#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209626.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_2209626_Fobs loop_ _publ_author_name 'Vyas, Sandhya M.' 'Parkin, Sean' 'Lehmler, Hans-Joachim' _publ_section_title ; 2,2',3,4,4',5,5'-Heptachlorobiphenyl (PCB 180) ; _journal_coeditor_code OM2021 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2905 _journal_page_last o2906 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.114 _cell_angle_beta 90.032 _cell_angle_gamma 93.685 _cell_length_a 8.0695 _cell_length_b 13.4132 _cell_length_c 13.9965 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high .7704 _[local]_cod_data_source_file om2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k05290 - P1bar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.49 _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 15.47 9.86 1.69 o 2 0 0 2809.97 2816.81 41.63 o 3 0 0 2683.10 2788.72 38.28 o 4 0 0 132.60 138.50 6.19 o 5 0 0 582.26 568.04 26.44 o 6 0 0 3602.03 3672.12 65.41 o 7 0 0 209.92 174.65 11.72 o 8 0 0 512.79 470.29 27.46 o 9 0 0 594.67 599.15 37.45 o 10 0 0 369.70 350.68 35.14 o -10 1 0 51.96 64.50 26.22 o -9 1 0 545.99 553.14 34.96 o -8 1 0 81.76 83.35 14.06 o -7 1 0 314.81 321.06 40.50 o -6 1 0 266.29 295.64 17.44 o -5 1 0 60.98 60.34 3.74 o -4 1 0 3682.59 3672.68 46.29 o -3 1 0 10474.03 10339.54 136.46 o -2 1 0 17.95 37.16 1.59 o -1 1 0 70.03 85.52 1.59 o 0 1 0 152.36 156.41 2.39 o 1 1 0 1058.47 1027.68 13.90 o 2 1 0 96.87 100.43 2.89 o 3 1 0 1530.13 1408.57 22.06 o 4 1 0 956.66 965.42 15.61 o 5 1 0 956.90 912.18 17.88 o 6 1 0 1989.37 1985.84 41.00 o 7 1 0 410.49 387.23 26.44 o 8 1 0 92.39 65.24 11.25 o 9 1 0 832.21 857.61 39.54 o 10 1 0 89.09 73.80 26.57 o -10 2 0 21.32 70.71 36.56 o -9 2 0 234.27 249.45 26.64 o -8 2 0 48.67 32.06 15.91 o -7 2 0 514.49 520.81 13.35 o -6 2 0 643.39 629.43 15.75 o -5 2 0 5376.04 5402.45 78.11 o -4 2 0 2612.26 2820.84 35.92 o -3 2 0 653.24 600.25 8.10 o -2 2 0 2749.26 2633.57 31.35 o -1 2 0 2148.41 2021.92 24.62 o 0 2 0 7292.43 7207.76 97.78 o 1 2 0 .59 3.38 .80 o 2 2 0 445.13 388.14 6.36 o 3 2 0 1769.50 1728.06 25.36 o 4 2 0 2084.73 2120.31 31.34 o 5 2 0 1335.09 1383.68 31.82 o 6 2 0 417.48 400.40 12.96 o 7 2 0 3429.03 3679.30 95.63 o 8 2 0 19.27 11.70 7.88 o 9 2 0 1515.51 1602.58 70.95 o 10 2 0 839.46 874.10 67.13 o -10 3 0 54.08 43.00 23.63 o -9 3 0 1611.41 1810.05 67.01 