16 o 8 14 0 46.20 -229.22 324.21 o 1 15 0 419.09 732.53 341.76 o 3 15 0 1876.91 1427.50 301.40 o 5 15 0 198.70 148.13 299.43 o 0 16 0 626.39 578.31 497.02 o -17 1 1 83.06 129.46 414.09 o -15 1 1 7958.29 8444.46 337.13 o -13 1 1 5360.88 6096.28 453.77 o -11 1 1 10546.23 11473.91 382.28 o -9 1 1 34391.21 33045.30 797.68 o -7 1 1 2176.04 2860.88 206.97 o -5 1 1 17775.41 18408.48 478.14 o -3 1 1 22639.56 25159.81 486.72 o -1 1 1 1064.53 -11.84 11.84 o 1 1 1 332.20 -18.78 18.78 o 3 1 1 9164.89 9313.20 182.60 o 5 1 1 1972.22 1885.34 87.67 o 7 1 1 2484.29 2183.79 121.44 o 9 1 1 7014.95 7522.97 256.06 o 11 1 1 259.96 334.41 159.16 o 13 1 1 920.04 1249.98 187.18 o 15 1 1 3209.93 2892.19 274.78 o 17 1 1 271.71 -145.87 330.76 o -16 2 1 684.07 30.83 255.30 o -14 2 1 3895.22 3433.22 237.95 o -12 2 1 7702.48 8206.65 306.26 o -10 2 1 4179.51 5389.99 223.86 o -8 2 1 274.54 441.45 114.58 o -6 2 1 27470.79 28243.41 780.69 o -4 2 1 58454.81 62257.65 1504.14 o -2 2 1 528.85 1108.47 83.85 o 0 2 1 30367.59 32304.88 972.52 o 2 2 1 274987.84 283127.25 4618.64 o 4 2 1 88720.53 85123.01 1737.21 o 6 2 1 269.53 1104.84 85.87 o 8 2 1 9021.46 8782.45 327.61 o 10 2 1 12786.48 14196.76 404.29 o 12 2 1 936.44 704.60 181.12 o 14 2 1 141.65 -215.90 272.49 o 16 2 1 1506.20 1075.80 330.23 o -17 3 1 1067.32 1918.54 545.61 o -15 3 1 29.60 123.71 242.17 o -13 3 1 1077.79 1935.16 232.02 o -11 3 1 1327.46 1591.61 298.40 o -9 3 1 2.29 32.63 132.02 o -7 3 1 2123.38 3378.83 154.61 o -5 3 1 8120.73 8087.81 213.64 o -3 3 1 20.07 166.68 66.62 o -1 3 1 62849.21 64633.66 1078.74 o 1 3 1 109233.17 110350.20 2591.07 o 3 3 1 14930.44 14888.81 330.69 o 5 3 1 26342.85 28125.19 596.96 o 7 3 1 39561.54 38377.74 1156.96 o 9 3 1 111.04 208.47 131.59 o 11 3 1 12643.49 11524.23 371.06 o 13 3 1 5262.74 5191.76 503.51 o 15 3 1 258.95 62.63 242.34 o 17 3 1 268.75 111.62 343.01 o -16 4 1 0.62 339.40 272.23 o -14 4 1 95.98 313.04 230.94 o -12 4 1 2779.32 3136.74 219.20 o -10 4 1 1739.22 1987.05 180.15 o -8 4 1 3725.93 5658.06 441.92 o -6 4 1 26070.66 25918.49 888.92 o -4 4 1 8514.86 11271.18 371.78 o -2 4 1 133.15 827.46 104.44 o 0 4 1 362.88 440.82 67.31 o 2 4 1 27473.35 27351.52 509.73 o 4 4 1 23355.84 24934.80 571.08 o 6 4 1 2235.99 2855.33 211.84 o 8 4 1 1239.27 1351.48 141.60 o 10 4 1 150.60 289.82 158.16 o 12 4 1 22.58 -144.84 168.34 o 14 4 1 538.68 972.46 