#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215494.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_2215494_Fobs loop_ _publ_author_name 'Fuller, Amy L.' 'Knight, Fergus R.' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; 1-Bromo-8-(ethylsulfanyl)naphthalene ; _journal_coeditor_code HB2511 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3957 _journal_volume 63 _journal_year 2007 _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 91.692 _cell_angle_gamma 90.000 _cell_length_a 11.6315 _cell_length_b 12.2600 _cell_length_c 14.7478 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file hb2511Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fkdw2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.64 _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 5 0 0 28666.26 28903.45 167.06 o 6 0 0 12.40 253.75 150.58 o 8 0 0 10989.93 11034.84 183.94 o 9 0 0 627.11 828.45 146.62 o 10 0 0 966.81 827.28 209.30 o 11 0 0 3.31 295.02 199.84 o 12 0 0 6804.02 6413.71 261.44 o 13 0 0 66.59 265.97 266.11 o 5 1 0 27796.81 27197.52 181.69 o 6 1 0 1478.18 1802.66 158.24 o 8 1 0 631.02 667.15 155.82 o 9 1 0 529.04 586.08 131.53 o 10 1 0 4220.91 3804.04 177.96 o 11 1 0 310.73 365.94 130.41 o 12 1 0 6.56 -61.21 141.27 o 13 1 0 28.81 151.11 171.44 o 5 2 0 4702.79 4760.10 105.70 o 6 2 0 17652.86 15936.33 695.71 o 7 2 0 3825.00 3435.93 226.51 o 8 2 0 752.89 789.77 115.31 o 9 2 0 7086.02 6388.12 511.39 o 10 2 0 1045.89 1022.70 258.62 o 11 2 0 25.14 -38.69 193.98 o 12 2 0 295.17 303.13 162.74 o 13 2 0 1482.24 1811.47 192.31 o 4 3 0 13884.85 13671.68 143.54 o 5 3 0 3874.10 3719.68 94.97 o 6 3 0 90.59 226.12 123.55 o 7 3 0 6933.67 6727.19 651.09 o 8 3 0 2825.78 2640.90 114.56 o 9 3 0 43.22 153.19 115.19 o 10 3 0 190.70 167.88 227.27 o 11 3 0 264.69 257.33 161.22 o 12 3 0 719.63 972.49 183.15 o 13 3 0 986.83 1079.14 200.66 o 3 4 0 8665.63 8516.41 249.31 o 4 4 0 9871.40 9818.31 107.09 o 5 4 0 4952.77 4091.90 187.62 o 7 4 0 6122.29 5959.16 161.63 o 8 4 0 8189.02 8657.04 776.19 o 9 4 0 1002.70 1165.96 146.60 o 10 4 0 656.41 553.98 166.94 o 11 4 0 2.31 101.61 187.78 o 12 4 0 1895.18 2449.92 211.65 o 13 4 0 958.32 1029.21 212.54 o 1 5 0 5240.29 4757.16 107.02 o 2 5 0 13503.01 12499.40 243.77 o 3 5 0 4536.65 4610.83 155.07 o 4 5 0 2542.09 2628.29 108.40 o 5 5 0 11937.21 10552.25 509.40 o 6 5 0 965.48 987.61 140.55 o 7 5 0 1905.08 1918.09 188.83 o 8 5 0 261.15 404.45 149.65 o 9 5 0 307.85 385.60 248.59 o 10 5 0 4780.10 4791.05 194.69 o 11 5 0 196.62 214.40 202.21 o 12 5 0 265.39 128.89 212.08 o 0 6 0 571.07 554.28 87.51 o 1 6 0 15647.63 17057.98 445.13 o 2 6 0 756.47 963.77 104.82 o 3 6 0 437.83 389.34 102.42 o 4 6 0 28.96 22.10 105.84 o 5 6 0 176.10 102.03 112.30 o 6 6 0 18326.43 17051.55 625.69 o 7 6 