#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017242.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_2017242_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 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 101.861 _cell_angle_gamma 90.000 _cell_length_a 11.4093 _cell_length_b 11.3589 _cell_length_c 24.1758 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.8293 _[local]_cod_data_source_file gd3293Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' al10 A. Lari (Ak Gleiter) in C2/c auf Bruker APEX' _shelx_refln_list_code 4 _shelx_f_calc_maximum 500.10 _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 250095.47 257746.67 3760.95 o 4 0 0 98.51 94.65 79.12 o 6 0 0 1024.19 1084.47 118.85 o 8 0 0 2778.96 2686.64 173.58 o 10 0 0 1790.65 1615.56 278.01 o 12 0 0 792.59 1384.38 569.61 o 3 1 0 24960.46 26239.28 345.26 o 5 1 0 2570.81 2385.09 81.47 o 7 1 0 441.87 668.00 89.26 o 9 1 0 839.30 917.56 132.80 o 11 1 0 1094.55 1181.10 198.52 o 13 1 0 32.53 294.16 291.50 o 0 2 0 22394.73 23864.90 520.87 o 2 2 0 5106.54 4672.47 152.61 o 4 2 0 73432.64 74045.85 914.41 o 6 2 0 504.01 331.24 84.18 o 8 2 0 651.25 811.48 88.09 o 10 2 0 2689.41 2996.12 219.75 o 12 2 0 1131.07 1315.88 214.41 o 1 3 0 161991.42 168497.56 2181.20 o 3 3 0 65711.00 69403.40 937.85 o 5 3 0 5.01 50.52 135.90 o 7 3 0 687.00 788.92 108.81 o 9 3 0 1623.13 1453.44 246.64 o 11 3 0 674.33 1247.49 226.99 o 13 3 0 253.08 646.91 287.17 o 0 4 0 26958.19 27083.79 513.87 o 2 4 0 13501.12 12810.38 200.99 o 4 4 0 461.27 302.89 74.10 o 6 4 0 17617.40 18151.11 335.64 o 8 4 0 3621.54 4097.81 188.68 o 10 4 0 303.84 519.34 140.30 o 12 4 0 8.85 61.85 255.21 o 1 5 0 7157.01 6810.14 154.64 o 3 5 0 193.97 402.19 93.54 o 5 5 0 29083.51 28451.83 414.04 o 7 5 0 12.60 28.20 60.25 o 9 5 0 488.86 530.77 145.81 o 11 5 0 1020.84 810.92 246.01 o 0 6 0 16188.22 16545.76 379.51 o 2 6 0 30494.12 32399.94 491.61 o 4 6 0 37707.07 38628.88 532.34 o 6 6 0 20210.14 18709.83 804.74 o 8 6 0 120.12 68.10 78.70 o 10 6 0 2955.41 3039.48 184.98 o 12 6 0 1692.68 1473.60 272.00 o 1 7 0 33.89 -83.59 83.59 o 3 7 0 1064.55 1127.10 104.56 o 5 7 0 3086.86 2812.70 131.43 o 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18370.52 19026.43 334.25 o -3 1 1 236769.64 244356.33 3496.70 o 1 1 1 9558.63 9735.52 286.85 o 3 1 1 793.59 841.38 59.64 o 5 1 1 2.40 55.14 53.62 o 7 1 1 1951.19 1782.40 99.23 o 9 1 1 10924.16 11460.79 388.49 o 11 1 1 124.41 425.52 196.07 o 13 1 1 2812.92 2800.76 263.12 o -12 2 1 1350.85 1423.38 256.33 o -10 2 1 1346.72 1469.10 195.39 o -8 2 1 3521.52 4030.64 155.13 o -6 2 1 25286.91 26426.69 384.81 o -4 2 1 7577.90 7395.17 177.27 o -2 2 1 216919.94 232655.97 2731.56 o 0 2 1 225020.25 236954.14 2963.70 o 2 2 1 119176.48 128517.75 1867.56 o 4 2 1 145.88 109.90 64.91 o 6 2 1 4788.18 4552.91 150.57 o 8 2 1 10504.71 10596.59 217.34 o 10 2 1 6.90 -173.47 173.47 o 12 2 1 145.61 5.34 209.53 o -13 3 1 64.18 -169.89 291.82 o -11 3 1 3.01 246.73 233.76 o -9 3 1 243.04 74.17 136.83 o -7 3 1 22914.67 23210.96 370.20 o -5 3 1 73174.08 73425.55 1015.30 o -3 3 1 44577.32 45111.60 573.04 o -1 3 1 93540.75 98622.32 1292.85 o 1 3 1 