#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012342.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_2012342_Fobs loop_ _publ_author_name 'Eriksson, Johan' 'Eriksson, Lars' _publ_section_title ; 2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol, 2,2',6-tribromo-4,4'-propane-2,2-diyldiphenol and 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1308 _journal_page_last 1312 _journal_volume 57 _journal_year 2001 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.0038 _cell_length_b 12.0038 _cell_length_c 11.6183 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8141 _[local]_cod_data_source_file os1139IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' OS1139 (III)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.56 _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' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 0 2 0 176.20 248.82 297.38 o 1 2 0 8774.24 9974.73 354.66 o 2 2 0 2537.61 3006.23 397.33 o 1 3 0 28836.21 30091.43 451.74 o 2 3 0 140.85 167.60 264.43 o 3 3 0 2047.38 1887.56 294.92 o 0 4 0 58837.29 61701.55 1956.69 o 1 4 0 2548.76 2756.00 190.66 o 2 4 0 1731.50 1670.28 208.60 o 3 4 0 676.90 595.27 196.90 o 4 4 0 8438.90 8425.45 578.89 o 1 5 0 4163.21 4263.37 180.55 o 2 5 0 8097.74 8487.97 237.45 o 3 5 0 5121.46 4937.23 204.35 o 4 5 0 87.33 64.01 168.00 o 5 5 0 305.34 505.27 247.01 o 0 6 0 2743.08 2833.16 237.33 o 1 6 0 6422.23 6230.46 178.57 o 2 6 0 2444.64 2365.70 166.31 o 3 6 0 930.36 857.00 160.78 o 4 6 0 386.95 448.23 163.02 o 5 6 0 2329.29 2013.69 215.57 o 6 6 0 10680.25 10852.58 696.39 o 1 7 0 12325.59 12261.83 245.56 o 2 7 0 7233.42 7234.71 186.14 o 3 7 0 1336.09 1502.36 168.41 o 4 7 0 1662.30 1647.72 202.01 o 5 7 0 7275.59 7431.59 256.13 o 6 7 0 4595.87 4672.85 251.19 o 7 7 0 829.05 1093.17 372.93 o 0 8 0 610.84 582.73 280.78 o 1 8 0 1406.75 1577.04 212.20 o 2 8 0 275.23 412.12 170.46 o 3 8 0 1987.42 2100.49 195.53 o 4 8 0 57.39 320.57 199.70 o 5 8 0 12196.09 12383.19 333.55 o 6 8 0 5.64 -36.35 193.87 o 7 8 0 2631.45 2821.52 232.75 o 8 8 0 203.85 -76.73 366.35 o 1 9 0 2070.23 2195.92 230.34 o 2 9 0 17.75 36.39 211.19 o 3 9 0 219.64 206.96 209.01 o 4 9 0 71.72 114.36 217.03 o 5 9 0 1297.62 1375.43 198.18 o 6 9 0 1185.19 1342.11 242.68 o 7 9 0 165.71 310.94 257.54 o 8 9 0 1097.40 955.82 245.20 o 9 9 0 6.32 2.01 397.73 o 0 10 0 7336.99 7334.72 327.40 o 1 10 0 1086.88 1146.80 196.48 o 2 10 0 1303.86 1443.71 203.34 o 3 10 0 13.70 -16.70 202.83 o 4 10 0 768.43 804.92 228.24 o 5 10 0 473.05 350.37 215.98 o 6 10 0 2517.19 2681.10 240.44 o 7 10 0 1004.21 875.68 284.37 o 8 