#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:22 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180841 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017243.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_2017243_Fobs loop_ _publ_author_name 'Lari, Alberth' 'Rominger, Frank' 'Gleiter, Rolf' _publ_section_title ; Similarities and differences between bis[2-(bromomethyl)phenyl] diselenide, bis[2-(chloromethyl)phenyl] diselenide and bis[2-(hydroxymethyl)phenyl] diselenide ; _journal_coeditor_code GD3293 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o400 _journal_page_last o403 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.388 _cell_angle_beta 95.287 _cell_angle_gamma 90.610 _cell_length_a 7.9160 _cell_length_b 8.0215 _cell_length_c 23.4689 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7717 _cod_data_source_file gd3293IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' al21 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.53 _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' 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 1497.46 1513.33 28.77 o 2 0 0 1140.17 1195.66 38.31 o 3 0 0 8249.75 7757.19 277.65 o 4 0 0 774.04 828.35 37.95 o 5 0 0 4955.04 4967.78 252.22 o 6 0 0 3686.56 3649.58 116.52 o 7 0 0 2702.93 2787.16 138.11 o 8 0 0 179.09 207.42 53.89 o 9 0 0 10.09 -25.00 57.02 o 10 0 0 320.58 221.25 110.28 o -10 1 0 128.53 237.10 75.04 o -9 1 0 68.33 47.81 52.20 o -8 1 0 1234.68 1299.65 97.36 o -7 1 0 232.81 259.85 33.82 o -6 1 0 1419.02 1407.81 62.53 o -5 1 0 602.26 662.89 34.30 o -4 1 0 16771.30 16766.48 410.74 o -3 1 0 1825.07 1908.67 54.45 o -2 1 0 6680.52 7354.38 336.61 o -1 1 0 1889.53 2026.66 43.86 o 0 1 0 2260.93 2398.71 49.20 o 1 1 0 47764.12 44658.09 1239.82 o 2 1 0 2135.78 2172.14 72.75 o 3 1 0 8782.61 8932.50 406.80 o 4 1 0 12308.19 11496.98 527.59 o 5 1 0 1737.67 1852.98 66.88 o 6 1 0 597.80 649.44 42.94 o 7 1 0 2677.85 2735.14 139.62 o 8 1 0 3080.12 3548.46 174.02 o 9 1 0 3.60 -3.78 51.73 o 10 1 0 66.35 145.79 112.15 o -10 2 0 910.78 1073.48 160.12 o -9 2 0 59.16 4.08 77.88 o -8 2 0 177.53 152.72 49.44 o -7 2 0 141.09 126.64 51.88 o -6 2 0 1105.50 1095.20 50.18 o -5 2 0 2945.58 2929.55 132.33 o -4 2 0 5126.89 5015.97 194.29 o -3 2 0 26935.97 25408.23 617.94 o -2 2 0 2508.72 2587.42 95.63 o -1 2 0 13196.46 13607.22 333.24 o 0 2 0 23491.20 23843.16 496.76 o 1 2 0 275.69 259.24 18.97 o 2 2 0 10085.11 9325.29 308.73 o 3 