0 63.14 98.36 141.98 o 8 6 0 73.04 -13.60 151.19 o 9 6 0 3212.80 3133.92 266.85 o 10 6 0 2.61 -190.65 190.65 o 11 6 0 2860.99 2613.29 202.67 o 12 6 0 150.21 425.57 209.94 o 1 7 0 15565.98 16431.48 117.89 o 2 7 0 57.00 4.84 102.36 o 3 7 0 978.88 1014.62 111.13 o 4 7 0 15009.47 14630.33 263.99 o 6 7 0 322.42 550.73 122.95 o 7 7 0 899.08 830.16 136.84 o 8 7 0 565.44 399.25 136.19 o 9 7 0 181.90 239.99 190.70 o 10 7 0 5.43 101.59 184.82 o 11 7 0 4214.86 4291.32 217.99 o 12 7 0 120.87 -196.51 196.51 o 0 8 0 9589.29 9393.37 607.54 o 1 8 0 308.76 349.41 165.94 o 2 8 0 2.44 -3.11 100.63 o 3 8 0 9776.21 9734.19 178.05 o 4 8 0 8656.08 9302.08 367.88 o 5 8 0 4306.37 4692.35 249.50 o 6 8 0 503.41 403.69 198.10 o 7 8 0 2058.22 2134.00 137.58 o 8 8 0 3762.67 3775.37 273.31 o 9 8 0 2545.91 2492.10 187.70 o 10 8 0 25.60 78.75 192.29 o 11 8 0 23.83 211.01 221.91 o 1 9 0 4642.76 4639.63 123.44 o 2 9 0 13939.51 14135.26 139.39 o 3 9 0 10663.39 10405.57 366.25 o 4 9 0 60.41 28.43 147.73 o 5 9 0 9627.60 10024.07 261.98 o 6 9 0 1493.31 1264.85 246.89 o 7 9 0 987.84 771.88 145.78 o 8 9 0 765.14 968.65 223.05 o 9 9 0 2831.00 2917.20 236.09 o 10 9 0 1730.02 2135.19 216.42 o 0 10 0 19.31 276.15 154.51 o 1 10 0 611.76 769.84 230.44 o 2 10 0 290.77 237.80 142.09 o 3 10 0 4181.62 4335.28 147.98 o 4 10 0 1346.90 1354.75 148.54 o 5 10 0 79.98 95.20 140.55 o 6 10 0 4829.40 4698.83 276.75 o 7 10 0 14.27 188.45 174.42 o 8 10 0 643.31 916.48 248.58 o 9 10 0 3244.46 3236.03 201.83 o 10 10 0 302.81 421.31 200.70 o 1 11 0 6698.99 6461.02 140.85 o 2 11 0 143.42 92.69 165.01 o 3 11 0 2847.95 2534.26 138.08 o 4 11 0 3903.24 4246.53 305.46 o 5 11 0 72.75 143.02 142.56 o 6 11 0 626.82 816.37 165.91 o 7 11 0 527.97 657.81 201.29 o 8 11 0 1442.41 1569.19 209.75 o 9 11 0 1169.16 1107.04 170.11 o 0 12 0 2188.10 2237.10 159.87 o 1 12 0 1554.98 1828.48 157.73 o 2 12 0 256.42 366.78 155.73 o 3 12 0 140.52 175.16 166.09 o 4 12 0 81.40 104.09 170.98 o 5 12 0 1843.83 2065.36 164.93 o 6 12 0 1610.80 1812.70 488.62 o 7 12 0 510.83 735.93 295.90 o 1 13 0 431.50 513.08 164.26 o 2 13 0 1799.00 2009.04 185.50 o 3 13 0 743.61 688.65 195.51 o 4 13 0 65.38 163.75 338.11 o 5 13 0 4391.16 4776.22 296.83 o 6 13 0 58.87 -37.50 183.15 o 0 14 0 45.81 10.50 346.58 o 1 14 0 11.12 61.60 191.52 o 2 14 0 1228.77 1464.03 196.69 o 3 14 0 1756.94 1665.99 202.19 o -13 1 1 293.62 436.45 350.57 o -12 1 1 2428.70 2184.88 199.48 o -11 1 1 962.91 1203.93 186.79 o -10 1 1 965.14 1138.82 124.05 o -9 1 1 13.97 -3.79 162.13 o -8 1 1 1201.56 1504.72 154.53 o -7 1 1 288.25 482.76 196.22 o -6 1 1 11280.35 10427.34 580.11 o 6 1 1 1067.30 1181.29 143.85 o 7 1 1 1262.06 1371.03 111.37 o 9 1 1 253.38 110.09 151.66 o 10 1 1 4051.83 4652.20 172.97 o 11 1 1 54.39 269.52 419.97 o 12 1 1 39.21 -167.13 185.31 o 13 1 1 936.72 1355.05 293.74 o -13 2 1 562.65 912.63 194.40 o -12 2 1 291.27 127.43 147.45 o -11 2 1 497.00 398.92 131.44 o -10 2 1 28.01 77.59 122.58 o -9 2 1 995.01 1171.63 122.80 o -8 2 1 1.12 -7.28 162.35 o -7 2 1 1935.62 2046.68 105.61 o -6 2 1 9.81 -89.23 301.32 o -5 2 1 822.55 964.07 151.81 o 4 2 1 2603.59 2976.40 113.56 o 5 2 1 7690.12 7779.61 214.87 o 6 2 1 781.19 1000.97 119.69 o 7 2 1 1.83 -111.38 111.38 o 8 2 1 14.84 111.76 95.39 o 9 2 1 510.79 784.55 113.35 o 10 2 1 14.17 103.03 153.82 o 11 2 1 420.20 255.24 240.34 o 12 2 1 902.83 1055.23 167.03 o 13 2 1 141.87 442.81 188.93 o -13 3 1 2685.38 2706.90 207.87 o -12 3 1 1078.24 1275.70 178.27 o -11 3 1 27.41 76.68 173.01 o -10 3 1 515.97 493.53 120.35 o -9 3 1 423.21 246.43 308.76 o -8 3 1 1924.27 1737.44 179.38 o -7 3 1 4309.66 3975.85 164.38 o -6 3 1 6740.43 6224.20 509.86 o -5 3 1 470.90 463.94 177.65 o -4 3 1 9620.86 9046.94 538.68 o 4 3 1 674.44 722.33 130.39 o 6 3 1 842.22 898.64 137.93 o 7 3 1 1538.68 1554.62 321.91 o 8 3 1 4371.98 3726.84 231.43 o 9 3 1 1978.90 1818.51 308.20 o 10 3 1 686.23 491.88 152.22 o 11 3 1 102.38 41.68 179.40 o 12 3 1 35.20 265.64 200.33 o 13 3 1 6.12 28.43 231.89 o -13 4 1 254.79 401.51 197.66 o -12 4 1 5.39 349.57 202.89 o -11 4 1 1539.43 1549.49 225.13 o -10 4 1 11.15 55.59 163.90 o -9 4 1 1642.99 1594.96 266.71 o -8 4 1 715.98 858.47 211.84 o -7 4 1 1372.98 1244.40 177.35 o -6 4 1 3941.48 3451.51 103.77 o -5 4 1 74.39 89.71 98.15 o -4 4 1 561.53 685.08 98.75 o -3 4 1 7785.86 7970.96 732.09 o 3 4 1 13104.49 14005.87 210.52 o 4 4 1 2073.18 2043.18 113.47 o 5 4 1 1338.78 1433.25 336.10 o 6 4 1 300.67 274.38 226.83 o 7 4 1 2634.69 2379.42 149.92 o 8 4 1 126.77 189.69 132.11 o 9 4 1 565.40 905.36 157.85 o 10 4 1 656.40 926.55 161.83 o 11 4 1 61.99 254.86 379.16 o 12 4 1 16.92 196.53 182.50 o 13 4 1 708.26 912.04 201.49 o -12 5 1 915.12 1128.21 200.91 o -11 5 1 1829.60 2098.28 198.68 o -10 5 1 6.93 64.71 166.15 o -9 5 1 166.82 255.06 245.02 o -8 5 1 225.48 171.74 145.85 o -7 5 1 1196.29 1167.70 126.85 o -6 5 1 2820.01 2907.62 101.54 o -5 5 1 1837.06 1676.48 95.80 o -4 5 1 592.50 864.77 126.75 o -3 5 1 892.49 944.00 110.38 o -2 5 1 28.37 202.31 120.63 o -1 5 1 9.59 -119.09 201.22 o 0 5 1 9117.70 9490.00 202.29 o 1 5 1 9631.58 10540.73 242.11 o 2 5 1 4219.29 4287.29 131.36 o 4 5 1 6342.47 6221.75 337.02 o 5 5 1 0.20 -63.16 107.86 o 6 5 1 45.00 200.58 113.64 o 7 5 1 5328.21 5089.04 132.58 o 8 5 1 293.22 168.01 201.72 o 9 5 1 2512.25 2498.52 175.71 o 10 5 1 996.93 1236.48 338.21 o 11 5 1 2275.58 2357.99 419.08 o 12 5 1 1642.92 1755.33 203.24 o -12 6 1 16.72 118.03 329.81 o -11 6 1 290.12 416.96 190.20 o -10 6 1 893.14 782.67 202.16 o -9 6 1 1088.58 862.20 165.36 o -8 6 1 67.07 -67.72 264.85 o -7 6 1 