#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:22 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180841 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017244.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_2017244_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 72.904 _cell_angle_beta 78.950 _cell_angle_gamma 76.978 _cell_length_a 8.4461 _cell_length_b 8.9003 _cell_length_c 9.7427 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.7710 _cod_data_source_file gd3293IIIasup4.hkl _cod_data_source_block IIIa #BEGIN Tags that were not found in dictionaries: _shelx_title ' al2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.65 _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 1281.85 1294.41 21.37 o 2 0 0 6301.31 6849.68 159.29 o 3 0 0 1328.90 1333.46 31.44 o 4 0 0 2586.76 2501.46 59.01 o 5 0 0 2879.87 2891.05 68.08 o 6 0 0 115.53 122.31 4.69 o 7 0 0 142.16 142.83 5.44 o 8 0 0 299.37 310.93 11.63 o 9 0 0 416.00 446.64 15.66 o 10 0 0 214.99 217.69 11.95 o -10 1 0 6.25 8.98 8.16 o -9 1 0 283.95 278.56 16.25 o -8 1 0 198.46 208.22 10.29 o -7 1 0 437.66 426.47 14.13 o -6 1 0 7.05 5.35 2.16 o -5 1 0 1144.93 1031.00 29.62 o -4 1 0 4027.67 3716.26 103.63 o -3 1 0 4.29 7.65 1.96 o -2 1 0 132.47 164.67 3.67 o -1 1 0 351.49 370.39 7.73 o 0 1 0 3964.62 3830.36 106.79 o 1 1 0 4554.64 4114.91 126.22 o 2 1 0 1228.31 1283.04 28.00 o 3 1 0 880.73 878.90 32.53 o 4 1 0 2.70 0.68 1.74 o 5 1 0 7930.43 7637.88 279.66 o 6 1 0 134.38 140.27 5.15 o 7 1 0 40.78 42.45 3.98 o 8 1 0 484.53 525.23 14.08 o 9 1 0 159.86 176.96 9.50 o 10 1 0 322.92 304.09 18.96 o -10 2 0 69.94 69.17 9.90 o -9 2 0 69.19 78.40 10.23 o -8 2 0 511.68 508.31 17.15 o -7 2 0 427.43 420.19 14.11 o -6 2 0 1612.49 1466.54 65.56 o -5 2 0 74.44 81.55 3.72 o -4 2 0 1143.65 1074.45 25.69 o -3 2 0 1128.34 1199.95 24.98 o -2 2 0 1227.61 1178.03 24.44 o -1 2 0 84.33 113.67 5.25 o 0 2 0 2409.40 2562.90 60.03 o 1 2 0 18421.04 17051.90 1294.17 o 2 2 0 1750.26 1825.59 44.34 o 3 2 0 248.39 260.68 15.04 o 4 2 0 38.56 28.33 2.57 o 5 2 0 1986.18 1926.61 48.72 o 6 2 0 2049.17 1958.84 46.14 o 7 2 0 99.63 98.12 5.29 o 8 2 0 44.60 47.94 4.79 o 9 2 0 34.54 32.69 10.34 o 10 2 0 324.30 354.08 22.69 o -9 3 0 18.38 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4 0 1270.58 1247.72 40.49 o 8 4 0 65.00 57.47 8.00 o 9 4 0 29.86 29.76 8.18 o 10 4 0 20.97 34.68 13.50 o -8 5 0 1.57 0.46 6.87 o -7 5 0 258.02 275.94 12.62 o -6 5 0 0.18 -1.46 4.66 o -5 5 0 1184.12 1150.91 44.07 o -4 5 0 96.32 107.66 6.20 o -3 5 0 550.61 568.98 17.35 o -2 5 0 4011.53 3936.11 135.13 o -1 5 0 83.45 74.32 3.74 o 0 5 0 2599.41 2604.24 61.02 o 1 5 0 0.04 1.09 1.85 o 2 5 0 3092.83 3161.90 95.40 o 3 5 0 1052.99 1006.07 51.59 o 4 5 0 3894.38 3636.16 113.11 o 5 5 0 19.29 24.46 6.06 o 6 5 0 32.73 36.30 9.69 o 7 5 0 1743.45 1704.98 54.63 o 8 5 0 35.55 41.85 7.74 o 9 5 0 70.03 77.96 10.51 o 10 5 0 22.58 19.50 10.24 o -7 6 0 1.49 -1.00 5.89 o -6 6 0 574.47 599.10 20.39 o -5 6 0 256.49 270.66 16.13 o -4 6 0 1195.97 1162.64 34.02 o -3 6 0 131.75 131.71 6.82 o -2 6 0 1747.43 1739.78 41.57 o -1 6 0 16.71 9.28 3.21 o 0 6 0 3001.32 2897.71 68.59 o 1 6 0 445.82 396.14 11.10 o 2 6 0 