o -8 3 0 14.00 2.56 13.11 o -7 3 0 51.55 47.18 4.03 o -6 3 0 128.11 112.21 4.92 o -5 3 0 4494.27 4574.73 70.00 o -4 3 0 5054.68 5033.16 57.66 o -3 3 0 2016.64 2034.75 23.07 o -2 3 0 8286.74 7829.20 97.04 o -1 3 0 10385.18 10115.80 121.07 o 0 3 0 395.39 369.85 5.93 o 1 3 0 3056.29 3098.56 45.37 o 2 3 0 1516.14 1498.26 20.81 o 3 3 0 1990.19 2016.97 50.06 o 4 3 0 21236.31 21628.94 347.49 o 5 3 0 185.75 136.14 12.38 o 6 3 0 250.82 258.63 16.35 o 7 3 0 342.45 340.12 14.78 o 8 3 0 658.08 686.80 26.18 o 9 3 0 425.98 419.10 35.27 o 10 3 0 826.25 828.41 55.53 o -10 4 0 114.69 90.60 37.69 o -9 4 0 330.26 301.97 28.92 o -8 4 0 471.74 419.85 24.59 o -7 4 0 7.62 14.04 8.52 o -6 4 0 70.19 62.73 9.00 o -5 4 0 341.10 343.94 12.94 o -4 4 0 2305.88 2507.86 36.22 o -3 4 0 100.78 54.34 2.70 o -2 4 0 480.52 398.29 6.36 o -1 4 0 582.52 541.57 8.10 o 0 4 0 102.47 114.72 2.89 o 1 4 0 23921.74 23335.16 392.72 o 2 4 0 1895.28 1992.21 32.06 o 3 4 0 1570.83 1621.41 20.68 o 4 4 0 186.38 201.29 6.22 o 5 4 0 1820.42 2078.43 44.02 o 6 4 0 2.58 3.75 7.04 o 7 4 0 204.63 218.35 21.38 o 8 4 0 1.19 5.58 9.15 o 9 4 0 503.93 591.97 40.37 o -10 5 0 11.75 5.14 20.98 o -9 5 0 286.23 245.83 25.05 o -8 5 0 415.97 389.98 21.60 o -7 5 0 771.52 801.32 26.75 o -6 5 0 123.61 118.08 10.69 o -5 5 0 2.63 2.41 2.81 o -4 5 0 2903.75 2904.55 37.55 o -3 5 0 3094.69 3225.95 35.69 o -2 5 0 7191.95 7252.09 78.35 o -1 5 0 10.80 3.38 1.59 o 0 5 0 111.57 105.70 5.06 o 1 5 0 5536.36 5496.48 76.50 o 2 5 0 103.48 92.03 3.20 o 3 5 0 364.10 342.51 9.00 o 4 5 0 714.89 736.73 18.56 o 5 5 0 203.43 232.09 15.75 o 6 5 0 573.04 575.27 52.31 o 7 5 0 1229.34 1358.34 115.31 o 8 5 0 17.96 8.61 8.92 o 9 5 0 77.03 85.50 41.63 o -9 6 0 448.62 444.21 32.59 o -8 6 0 3697.63 4023.05 153.57 o -7 6 0 34.65 30.96 10.56 o -6 6 0 434.49 396.11 13.74 o -5 6 0 2022.77 2184.93 35.56 o -4 6 0 908.22 942.94 24.19 o -3 6 0 2063.44 2090.53 33.75 o -2 6 0 7401.13 8262.31 95.68 o -1 6 0 1011.31 1082.56 15.19 o 0 6 0 24737.58 26778.50 355.21 o 1 6 0 349.40 401.60 9.00 o 2 6 0 54.55 65.50 6.75 o 3 6 0 1231.97 1252.95 23.15 o 4 6 0 226.33 238.53 8.68 o 5 6 0 283.44 287.04 9.55 o 6 6 0 1956.62 2009.27 89.44 o 7 6 0 699.26 763.43 36.74 o 8 6 0 747.98 813.39 40.50 o 9 6 0 246.21 166.50 46.13 o -9 7 0 262.26 227.74 24.60 o -8 7 0 2633.14 2886.46 158.07 o -7 7 0 8.05 15.93 9.73 o -6 7 0 142.21 123.16 13.11 o -5 7 0 423.68 395.50 24.75 o -4 7 0 543.63 531.40 12.94 o -3 7 0 1761.73 1773.10 26.11 o -2 7 0 931.79 839.42 15.13 o -1 7 0 1633.47 1683.36 22.98 o 0 7 0 2671.74 2541.37 37.44 o 1 7 0 1220.99 1221.41 20.78 o 2 7 0 2314.78 2294.00 47.24 o 3 7 0 507.45 494.55 15.61 o 4 7 0 23.85 20.52 3.26 o 5 7 0 6.19 8.44 6.40 o 6 7 0 544.36 613.52 31.83 o 7 7 0 558.26 427.51 52.88 o 8 7 0 10.61 2.25 14.63 o 9 7 0 140.07 119.25 41.63 o -9 8 0 406.90 328.25 32.03 o -8 8 0 382.25 310.52 24.18 o -7 8 0 111.46 80.36 11.93 o -6 8 0 506.41 484.21 18.56 o -5 8 0 812.05 876.76 21.43 o -4 8 0 4525.72 4630.79 66.80 o -3 8 0 785.07 727.52 17.03 o -2 8 0 687.29 631.61 24.19 o -1 8 0 35.50 33.20 3.98 o 0 8 0 14.00 8.13 3.51 o 1 8 0 63.84 74.41 11.25 o 2 8 0 4109.21 4115.35 88.14 o 3 8 0 977.62 922.86 29.25 o 4 8 0 .17 -1.86 6.93 o 5 8 0 1176.56 1224.35 44.63 o 6 8 0 2169.51 2346.13 139.50 o 7 8 0 272.69 214.88 41.63 o 8 8 0 34.72 52.88 47.25 o -9 9 0 422.92 400.76 34.21 o -8 9 0 .78 2.04 12.65 o -7 9 0 501.66 452.27 22.27 o -6 9 0 1865.87 1840.72 45.74 o -5 9 0 2091.05 2132.83 45.49 o -4 9 0 1.73 -3.90 6.73 o -3 9 0 224.86 181.91 11.05 o -2 9 0 10.32 8.10 4.50 o -1 9 0 3096.25 3164.02 53.15 o 0 9 0 1699.59 1734.92 53.44 o 1 9 0 187.64 165.59 7.88 o 2 9 0 4450.49 4691.77 192.94 o 3 9 0 1051.36 1062.88 35.57 o 4 9 0 1205.28 1208.17 41.36 o 5 9 0 434.80 441.25 22.29 o 6 9 0 52.70 40.46 19.96 o 7 9 0 664.11 680.64 73.13 o 8 9 0 144.41 183.38 55.13 o -8 10 0 188.84 160.41 23.87 o -7 10 0 587.22 586.42 28.03 o -6 10 0 702.75 739.50 41.63 o -5 10 0 344.13 319.19 17.57 o -4 10 0 .88 12.26 7.53 o -3 10 0 50.55 31.78 7.03 o -2 10 0 197.99 162.47 12.94 o -1 10 0 840.80 788.55 21.81 o 0 10 0 205.48 187.16 15.75 o 1 10 0 89.94 66.50 4.42 o 2 10 0 840.14 834.45 31.68 o 3 10 0 3008.77 2978.21 84.52 o 4 10 0 142.15 114.41 25.31 o 5 10 0 1194.61 1276.08 61.88 o 6 10 0 20.04 52.83 46.69 o 7 10 0 88.62 104.63 42.75 o -8 11 0 1113.23 1187.43 87.75 o -7 11 0 3318.91 3837.44 176.07 o -6 11 0 57.57 64.88 19.79 o -5 11 0 .21 -13.35 13.35 o -4 11 0 4.97 7.18 8.32 o -3 11 0 126.86 113.38 18.00 o -2 11 0 48.98 33.64 22.50 o -1 11 0 1012.50 943.51 28.06 o 0 11 0 806.33 791.53 23.14 o 1 11 0 2301.83 2229.79 127.13 o 2 11 0 1719.25 1692.22 77.06 o 3 11 0 23.16 32.71 14.31 o 4 11 0 17.11 -2.39 12.47 o 5 11 0 97.90 92.79 24.97 o 6 11 0 581.39 653.07 52.49 o 7 11 0 29.26 18.00 40.50 o -7 12 0 82.98 64.57 29.81 o -6 12 0 26.99 