356.12 249.18 116.82 o -6 6 1 501.30 524.41 122.93 o -5 6 1 596.33 713.35 194.16 o -4 6 1 5807.10 5742.98 324.35 o -3 6 1 245.35 140.65 93.98 o -2 6 1 2667.92 2603.42 139.88 o -1 6 1 6857.18 7023.61 114.02 o 0 6 1 484.16 407.31 95.07 o 1 6 1 9.39 91.72 90.86 o 2 6 1 1437.00 1379.53 192.30 o 3 6 1 362.71 504.54 111.65 o 4 6 1 36.49 -65.58 104.05 o 5 6 1 6454.18 6196.41 154.07 o 6 6 1 2581.54 2784.20 197.59 o 7 6 1 17.78 102.41 140.45 o 8 6 1 228.14 387.88 158.45 o 9 6 1 165.90 332.68 165.40 o 10 6 1 275.43 559.19 214.35 o 11 6 1 449.19 534.93 223.32 o 12 6 1 819.53 1082.26 234.70 o -12 7 1 269.10 538.50 204.47 o -11 7 1 238.79 321.34 203.11 o -10 7 1 278.36 679.33 248.78 o -9 7 1 137.44 32.78 154.13 o -8 7 1 606.07 512.70 148.52 o -7 7 1 347.12 373.72 128.14 o -6 7 1 1830.61 1791.93 126.83 o -5 7 1 2553.89 2374.17 266.67 o -4 7 1 1218.03 1035.39 120.00 o -3 7 1 2591.56 2751.95 165.46 o -2 7 1 2945.50 3177.51 103.11 o -1 7 1 9.27 -9.86 94.89 o 0 7 1 2469.56 2500.97 197.33 o 1 7 1 243.16 549.16 245.33 o 2 7 1 5682.97 5594.50 139.29 o 3 7 1 708.44 717.49 116.12 o 4 7 1 1022.73 1082.64 164.77 o 5 7 1 511.24 678.28 181.65 o 6 7 1 210.70 108.20 140.90 o 7 7 1 2850.50 2761.76 145.25 o 8 7 1 117.51 83.62 227.28 o 9 7 1 2946.42 2713.11 198.00 o 10 7 1 2.84 76.64 203.47 o 11 7 1 143.53 119.51 251.43 o 12 7 1 91.96 313.19 210.61 o -11 8 1 50.34 1.83 317.02 o -10 8 1 2208.49 1853.43 193.69 o -9 8 1 198.27 146.11 159.71 o -8 8 1 3037.64 2713.40 141.25 o -7 8 1 1408.06 1382.26 183.16 o -6 8 1 322.18 251.21 198.62 o -5 8 1 1516.04 1441.62 124.95 o -4 8 1 10.67 125.45 125.65 o -3 8 1 7788.11 7632.41 114.04 o -2 8 1 238.54 209.44 153.20 o -1 8 1 5856.56 5969.21 177.48 o 0 8 1 940.42 1080.97 101.00 o 1 8 1 1754.91 1822.82 109.67 o 2 8 1 68.19 54.99 107.70 o 3 8 1 1922.80 1834.52 111.85 o 4 8 1 4513.31 4504.58 183.88 o 5 8 1 756.70 616.25 154.12 o 6 8 1 810.55 788.12 175.56 o 7 8 1 304.43 267.41 149.29 o 8 8 1 43.09 109.71 180.89 o 9 8 1 762.57 843.59 202.49 o 10 8 1 305.08 325.04 213.54 o 11 8 1 620.50 457.85 210.86 o -10 9 1 1.16 -129.08 184.76 o -9 9 1 263.87 117.06 184.01 o -8 9 1 217.29 6.44 154.13 o -7 9 1 517.87 625.80 276.58 o -6 9 1 194.45 150.37 169.46 o -5 9 1 177.42 520.60 235.76 o -4 9 1 15.93 -99.32 145.32 o -3 9 1 976.73 1077.94 131.51 o -2 9 1 5.22 -13.81 156.22 o -1 9 1 338.18 227.16 130.58 o 0 9 1 29.62 -29.02 114.36 o 1 9 1 115.43 146.73 120.08 o 2 9 1 1032.64 1152.52 116.80 o 3 9 1 144.92 275.63 129.01 o 4 9 1 86.95 183.81 262.96 o 5 9 1 417.19 485.99 147.18 o 6 9 1 33.41 197.93 159.83 o 7 9 1 353.04 394.27 331.95 o 8 9 1 421.76 348.51 179.88 o 9 9 1 1507.90 1413.37 213.50 o 10 9 1 122.82 40.41 187.46 o -10 10 1 343.77 614.42 178.48 o -9 10 1 552.57 429.26 244.03 o -8 10 1 1834.61 2286.30 201.13 o -7 10 