10 0 140.37 58.08 304.89 o 9 10 0 1555.36 1373.61 338.04 o 10 10 0 16.41 -31.21 531.90 o 1 11 0 2565.26 2741.26 233.08 o 2 11 0 2919.45 3104.41 230.25 o 3 11 0 3.57 -118.32 225.08 o 4 11 0 1251.90 1215.22 260.38 o 5 11 0 388.97 462.13 229.38 o 6 11 0 2453.67 2477.52 303.06 o 7 11 0 19.49 -271.25 361.38 o 8 11 0 255.17 281.56 361.51 o 9 11 0 58.97 -265.95 308.52 o 0 12 0 28.34 51.72 315.09 o 1 12 0 1404.39 1344.15 195.26 o 2 12 0 95.50 53.27 213.25 o 3 12 0 201.64 254.76 306.93 o 4 12 0 6.13 2.53 278.08 o 5 12 0 2937.41 3267.82 279.51 o 6 12 0 316.52 302.27 293.12 o 7 12 0 335.03 1055.25 306.65 o 8 12 0 290.28 -198.22 335.13 o 1 13 0 743.15 818.78 291.29 o 2 13 0 444.31 427.87 250.46 o 3 13 0 285.63 188.67 251.61 o 4 13 0 536.88 574.26 285.50 o 5 13 0 572.28 500.73 307.62 o 6 13 0 663.96 514.68 278.73 o 0 14 0 575.60 667.90 403.78 o 1 14 0 10.15 -88.80 273.34 o 2 14 0 16.20 499.62 261.21 o 3 14 0 4.70 194.32 302.99 o 4 14 0 173.73 115.73 303.36 o 0 1 1 724.79 -82.64 138.63 o 1 1 1 348.66 209.27 192.90 o -1 2 1 2143.58 2505.28 307.76 o 0 2 1 1157.22 1326.53 248.04 o 1 2 1 2516.87 2909.60 289.07 o 2 2 1 26602.39 28538.74 517.06 o -2 3 1 3348.70 3322.29 251.13 o -1 3 1 21804.94 22676.33 353.69 o 0 3 1 16695.33 17161.00 324.50 o 1 3 1 23690.45 25024.55 381.70 o 2 3 1 2946.30 2916.85 248.22 o 3 3 1 40959.24 41767.96 741.33 o -3 4 1 16926.89 16299.87 296.90 o -2 4 1 12175.98 11477.46 267.88 o -1 4 1 7947.81 8001.17 238.13 o 0 4 1 7757.55 7719.95 226.39 o 1 4 1 7892.13 8004.29 235.82 o 2 4 1 11857.69 11495.13 259.83 o 3 4 1 18351.04 18050.02 349.33 o 4 4 1 2843.23 3020.51 249.64 o -4 5 1 13280.48 13043.20 252.08 o -3 5 1 3397.04 3401.31 206.09 o -2 5 1 2210.74 1920.24 193.97 o -1 5 1 4983.47 4871.47 196.39 o 0 5 1 20246.43 20265.63 594.30 o 1 5 1 4299.50 4253.91 193.48 o 2 5 1 2309.31 2129.76 184.39 o 3 5 1 3283.41 3504.14 216.37 o 4 5 1 12212.81 12310.69 251.86 o 5 5 1 7.25 30.87 175.23 o -5 6 1 1983.49 2053.20 217.65 o -4 6 1 3860.37 3800.26 183.07 o -3 6 1 9333.07 9520.27 229.83 o -2 6 1 15820.58 16094.41 445.01 o -1 6 1 4269.97 4167.93 176.18 o 0 6 1 3485.90 3585.86 189.18 o 1 6 1 4736.24 4523.24 182.81 o 2 6 1 15976.36 16366.91 296.90 o 3 6 1 9658.67 9584.90 216.57 o 4 6 1 4145.01 4328.89 205.23 o 5 6 1 2078.41 2305.69 239.20 o 6 6 1 1705.46 1788.02 249.69 o -6 7 1 857.86 988.16 212.99 o -5 7 1 1966.12 1689.04 220.84 o -4 7 1 5191.01 5046.74 256.76 o -3 7 1 7862.16 7647.38 199.77 o -2 7 1 2764.62 2637.77 171.08 o -1 7 1 7127.43 6738.82 203.43 o 0 7 1 570.27 575.07 161.61 o 1 7 1 6261.87 6172.12 194.12 o 2 7 1 2420.20 2346.08 188.23 