43.41 23.06 o -5 12 0 324.76 288.25 23.15 o -4 12 0 67.71 55.24 19.13 o -3 12 0 41.85 9.08 9.15 o -2 12 0 11836.11 12798.92 353.79 o -1 12 0 1319.13 1431.66 47.64 o 0 12 0 107.04 75.19 17.45 o 1 12 0 207.79 218.36 23.79 o 2 12 0 .09 18.96 13.27 o 3 12 0 349.58 357.00 27.46 o 4 12 0 783.77 761.23 38.48 o 5 12 0 133.03 60.95 34.88 o 6 12 0 61.95 62.44 33.22 o -6 13 0 372.81 304.53 58.50 o -5 13 0 1197.26 1260.73 54.81 o -4 13 0 740.21 691.14 31.39 o -3 13 0 178.31 141.45 38.81 o -2 13 0 223.49 213.76 17.67 o -1 13 0 1224.17 1174.57 95.06 o 0 13 0 520.03 477.55 35.88 o 1 13 0 1414.42 1499.87 72.86 o 2 13 0 589.11 603.33 36.16 o 3 13 0 167.80 173.71 55.13 o 4 13 0 988.80 1032.25 55.98 o 5 13 0 135.74 126.09 35.38 o -5 14 0 312.59 340.72 62.44 o -4 14 0 833.29 828.20 44.38 o -3 14 0 858.35 913.99 65.82 o -2 14 0 25.02 9.22 20.64 o -1 14 0 39.20 46.28 23.71 o 0 14 0 823.59 906.10 51.31 o 1 14 0 139.57 107.95 21.62 o 2 14 0 161.97 121.47 24.45 o 3 14 0 975.13 926.11 56.80 o 4 14 0 23.78 52.43 33.70 o -4 15 0 544.16 458.96 49.01 o -3 15 0 1329.99 1491.91 104.68 o -2 15 0 530.69 509.74 67.50 o -1 15 0 105.24 123.47 28.03 o 0 15 0 21.90 10.42 22.16 o 1 15 0 45.82 29.23 20.27 o 2 15 0 3549.51 3800.15 165.57 o 3 15 0 .12 -5.72 23.63 o -2 16 0 100.28 28.07 31.35 o -1 16 0 2670.26 3091.98 181.33 o 0 16 0 .03 -6.38 45.56 o 1 16 0 273.39 177.29 53.44 o -2 -16 1 41.90 32.45 33.75 o -1 -16 1 575.21 503.34 40.35 o 0 -16 1 25.21 16.88 27.84 o 1 -16 1 31.93 -11.50 25.42 o 2 -16 1 32.72 5.63 50.63 o 3 -16 1 .02 .65 26.57 o -3 -15 1 1.08 25.56 23.79 o -2 -15 1 552.26 613.26 78.75 o -1 -15 1 876.26 860.53 51.42 o 0 -15 1 1531.66 1505.75 84.52 o 1 -15 1 19.23 16.81 26.01 o 2 -15 1 153.18 140.93 26.64 o 3 -15 1 145.26 129.93 29.40 o 4 -15 1 358.39 429.61 46.53 o 5 -15 1 668.06 663.67 59.90 o -5 -14 1 917.68 1044.96 83.81 o -4 -14 1 11.80 20.92 47.81 o -3 -14 1 214.56 240.60 68.06 o -2 -14 1 219.73 225.23 28.49 o -1 -14 1 273.96 194.38 26.11 o 0 -14 1 56.03 54.64 25.41 o 1 -14 1 282.12 245.61 31.89 o 2 -14 1 1133.64 1054.63 63.40 o 3 -14 1 740.58 732.03 103.50 o 4 -14 1 1140.40 1224.92 54.35 o 5 -14 1 1194.27 1313.62 55.23 o 6 -14 1 27.25 -2.44 21.00 o -5 -13 1 1803.02 1770.66 114.26 o -4 -13 1 364.60 269.47 52.31 o -3 -13 1 239.02 166.30 22.50 o -2 -13 1 5.30 -3.89 16.65 o -1 -13 1 1075.84 1067.35 113.63 o 0 -13 1 4.61 22.50 16.85 o 1 -13 1 393.43 409.37 