1 13.07 -57.17 256.68 o -6 10 1 522.87 598.56 238.45 o -5 10 1 308.37 157.67 156.62 o -4 10 1 228.39 290.31 140.90 o -3 10 1 5163.44 4937.77 147.50 o -2 10 1 2026.06 1932.80 132.66 o -1 10 1 5261.80 5162.98 192.07 o 0 10 1 374.91 292.14 128.16 o 1 10 1 2351.54 2396.62 118.31 o 2 10 1 755.91 833.83 132.73 o 3 10 1 18.91 87.99 154.08 o 4 10 1 1545.70 1421.50 235.67 o 5 10 1 2217.78 2413.63 157.19 o 6 10 1 1967.10 1965.11 157.68 o 7 10 1 378.02 601.44 184.58 o 8 10 1 390.80 283.41 227.88 o 9 10 1 818.21 530.52 207.83 o 10 10 1 612.32 699.87 220.76 o -9 11 1 88.53 -5.67 408.23 o -8 11 1 0.82 120.85 212.28 o -7 11 1 490.02 1030.01 287.55 o -6 11 1 195.35 509.33 165.55 o -5 11 1 15.96 -52.85 151.98 o -4 11 1 0.50 24.48 161.13 o -3 11 1 660.47 823.22 197.86 o -2 11 1 597.14 613.51 203.44 o -1 11 1 110.43 179.65 150.88 o 0 11 1 42.62 -93.77 136.33 o 1 11 1 1589.73 1504.38 127.74 o 2 11 1 502.32 669.92 228.83 o 3 11 1 1035.06 1087.93 144.74 o 4 11 1 0.60 143.10 164.66 o 5 11 1 127.13 303.22 152.26 o 6 11 1 1789.69 2084.62 179.91 o 7 11 1 76.97 -83.67 191.74 o 8 11 1 44.04 194.03 208.81 o 9 11 1 83.95 70.00 177.41 o -7 12 1 886.83 611.53 182.08 o -6 12 1 285.31 308.84 176.95 o -5 12 1 1070.58 1155.90 152.85 o -4 12 1 1362.01 1518.49 205.01 o -3 12 1 1033.65 1040.93 198.60 o -2 12 1 165.58 -34.31 216.60 o -1 12 1 3503.68 3436.87 246.91 o 0 12 1 1061.99 1165.12 150.36 o 1 12 1 1.03 63.25 221.97 o 2 12 1 1203.45 1349.72 163.27 o 3 12 1 2305.56 2445.65 204.77 o 4 12 1 1273.22 1445.06 182.27 o 5 12 1 1513.80 1703.53 241.83 o 6 12 1 1036.48 1284.80 209.35 o 7 12 1 57.44 -24.04 216.46 o -6 13 1 109.30 325.73 255.39 o -5 13 1 2117.03 2943.74 392.84 o -4 13 1 395.81 739.79 186.79 o -3 13 1 60.46 -39.95 186.25 o -2 13 1 16.08 125.75 175.45 o -1 13 1 257.90 486.30 160.30 o 0 13 1 1348.68 1451.17 157.96 o 1 13 1 105.94 327.95 163.80 o 2 13 1 104.22 166.60 178.09 o 3 13 1 23.87 -51.89 168.89 o 4 13 1 186.48 -60.48 197.56 o 5 13 1 92.50 46.71 204.20 o 6 13 1 4.34 231.69 185.96 o -3 14 1 364.80 385.81 191.93 o -2 14 1 2583.73 2601.78 196.68 o -1 14 1 577.28 833.97 168.08 o 0 14 1 367.10 477.27 179.90 o 1 14 1 7.98 191.69 173.02 o 2 14 1 222.66 -5.36 179.84 o 3 14 1 957.62 1107.78 191.85 o -13 0 2 210.25 142.13 264.65 o -12 0 2 512.32 509.71 230.36 o -11 0 2 8857.89 8031.65 186.80 o -10 0 2 3.24 -61.13 180.20 o -9 0 2 2998.36 2845.95 172.54 o -8 0 2 1452.30 1358.04 156.96 o -6 0 2 1479.01 1611.59 125.23 o -5 0 2 2971.33 3030.76 117.94 o 5 0 2 91.57 214.87 175.83 o 6 0 2 1598.24 1688.09 198.82 o 7 0 2 20.41 122.61 171.82 o 9 0 2 169.89 329.41 181.22 o 10 0 2 2.87 154.87 166.77 o 12 0 2 11.74 369.82 293.35 o 13 0 2 865.90 1131.09 312.15 o -13 1 2 21.09 10.48 171.72 o -12 1 2 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