44990.19 46510.54 577.60 o 3 3 1 6215.56 6586.72 146.16 o 5 3 1 810.87 647.80 80.53 o 7 3 1 3960.51 3823.41 137.51 o 9 3 1 634.90 948.64 146.66 o 11 3 1 111.56 32.09 193.01 o 13 3 1 541.78 631.65 230.02 o -12 4 1 357.80 672.03 279.32 o -10 4 1 25.44 -140.35 140.35 o -8 4 1 13.89 131.08 117.17 o -6 4 1 25384.87 25464.27 478.68 o -4 4 1 48225.07 50309.67 649.74 o -2 4 1 2390.87 2187.34 83.13 o 0 4 1 1440.57 1623.92 117.93 o 2 4 1 58477.19 59963.59 819.04 o 4 4 1 6436.76 6288.85 165.04 o 6 4 1 759.59 888.89 102.54 o 8 4 1 3329.54 3390.40 180.39 o 10 4 1 6532.62 6358.38 356.97 o 12 4 1 4653.30 4591.69 286.76 o -11 5 1 1955.35 2344.18 249.57 o -9 5 1 3855.28 4037.41 191.64 o -7 5 1 2059.08 2147.91 172.82 o -5 5 1 82.78 57.67 91.00 o -3 5 1 876.01 912.96 79.75 o -1 5 1 14220.87 14705.01 251.55 o 1 5 1 43213.49 43486.86 563.85 o 3 5 1 85357.68 88496.11 1198.12 o 5 5 1 7012.57 6831.57 210.85 o 7 5 1 2632.07 2578.92 140.05 o 9 5 1 1611.66 1490.70 166.25 o 11 5 1 3.98 -62.41 192.18 o -12 6 1 316.00 336.17 257.09 o -10 6 1 3.19 157.77 165.00 o -8 6 1 7662.11 7667.52 327.62 o -6 6 1 6966.23 6981.61 184.46 o -4 6 1 0.74 -15.28 88.49 o -2 6 1 8204.80 8144.40 166.82 o 0 6 1 1654.64 1760.25 100.12 o 2 6 1 31159.69 31331.57 477.52 o 4 6 1 3617.40 3872.64 132.50 o 6 6 1 3371.88 3385.35 143.55 o 8 6 1 97.27 316.11 133.46 o 10 6 1 2.39 313.08 146.67 o -11 7 1 3.91 284.52 224.51 o -9 7 1 62.87 234.08 147.98 o -7 7 1 523.60 405.20 138.06 o -5 7 1 444.00 544.93 105.50 o -3 7 1 1304.31 1495.23 104.27 o -1 7 1 140.29 19.77 56.09 o 1 7 1 5396.50 5390.10 151.04 o 3 7 1 1315.28 1522.62 223.30 o 5 7 1 3612.40 3901.21 147.61 o 7 7 1 3486.88 3957.27 211.57 o 9 7 1 3397.99 3724.28 215.41 o 11 7 1 1.09 -45.54 454.98 o -10 8 1 2348.91 2163.33 312.35 o -8 8 1 3.52 244.92 159.51 o -6 8 1 20.79 153.21 106.86 o -4 8 1 243.73 302.36 103.19 o -2 8 1 2010.34 1977.26 114.89 o 0 8 1 3117.10 3209.59 159.16 o 2 8 1 1144.00 1272.15 106.55 o 4 8 1 12436.26 12314.79 247.87 o 6 8 1 6007.56 5765.68 178.38 o 8 8 1 1129.05 1392.53 147.67 o 10 8 1 2207.33 2346.15 239.59 o -9 9 1 1948.98 2348.47 247.49 o -7 9 1 1586.77 1631.11 236.21 o -5 9 1 1542.89 1432.59 168.52 o -3 9 1 8196.12 7910.52 232.60 o -1 9 1 1514.67 1518.49 166.89 o 1 9 1 264.83 290.02 135.70 o 3 9 1 5508.09 5454.08 252.32 o 5 9 1 1.10 -30.95 125.22 o 7 9 1 1870.57 2149.15 167.22 o 9 9 1 33.85 252.38 306.39 o -8 10 1 11.72 69.60 209.12 o -6 10 1 434.37 339.80 166.46 o -4 10 1 1166.43 1212.51 166.95 o -2 10 1 858.52 696.04 159.02 o 0 10 1 1571.14 1865.27 176.24 o 2 10 1 230.97 232.63 150.12 o 4 10 1 38.66 228.50 146.46 o 6 10 1 109.20 27.26 139.82 o 8 10 1 162.30 638.05 262.05 o -7 11 1 262.26 492.35 311.77 o -5 11 1 459.47 752.52 208.38 o -3 11 1 71.15 38.83 159.95 o -1 11 1 856.85 435.75 200.04 o 1 11 1 1336.41 1411.92 178.71 o 3 11 1 118.10 -94.47 94.47 o 5 11 1 1195.93 1416.12 268.86 o 7 11 1 2521.45 2909.41 728.79 o -6 12 1 172.99 114.68 200.47 o -4 12 1 151.79 403.97 219.12 o -2 12 1 0.01 -105.51 157.91 o 0 12 1 89.90 -162.75 162.75 o 2 12 1 17.17 156.35 187.54 o 4 12 1 164.05 51.79 165.73 o 6 12 1 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