2 0 2454.03 2278.41 112.34 o 4 2 0 1537.91 1493.21 78.33 o 5 2 0 6122.55 6020.07 514.31 o 6 2 0 120.67 207.47 45.60 o 7 2 0 93.11 97.91 89.40 o 8 2 0 1170.03 1165.11 153.89 o 9 2 0 638.40 856.56 161.68 o -9 3 0 944.49 917.32 92.12 o -8 3 0 90.44 195.58 51.75 o -7 3 0 340.40 375.87 39.38 o -6 3 0 398.26 445.93 36.07 o -5 3 0 1806.59 1954.50 99.22 o -4 3 0 287.61 300.08 30.30 o -3 3 0 16449.81 14545.84 506.47 o -2 3 0 25576.69 23654.36 934.17 o -1 3 0 3551.78 3447.68 100.48 o 0 3 0 418.11 451.41 27.60 o 1 3 0 11238.23 10207.98 361.49 o 2 3 0 448.93 423.35 33.26 o 3 3 0 3474.52 3584.34 117.03 o 4 3 0 5317.50 4859.37 231.96 o 5 3 0 2627.62 2612.01 105.67 o 6 3 0 1564.21 1768.12 106.83 o 7 3 0 15.92 54.80 62.30 o 8 3 0 182.01 225.54 59.25 o 9 3 0 313.04 369.10 77.10 o -9 4 0 0.34 8.72 92.83 o -8 4 0 201.94 274.79 42.13 o -7 4 0 238.76 409.08 53.07 o -6 4 0 608.16 621.94 51.57 o -5 4 0 3587.24 3679.97 165.86 o -4 4 0 2348.43 2322.23 88.49 o -3 4 0 33.97 8.22 20.12 o -2 4 0 2717.30 2581.28 88.73 o -1 4 0 4179.12 4070.15 169.58 o 0 4 0 6109.51 5988.36 278.18 o 1 4 0 560.12 553.40 34.73 o 2 4 0 4799.17 4486.66 148.37 o 3 4 0 3.37 50.54 21.72 o 4 4 0 883.39 931.34 53.06 o 5 4 0 7841.23 7213.29 267.30 o 6 4 0 1463.54 1520.99 203.11 o 7 4 0 136.40 170.49 52.20 o 8 4 0 82.67 52.50 88.78 o 9 4 0 82.41 322.20 77.30 o -9 5 0 276.39 371.33 130.84 o -8 5 0 86.19 172.89 69.17 o -7 5 0 103.32 59.19 80.99 o -6 5 0 1909.92 1978.89 93.39 o -5 5 0 1074.36 1098.23 85.46 o -4 5 0 1364.75 1475.80 73.54 o -3 5 0 11.21 -3.88 30.73 o -2 5 0 3493.13 3515.43 119.75 o -1 5 0 1588.88 1687.10 70.01 o 0 5 0 459.64 472.12 35.94 o 1 5 0 7134.83 6726.50 189.37 o 2 5 0 66.92 36.98 22.09 o 3 5 0 4523.70 4857.90 266.35 o 4 5 0 299.65 337.33 39.35 o 5 5 0 311.26 347.40 69.16 o 6 5 0 1056.02 1107.40 90.91 o 7 5 0 6.24 -64.17 64.17 o 8 5 0 399.69 483.52 79.96 o -8 6 0 502.30 426.78 117.13 o -7 6 0 435.49 462.29 115.88 o -6 6 0 337.15 374.07 59.82 o -5 6 0 2582.19 2576.98 117.23 o -4 6 0 1467.21 1446.46 102.58 o -3 6 0 668.27 649.21 56.69 o -2 6 0 10.68 -15.38 27.32 o -1 6 0 918.61 812.85 97.31 o 0 6 0 1.14 13.06 28.19 o 1 6 0 1939.07 1912.20 79.29 o 2 6 0 4875.37 4935.06 154.35 o 3 6 0 446.34 446.87 44.34 o 4 6 0 4643.25 4901.79 267.90 o 5 6 0 33.60 89.67 45.32 o 6 6 0 53.29 -41.12 77.26 o 7 6 0 20.87 3.78 114.64 o 8 6 0 1.96 141.59 71.79 o -7 7 0 590.15 368.83 131.46 o -6 7 0 147.18 420.55 113.39 o -5 7 0 2.54 99.96 60.52 o -4 7 0 