o 3 7 1 7850.73 7858.73 271.64 o 4 7 1 5125.37 5033.62 266.12 o 5 7 1 1877.81 2079.36 211.71 o 6 7 1 740.06 778.77 238.45 o 7 7 1 769.06 956.62 290.59 o -7 8 1 410.43 386.85 211.60 o -6 8 1 641.55 804.60 224.57 o -5 8 1 3460.69 3878.08 266.09 o -4 8 1 904.97 975.62 214.05 o -3 8 1 1157.83 1042.57 224.99 o -2 8 1 5561.33 5690.21 226.20 o -1 8 1 2388.13 2481.06 190.26 o 0 8 1 4276.95 4434.31 219.10 o 1 8 1 2357.82 2289.31 206.25 o 2 8 1 5927.08 6005.41 202.38 o 3 8 1 952.60 1047.15 200.00 o 4 8 1 861.73 1068.92 194.71 o 5 8 1 3531.73 3861.48 215.01 o 6 8 1 770.53 532.90 229.20 o 7 8 1 353.84 304.16 225.05 o 8 8 1 1806.69 1561.52 225.08 o -8 9 1 922.94 349.99 240.64 o -7 9 1 1014.78 655.89 243.38 o -6 9 1 320.61 303.83 250.16 o -5 9 1 884.45 825.04 216.99 o -4 9 1 1176.20 1016.02 220.69 o -3 9 1 554.31 486.64 216.91 o -2 9 1 6535.17 6748.40 217.90 o -1 9 1 1393.77 1480.09 198.70 o 0 9 1 787.89 725.88 202.24 o 1 9 1 1289.75 1419.00 214.21 o 2 9 1 6809.59 6920.06 211.05 o 3 9 1 543.99 381.51 203.75 o 4 9 1 1372.54 1431.81 209.10 o 5 9 1 956.02 1042.54 208.95 o 6 9 1 335.51 453.50 225.76 o 7 9 1 1016.42 706.93 224.92 o 8 9 1 929.10 625.59 239.12 o 9 9 1 1082.49 1077.81 272.09 o -9 10 1 352.38 335.92 330.67 o -8 10 1 1279.33 1310.44 258.14 o -7 10 1 1.56 -7.42 215.33 o -6 10 1 42.44 241.94 201.31 o -5 10 1 22.44 177.22 236.41 o -4 10 1 3033.51 3039.29 248.91 o -3 10 1 2721.44 2799.32 200.67 o -2 10 1 494.83 534.95 167.35 o -1 10 1 2107.74 2094.48 202.95 o 0 10 1 136.15 86.08 194.04 o 1 10 1 2072.68 2057.85 194.55 o 2 10 1 557.84 480.39 178.03 o 3 10 1 2596.50 2467.95 217.93 o 4 10 1 2840.13 2962.83 225.17 o 5 10 1 10.92 127.18 209.21 o 6 10 1 39.69 219.12 206.69 o 7 10 1 7.20 -28.95 229.59 o 8 10 1 1253.45 1141.11 289.28 o 9 10 1 380.14 466.52 306.63 o 10 10 1 54.23 479.64 303.35 o -9 11 1 557.60 575.26 306.25 o -8 11 1 240.63 254.17 365.26 o -7 11 1 27.39 -111.52 270.59 o -6 11 1 171.42 232.00 275.29 o -5 11 1 132.44 167.78 223.33 o -4 11 1 718.61 727.33 202.40 o -3 11 1 120.41 -40.90 207.45 o -2 11 1 1421.78 1289.41 195.15 o -1 11 1 484.80 496.25 201.21 o 0 11 1 230.53 100.84 199.57 o 1 11 1 515.59 736.85 216.69 o 2 11 1 1461.50 1663.30 198.55 o 3 11 1 146.53 251.37 225.41 o 4 11 1 754.75 841.61 200.79 o 5 11 1 186.26 92.44 189.83 o 6 11 1 164.35 -3.91 288.02 o 7 11 1 26.99 231.03 330.21 o 8 11 1 259.81 18.67 332.53 o 9 11 1 581.01 -21.49 338.00 o -8 12 1 356.19 -43.32 290.42 o -7 12 1 13.16 -37.63 306.11 o -6 12 1 221.49 67.65 259.55 o -5 12 1 655.07 478.37 286.46 o -4 12 1 104.34 53.52 261.78 o -3 12 1 464.33 651.79 227.05 o -2 