239.43 o 16 4 1 45.34 317.21 327.66 o -15 5 1 88.04 5.42 252.10 o -13 5 1 24.05 265.64 218.95 o -11 5 1 527.25 899.41 186.17 o -9 5 1 158.46 277.21 154.27 o -7 5 1 11683.67 11796.21 419.96 o -5 5 1 26283.96 26947.81 1219.17 o -3 5 1 1318.27 1477.52 105.97 o -1 5 1 51533.85 54577.42 922.01 o 1 5 1 41807.70 41643.51 815.38 o 3 5 1 740.42 796.72 91.84 o 5 5 1 25253.21 24517.88 830.66 o 7 5 1 7355.42 7129.49 323.76 o 9 5 1 1530.76 1953.33 172.50 o 11 5 1 10070.41 10751.05 367.89 o 13 5 1 1419.30 1579.72 284.11 o 15 5 1 26.98 -128.26 248.37 o -16 6 1 1.52 -272.74 272.74 o -14 6 1 1264.68 1423.20 269.26 o -12 6 1 3952.47 4505.08 370.99 o -10 6 1 37.08 319.39 179.74 o -8 6 1 6833.23 6404.21 424.76 o -6 6 1 43785.68 45625.53 2435.75 o -4 6 1 45184.88 47621.73 2488.39 o -2 6 1 613.21 1186.09 106.93 o 0 6 1 18715.29 17298.14 348.51 o 2 6 1 11876.90 11808.42 276.25 o 4 6 1 247.34 737.00 123.52 o 6 6 1 3748.91 4320.47 249.23 o 8 6 1 364.29 754.27 156.93 o 10 6 1 4710.93 5362.23 257.95 o 12 6 1 2410.04 2620.31 251.50 o 14 6 1 12.73 -237.12 237.12 o 16 6 1 709.48 425.00 299.55 o -15 7 1 1862.88 1744.93 331.82 o -13 7 1 73.36 48.69 273.35 o -11 7 1 4116.86 4081.75 310.38 o -9 7 1 8542.10 9050.14 634.05 o -7 7 1 1912.24 2249.74 198.72 o -5 7 1 11286.19 10781.97 506.07 o -3 7 1 19916.10 19479.70 1157.43 o -1 7 1 1123.96 2496.24 127.49 o 1 7 1 5652.96 6871.45 189.79 o 3 7 1 226.63 517.54 106.24 o 5 7 1 135.43 358.68 119.33 o 7 7 1 11004.22 10572.05 463.51 o 9 7 1 9813.80 9772.34 340.97 o 11 7 1 55.03 -199.97 207.84 o 13 7 1 408.10 389.19 245.48 o 15 7 1 1882.44 1861.67 300.57 o -14 8 1 46.14 411.13 273.77 o -12 8 1 574.44 140.48 242.40 o -10 8 1 404.27 368.87 272.53 o -8 8 1 278.47 551.68 182.67 o -6 8 1 1354.37 1766.29 177.70 o -4 8 1 121.46 23.34 141.81 o -2 8 1 5988.97 4643.20 170.15 o 0 8 1 1814.92 2620.92 170.65 o 2 8 1 7057.68 6480.79 204.58 o 4 8 1 3154.24 3724.94 252.80 o 6 8 1 17.09 516.09 159.02 o 8 8 1 1691.94 2523.04 373.85 o 10 8 1 175.36 -127.78 218.53 o 12 8 1 10.90 7.76 263.42 o 14 8 1 502.02 182.37 325.71 o -13 9 1 2098.62 2217.87 302.19 o -11 9 1 120.75 118.48 243.20 o -9 9 1 4217.26 4647.57 345.39 o -7 9 1 8670.94 10866.62 675.13 o -5 9 1 402.29 506.86 173.16 o -3 9 1 6832.74 7889.53 242.33 o -1 9 1 4951.46 4264.72 178.06 o 1 9 1 304.79 509.58 129.59 o 3 9 1 807.59 566.81 145.47 o 5 9 1 241.57 