1250.50 1381.74 109.42 o -3 7 0 60.02 46.16 66.04 o -2 7 0 1333.52 1421.40 99.10 o -1 7 0 7.74 51.78 40.22 o 0 7 0 2768.08 2998.51 158.25 o 1 7 0 351.49 433.77 59.05 o 2 7 0 1587.20 1531.71 75.92 o 3 7 0 1567.17 1687.52 173.51 o 4 7 0 116.76 150.81 51.05 o 5 7 0 115.04 134.13 61.06 o 6 7 0 150.52 195.61 89.72 o 7 7 0 209.36 376.16 110.28 o -6 8 0 296.46 451.70 132.08 o -5 8 0 0.45 36.07 127.10 o -4 8 0 127.22 139.69 88.47 o -3 8 0 5.65 -28.32 87.22 o -2 8 0 91.66 143.28 61.76 o -1 8 0 604.07 553.56 73.95 o 0 8 0 1070.49 1076.69 94.13 o 1 8 0 2804.76 2973.61 155.00 o 2 8 0 5.31 41.79 47.87 o 3 8 0 73.96 -39.36 71.65 o 4 8 0 468.02 565.09 110.28 o 5 8 0 137.21 -32.40 79.12 o 6 8 0 42.63 -77.26 77.26 o -5 9 0 386.79 348.90 127.10 o -4 9 0 11.03 76.53 77.53 o -3 9 0 324.20 420.44 86.56 o -2 9 0 180.11 189.47 71.11 o -1 9 0 67.92 -14.95 60.80 o 0 9 0 323.19 250.62 79.30 o 1 9 0 555.52 511.02 77.88 o 2 9 0 566.78 527.74 85.18 o 3 9 0 201.49 407.46 111.52 o 4 9 0 22.23 47.35 85.36 o -2 10 0 779.17 545.13 102.81 o -1 10 0 6.88 -2.53 65.42 o 0 10 0 4.63 46.73 107.78 o 1 10 0 31.88 38.39 71.54 o 2 10 0 101.15 256.30 192.83 o -2 -10 1 75.36 87.05 96.57 o -1 -10 1 117.31 -3.28 145.79 o 0 -10 1 1171.49 1144.59 157.94 o 1 -10 1 329.87 228.10 106.23 o 2 -10 1 126.53 67.94 83.73 o -4 -9 1 181.94 -24.30 84.73 o -3 -9 1 28.16 -69.78 69.78 o -2 -9 1 415.04 471.90 139.56 o -1 -9 1 42.35 86.03 116.82 o 0 -9 1 589.62 490.98 78.61 o 1 -9 1 2117.30 1983.13 136.36 o 2 -9 1 56.12 78.11 61.31 o 3 -9 1 695.30 590.89 91.32 o 4 -9 1 105.79 79.75 100.31 o 5 -9 1 199.93 132.71 106.54 o -6 -8 1 21.89 16.82 95.95 o -5 -8 1 69.02 -7.48 81.62 o -4 -8 1 28.82 97.82 77.88 o -3 -8 1 1467.17 1685.93 115.26 o -2 -8 1 7.63 8.93 62.61 o -1 -8 1 1937.71 1940.80 121.52 o 0 -8 1 0.26 16.50 45.37 o 1 -8 1 151.34 192.36 57.04 o 2 -8 1 1256.09 1271.39 135.51 o 3 -8 1 134.88 54.16 60.04 o 4 -8 1 490.56 651.03 89.42 o 5 -8 1 1260.69 1174.41 165.73 o 6 -8 1 270.34 147.66 118.38 o -7 -7 1 159.59 234.68 105.29 o -6 -7 1 12.18 -65.10 75.39 o -5 -7 1 263.74 283.41 172.58 o -4 -7 1 13.34 45.47 100.93 o -3 -7 1 782.07 784.89 58.57 o -2 -7 1 805.20 814.39 56.85 o -1 -7 1 507.53 524.50 46.72 o 0 -7 1 2564.91 2519.54 114.98 o 1 -7 1 1231.49 1310.45 90.97 o 2 -7 1 109.45 186.36 54.98 o 3 -7 1 669.50 691.35 108.41 o 4 -7 1 272.46 316.62 65.73 o 5 -7 1 204.61 212.72 64.65 o 6 -7 1 710.62 664.15 127.10 o 7 -7 1 161.22 -16.82 92.21 o -8 -6 1 193.82 71.03 98.75 