12 1 277.17 428.00 220.93 o -1 12 1 359.66 163.10 223.66 o 0 12 1 345.83 243.67 211.18 o 1 12 1 410.76 570.37 203.89 o 2 12 1 216.66 189.35 210.02 o 3 12 1 462.27 664.30 280.55 o 4 12 1 121.41 -135.21 322.69 o 5 12 1 687.48 691.76 266.38 o 6 12 1 215.68 -138.12 268.49 o 7 12 1 13.15 -297.11 332.16 o 8 12 1 365.90 252.16 364.33 o -6 13 1 22.58 28.61 279.93 o -5 13 1 100.44 191.89 327.34 o -4 13 1 93.11 -104.23 301.05 o -3 13 1 590.37 612.07 245.77 o -2 13 1 1318.74 1664.56 276.33 o -1 13 1 319.30 411.17 252.36 o 0 13 1 4.78 86.84 264.62 o 1 13 1 340.96 335.88 242.21 o 2 13 1 1229.94 1244.35 268.80 o 3 13 1 616.34 301.03 287.79 o 4 13 1 91.41 38.96 284.63 o 5 13 1 91.93 144.72 290.04 o 6 13 1 29.01 151.40 278.13 o -4 14 1 339.34 280.00 331.12 o -3 14 1 826.05 894.63 333.89 o -2 14 1 224.33 141.70 264.74 o -1 14 1 525.02 563.19 275.79 o 0 14 1 31.58 -63.05 241.13 o 1 14 1 550.63 455.43 257.43 o 2 14 1 220.69 373.30 281.58 o 3 14 1 789.30 856.93 307.18 o 4 14 1 381.06 367.07 332.11 o 0 1 2 1397.89 1491.78 258.51 o 1 1 2 11031.50 11906.30 331.93 o -1 2 2 49399.04 52281.59 754.26 o 0 2 2 2125.44 2617.41 286.73 o 1 2 2 43466.24 45431.48 906.08 o 2 2 2 27.08 9.33 230.52 o -2 3 2 38841.55 38553.50 381.59 o -1 3 2 6961.24 7374.35 260.08 o 0 3 2 6345.72 6233.07 270.55 o 1 3 2 7214.96 7443.02 280.27 o 2 3 2 40199.32 40494.29 590.26 o 3 3 2 602.20 713.86 175.22 o -3 4 2 6347.38 6157.10 225.38 o -2 4 2 2045.76 1927.90 190.93 o -1 4 2 3603.22 3439.81 203.15 o 0 4 2 162.40 122.37 194.22 o 1 4 2 4119.83 3955.75 228.75 o 2 4 2 2463.98 2346.45 189.84 o 3 4 2 5798.38 5694.48 221.65 o 4 4 2 533.80 560.21 199.41 o -4 5 2 8526.31 8364.60 209.49 o -3 5 2 2253.13 2140.38 190.65 o -2 5 2 6023.98 5809.53 198.11 o -1 5 2 6889.92 6640.94 206.77 o 0 5 2 946.23 785.32 186.06 o 1 5 2 7348.57 7176.41 202.85 o 2 5 2 6128.60 6033.78 200.93 o 3 5 2 1948.33 1846.17 184.57 o 4 5 2 8213.43 8114.87 215.25 o 5 5 2 11766.42 11768.68 263.99 o -5 6 2 1424.97 1414.05 238.70 o -4 6 2 3598.24 3559.42 184.78 o -3 6 2 4832.60 4660.39 198.92 o -2 6 2 10588.78 10402.04 240.89 o -1 6 2 12059.41 11918.29 289.18 o 0 6 2 1.09 17.35 163.60 o 1 6 2 12089.23 12020.25 191.20 o 2 6 2 10488.07 10375.03 197.59 o 3 6 2 5258.36 5250.25 200.23 o 4 6 2 3294.69 3269.43 191.74 o 5 6 2 1470.96 1374.75 230.97 o 6 6 2 8950.05 9186.50 333.07 o -6 7 2 235.21 264.59 203.86 o -5 7 2 1584.67 1635.92 252.86 o -4 7 2 5221.27 5330.70 227.43 o -3 7 2 1194.05 1342.31 201.96 o -2 7 2 1192.91 1122.30 162.98 o -1 7 2 2121.70 2048.65 161.24 o 0 7 2 12196.56 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