158.18 187.77 o 7 9 1 1080.92 1185.74 219.98 o 9 9 1 1586.03 1612.91 208.32 o 11 9 1 50.05 -188.32 269.64 o 13 9 1 1540.08 1760.89 294.06 o -12 10 1 1277.82 1401.28 289.57 o -10 10 1 419.50 480.30 252.73 o -8 10 1 304.09 550.30 227.80 o -6 10 1 2280.17 2073.94 210.89 o -4 10 1 7104.98 7067.32 264.80 o -2 10 1 14873.92 14946.65 377.12 o 0 10 1 1690.29 1844.62 192.58 o 2 10 1 13943.49 13653.46 352.61 o 4 10 1 18774.26 17652.01 691.59 o 6 10 1 457.44 453.55 255.57 o 8 10 1 3138.27 2718.80 270.49 o 10 10 1 3893.53 3650.25 398.65 o 12 10 1 157.12 465.41 273.23 o -11 11 1 1216.32 1588.27 292.23 o -9 11 1 542.98 499.04 258.19 o -7 11 1 118.42 577.81 239.32 o -5 11 1 9.54 223.25 176.08 o -3 11 1 100.18 488.14 152.85 o -1 11 1 2178.64 2346.63 178.03 o 1 11 1 4243.93 4578.42 206.99 o 3 11 1 3222.90 3414.96 190.47 o 5 11 1 4077.05 3765.80 289.50 o 7 11 1 2176.85 2121.21 278.19 o 9 11 1 6.77 -116.83 251.94 o 11 11 1 14.88 301.66 270.27 o -10 12 1 475.01 718.23 367.55 o -8 12 1 1457.21 1599.63 370.51 o -6 12 1 2523.76 2642.51 260.13 o -4 12 1 659.48 717.05 212.78 o -2 12 1 4316.16 4394.15 217.76 o 0 12 1 101.10 277.64 180.88 o 2 12 1 1605.58 2151.88 196.40 o 4 12 1 2489.03 2401.46 238.03 o 6 12 1 50.10 137.58 247.28 o 8 12 1 2227.66 2078.46 298.17 o 10 12 1 139.58 59.18 337.99 o -9 13 1 289.16 371.20 380.55 o -7 13 1 1231.28 1161.91 316.17 o -5 13 1 322.63 582.28 427.01 o -3 13 1 324.66 211.98 259.73 o -1 13 1 2576.23 1712.97 214.88 o 1 13 1 724.59 848.51 206.02 o 3 13 1 563.68 18.82 204.25 o 5 13 1 5122.68 5650.24 939.18 o 7 13 1 1126.62 1755.40 495.97 o 9 13 1 48.50 -366.50 366.50 o -8 14 1 600.92 385.03 331.74 o -6 14 1 2125.51 2185.63 339.94 o -4 14 1 620.90 864.91 445.23 o -2 14 1 12.33 694.92 335.67 o 0 14 1 867.67 590.99 299.08 o 2 14 1 330.51 290.05 215.13 o 4 14 1 22.84 31.96 272.26 o 6 14 1 917.29 780.59 524.28 o 8 14 1 10.03 -324.54 324.54 o -5 15 1 32.41 -430.55 454.49 o -3 15 1 226.30 228.39 278.19 o -1 15 1 213.19 31.68 328.47 o 1 15 1 327.93 508.90 326.27 o 3 15 1 510.19 651.21 351.03 o 5 15 1 126.74 -292.56 292.56 o -16 0 2 2862.44 2264.39 759.33 o -14 0 2 3599.10 3917.40 604.26 o -12 0 2 3072.26 2767.27 298.97 o -10 0 2 1786.24 2081.16 308.80 o -8 0 2 416.90 730.89 176.37 o -6 0 2 7781.88 8293.11 442.43 o -4 0 2 2312.35 2693.54 161.97 o -2 0 2 1648.97 1102.99 48.69 o 2 0 2 924.55 406.20 