573.27 585.37 14.52 o 3 6 0 2782.87 2714.02 84.93 o 4 6 0 11.70 11.43 5.17 o 5 6 0 608.25 615.65 24.17 o 6 6 0 100.18 118.18 16.92 o 7 6 0 596.70 566.30 28.46 o 8 6 0 664.55 743.54 38.45 o 9 6 0 152.18 136.70 11.65 o -6 7 0 2.95 -5.24 6.96 o -5 7 0 0.05 5.88 6.08 o -4 7 0 826.40 836.99 25.60 o -3 7 0 175.97 189.88 9.02 o -2 7 0 15.92 23.60 5.02 o -1 7 0 1641.25 1574.39 37.91 o 0 7 0 47.31 46.09 6.35 o 1 7 0 1207.66 1137.73 27.49 o 2 7 0 175.41 171.60 16.32 o 3 7 0 1118.25 1053.90 34.51 o 4 7 0 8.23 13.92 5.68 o 5 7 0 799.25 781.05 26.70 o 6 7 0 6.00 8.03 20.50 o 7 7 0 40.53 59.58 17.80 o 8 7 0 554.39 578.64 43.68 o 9 7 0 0.08 -5.01 8.76 o -5 8 0 179.56 191.93 12.20 o -4 8 0 545.77 571.10 32.22 o -3 8 0 802.82 842.00 25.81 o -2 8 0 0.42 8.32 5.52 o -1 8 0 547.85 572.97 18.04 o 0 8 0 172.08 187.27 8.61 o 1 8 0 2448.24 2490.27 78.36 o 2 8 0 768.34 773.40 26.48 o 3 8 0 99.25 102.14 8.32 o 4 8 0 1211.77 1153.37 37.86 o 5 8 0 150.21 152.51 17.84 o 6 8 0 686.77 696.42 30.96 o 7 8 0 5.97 14.01 14.00 o 8 8 0 152.75 171.46 18.94 o -4 9 0 40.76 45.40 8.96 o -3 9 0 751.68 781.96 24.92 o -2 9 0 3.13 -0.38 5.97 o -1 9 0 83.59 81.98 12.77 o 0 9 0 844.73 870.29 29.54 o 1 9 0 377.11 393.90 27.86 o 2 9 0 709.21 717.03 25.01 o 3 9 0 20.31 34.03 12.31 o 4 9 0 503.33 512.11 35.38 o 5 9 0 202.25 226.36 13.80 o 6 9 0 724.78 707.65 42.28 o 7 9 0 33.61 35.36 19.40 o -2 10 0 384.04 356.85 23.88 o -1 10 0 48.54 43.26 13.15 o 0 10 0 108.82 111.05 15.46 o 1 10 0 27.08 21.65 11.46 o 2 10 0 1086.19 1133.21 38.13 o 3 10 0 174.85 203.25 32.09 o 4 10 0 3.89 -1.87 11.42 o 5 10 0 364.66 389.99 27.80 o 6 10 0 41.26 62.70 27.07 o 2 11 0 273.26 314.17 17.17 o -5 -10 1 4.10 32.53 35.47 o -4 -10 1 139.28 146.02 22.92 o -3 -10 1 30.82 52.92 13.38 o -2 -10 1 990.00 1019.55 35.06 o -1 -10 1 229.52 263.71 18.71 o 0 -10 1 7.76 6.00 11.15 o 1 -10 1 268.75 258.10 20.53 o 2 -10 1 176.06 147.51 19.03 o -7 -9 1 25.62 45.71 19.48 o -6 -9 1 753.31 728.61 27.03 o -5 -9 1 170.49 175.88 23.80 o -4 -9 1 24.43 35.71 24.67 o -3 -9 1 221.80 256.16 13.81 o -2 -9 1 216.56 216.47 16.52 o -1 -9 1 1394.18 1332.73 43.48 o 0 -9 1 42.75 49.65 8.60 o 1 -9 1 70.32 60.95 11.42 o 2 -9 1 111.71 122.79 8.98 o 3 -9 1 341.79 343.16 14.16 o 4 -9 1 113.24 118.07 10.92 o -8 -8 1 198.60 224.65 26.80 o -7 -8 1 30.90 42.63 20.59 o -6 -8 1 174.88 192.60 17.28 o -5 -8 1 960.84 976.95 33.27 o -4 -8 1 292.42 291.01 20.15 o -3 -8 1 2.59 4.53 6.27 o -2 -8 1 396.45 395.81 15.60 o -1 -8 1 1558.66 1493.77 67.83 o 0 -8 1 1046.78 1039.39 25.78 o 1 -8 1 6.06 8.35 8.62 o 2 -8 1 29.72 36.16 6.35 o 3 -8 1 324.01 317.57 12.43 o 4 -8 1 787.69 811.22 25.71 o 5 -8 1 47.41 52.16 8.86 o -9 -7 1 88.52 112.00 13.47 o -8 -7 1 275.38 326.14 16.88 o -7 -7 1 0.48 -6.11 6.11 o -6 -7 1 0.93 8.92 16.00 o -5 -7 1 1867.49 1816.79 88.46 o -4 -7 1 443.55 445.76 17.00 o -3 -7 1 212.19 200.88 18.92 o -2 -7 1 282.73 274.56 20.76 o -1 -7 1 644.62 620.82 15.63 o 0 -7 1 4389.63 4259.30 114.37 o 1 -7 1 6.18 0.17 8.21 o 2 -7 1 19.81 13.91 4.23 o 3 -7 1 160.57 168.44 8.48 o 4 -7 1 964.21 940.72 28.25 o 5 -7 1 396.58 409.01 15.42 o 6 -7 1 21.58 9.34 7.48 o -9 -6 1 509.51 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