o -7 -6 1 9.70 -22.90 54.58 o -6 -6 1 536.26 467.69 85.04 o -5 -6 1 1280.72 1298.83 97.19 o -4 -6 1 4740.49 4937.25 191.87 o -3 -6 1 14.96 43.04 30.17 o -2 -6 1 1184.47 1175.04 62.11 o -1 -6 1 2179.56 2181.60 86.08 o 0 -6 1 6124.53 5827.82 173.39 o 1 -6 1 2294.34 2280.51 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1670.79 64.34 o -1 -4 1 10363.85 10219.46 265.02 o 0 -4 1 3184.78 3300.72 127.47 o 1 -4 1 3377.61 3353.50 130.79 o 2 -4 1 17647.81 17318.21 436.57 o 3 -4 1 395.22 491.44 45.85 o 4 -4 1 12154.40 11886.19 355.96 o 5 -4 1 92.75 105.66 30.02 o 6 -4 1 568.93 577.80 68.84 o 7 -4 1 1433.53 1422.43 68.06 o 8 -4 1 35.60 85.86 39.97 o -9 -3 1 16.64 -2.06 76.63 o -8 -3 1 105.46 99.06 55.95 o -7 -3 1 4321.96 4824.52 347.65 o -6 -3 1 1217.08 1185.50 87.44 o -5 -3 1 182.75 133.70 24.76 o -4 -3 1 6245.36 6431.22 221.08 o -3 -3 1 3398.59 3380.42 186.39 o -2 -3 1 11707.54 11282.99 286.34 o -1 -3 1 5.48 23.52 13.97 o 0 -3 1 29243.72 30050.77 1278.01 o 1 -3 1 969.41 1054.65 44.09 o 2 -3 1 24.21 113.24 24.38 o 3 -3 1 21201.24 19731.75 490.68 o 4 -3 1 466.86 479.26 47.73 o 5 -3 1 10484.46 9620.78 258.89 o 6 -3 1 3059.18 3031.46 93.96 o 7 -3 1 1972.88 2009.72 76.20 o 8 -3 1 1251.69 1401.18 166.35 o 9 -3 1 63.86 203.11 95.95 o -9 -2 1 123.23 72.64 62.61 o -8 -2 1 78.48 27.26 59.81 o -7 -2 1 4.11 -14.40 41.00 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84.43 o 1 -1 28 102.85 65.73 173.20 o 2 -1 28 124.17 270.74 90.48 o 3 -1 28 198.86 241.96 96.24 o -4 0 28 220.86 223.36 81.50 o -3 0 28 936.08 1099.03 158.25 o -2 0 28 6.82 135.20 106.54 o -1 0 28 61.24 113.39 109.65 o 0 0 28 668.43 756.98 138.31 o 1 0 28 154.51 192.52 103.42 o 2 0 28 0.16 -9.97 97.19 o -3 1 28 20.08 9.02 71.12 o -2 1 28 295.13 142.05 110.90 o -1 1 28 0.90 -29.91 90.96 o 0 1 28 223.37 411.82 127.72 o 1 1 28 272.98 201.24 115.88 o 2 1 28 154.01 348.90 137.69 o -3 2 28 80.84 27.18 183.79 o -2 2 28 14.66 -33.64 109.65 o -1 2 28 5.60 194.39 134.57 o 0 2 28 69.76 197.50 121.49 o 1 2 28 228.36 491.57 142.67 o -2 -4 29 106.04 -54.83 125.23 o -1 -4 29 1.82 178.56 83.98 o 0 -4 29 198.83 194.30 121.18 o -3 -3 29 776.08 470.39 157.00 o -2 -3 29 66.11 47.79 109.34 o -1 -3 29 33.56 -23.52 131.77 o 0 -3 29 140.54 102.00 75.93 o 1 -3 29 0.86 102.23 134.89 o -3 -2 29 199.01 293.45 148.28 o -2 -2 29 827.45 969.79 112.41 o -1 -2 29 0.10 -119.00 119.00 o 0 -2 29 15.66 -61.94 61.94 o 1 -2 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