74.92 o 4 0 2 37253.56 36999.96 988.15 o 6 0 2 79943.46 82161.20 2171.53 o 8 0 2 7675.37 6392.95 312.63 o 10 0 2 24124.89 21679.91 789.01 o 12 0 2 13402.37 14024.51 597.78 o 14 0 2 822.85 1065.08 277.32 o 16 0 2 76.19 -176.67 431.03 o -17 1 2 110.20 393.25 332.46 o -15 1 2 1367.69 1148.16 218.00 o -13 1 2 4777.46 5242.07 254.48 o -11 1 2 291.73 894.21 168.38 o -9 1 2 8.19 1250.83 188.86 o -7 1 2 20508.71 21252.05 524.11 o -5 1 2 12910.05 13444.28 419.00 o -3 1 2 21363.95 23810.36 552.26 o -1 1 2 380.30 103.04 84.68 o 1 1 2 5193.66 3393.52 897.11 o 3 1 2 76698.65 72804.39 1484.61 o 5 1 2 2742.25 3411.42 100.92 o 7 1 2 14681.05 14728.24 379.77 o 9 1 2 5717.42 6370.69 224.65 o 11 1 2 1239.59 850.88 163.20 o 13 1 2 808.21 1097.53 213.66 o 15 1 2 313.46 118.19 286.29 o 17 1 2 618.81 627.61 402.39 o -16 2 2 1730.49 1585.37 308.28 o -14 2 2 3417.14 3127.38 283.17 o -12 2 2 127.19 109.03 179.41 o -10 2 2 7002.11 7489.22 268.46 o -8 2 2 1862.61 1841.76 134.87 o -6 2 2 1673.12 2319.46 119.51 o -4 2 2 61540.32 65418.55 2185.48 o -2 2 2 83236.73 89458.58 3425.13 o 0 2 2 2179.10 2375.23 150.10 o 2 2 2 123805.27 121950.47 1994.49 o 4 2 2 12302.42 12867.15 263.85 o 6 2 2 46659.59 46567.94 966.36 o 8 2 2 81.25 370.17 123.35 o 10 2 2 9668.55 10145.77 326.47 o 12 2 2 3233.17 3185.90 212.58 o 14 2 2 386.18 665.70 225.98 o 16 2 2 352.97 325.37 317.80 o -17 3 2 10.13 663.34 284.79 o -15 3 2 1009.68 545.66 248.68 o -13 3 2 7127.62 6977.67 288.31 o -11 3 2 10526.48 11711.57 376.92 o -9 3 2 1099.02 1858.92 156.07 o -7 3 2 19580.46 18566.54 968.71 o -5 3 2 47359.54 48347.70 2233.22 o -3 3 2 15273.23 17267.26 699.22 o -1 3 2 8867.58 9334.68 237.87 o 1 3 2 65217.94 61447.02 1296.96 o 3 3 2 9234.88 10137.07 267.83 o 5 3 2 4055.03 5214.65 158.13 o 7 3 2 2127.47 2513.95 119.61 o 9 3 2 7683.50 7680.32 270.47 o 11 3 2 162.65 725.74 278.82 o 13 3 2 10.69 -90.17 201.71 o 15 3 2 149.71 132.77 243.33 o -16 4 2 1368.34 1768.89 285.76 o -14 4 2 1757.56 1985.23 414.12 o -12 4 2 3262.25 3056.08 219.85 o -10 4 2 21851.87 20295.94 1077.82 o -8 4 2 30067.73 33794.17 1324.90 o -6 4 2 1688.73 2165.99 133.28 o -4 4 2 142713.63 153858.63 7384.96 o -2 4 2 176929.13 188570.45 5394.29 o 0 4 2 738.35 875.85 77.91 o 2 4 2 121833.22 127585.00 2670.97 o 4 4 2 23767.52 24058.45 515.95 o 6 4 2 44.98 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