40.50 o 2 -13 1 270.58 235.73 60.75 o 3 -13 1 382.91 373.74 25.88 o 4 -13 1 11.60 18.33 15.16 o 5 -13 1 40.72 45.38 19.12 o 6 -13 1 37.64 35.56 32.06 o 7 -13 1 250.60 178.58 32.26 o -6 -12 1 604.28 569.07 46.93 o -5 -12 1 24.75 -15.19 26.44 o -4 -12 1 1344.35 1518.03 54.13 o -3 -12 1 437.04 369.80 27.68 o -2 -12 1 569.85 559.48 31.12 o -1 -12 1 642.13 732.74 42.94 o 0 -12 1 229.47 252.57 17.88 o 1 -12 1 1.99 -5.93 5.93 o 2 -12 1 262.69 203.22 30.38 o 3 -12 1 9.49 2.43 15.75 o 4 -12 1 262.61 267.23 19.01 o 5 -12 1 144.53 143.34 47.25 o 6 -12 1 1198.13 1314.02 55.43 o 7 -12 1 79.10 51.14 20.10 o -7 -11 1 9.49 -15.75 41.63 o -6 -11 1 129.79 126.60 33.46 o -5 -11 1 1041.86 1054.34 63.86 o -4 -11 1 7.95 16.30 11.97 o -3 -11 1 2110.94 2109.60 93.94 o -2 -11 1 1297.43 1251.07 44.86 o -1 -11 1 3.10 16.78 9.15 o 0 -11 1 2587.77 2632.59 66.43 o 1 -11 1 2444.82 2502.02 106.88 o 2 -11 1 759.26 649.69 21.89 o 3 -11 1 3342.62 3238.30 72.79 o 4 -11 1 1382.27 1363.45 39.09 o 5 -11 1 5.44 15.38 10.20 o 6 -11 1 203.90 157.66 24.19 o 7 -11 1 .37 3.48 13.11 o 8 -11 1 .03 22.06 17.83 o -7 -10 1 132.14 167.63 58.50 o -6 -10 1 53.35 91.73 36.00 o -5 -10 1 66.56 64.17 27.00 o -4 -10 1 4613.75 4837.83 133.45 o -3 -10 1 6.77 4.10 12.38 o -2 -10 1 268.71 243.91 17.51 o -1 -10 1 1257.56 1287.25 39.75 o 0 -10 1 399.35 407.03 13.11 o 1 -10 1 262.62 281.00 9.12 o 2 -10 1 244.21 199.35 9.36 o 3 -10 1 2106.33 2062.26 44.93 o 4 -10 1 199.89 189.79 13.45 o 5 -10 1 585.91 596.12 69.19 o 6 -10 1 2194.79 2212.68 52.34 o 7 -10 1 2.58 -7.45 11.35 o 8 -10 1 504.80 517.57 25.31 o -8 -9 1 859.42 859.52 52.88 o -7 -9 1 .74 -27.00 27.00 o -6 -9 1 208.83 206.39 31.34 o -5 -9 1 3505.83 3872.82 103.85 o -4 -9 1 4863.20 4988.68 149.33 o -3 -9 1 925.67 903.29 35.76 o -2 -9 1 4959.42 4801.37 108.00 o -1 -9 1 28.49 20.81 5.57 o 0 -9 1 3115.64 3095.01 58.90 o 1 -9 1 349.20 323.24 8.32 o 2 -9 1 431.40 393.80 15.19 o 3 -9 1 1878.32 1862.36 37.45 o 4 -9 1 11978.96 12335.90 211.34 o 5 -9 1 742.97 741.95 37.13 o 6 -9 1 2295.48 2411.27 54.02 o 7 -9 1 344.27 328.43 18.56 o 8 -9 1 1.99 5.55 12.65 o 9 -9 1 .47 -6.47 20.80 o -8 -8 1 416.45 453.38 34.88 o -7 -8 1 222.20 268.88 39.38 o -6 -8 1 1.90 23.63 19.69 o -5 -8 1 3700.77 3622.63 122.07 o -4 -8 1 51.67 55.84 15.19 o -3 -8 1 1371.23 1410.51 35.67 o -2 -8 1 59.81 84.22 7.53 o -1 -8 1 2749.53 2698.40 54.60 o 0 -8 1 306.05 339.76 9.70 o 1 -8 1 6816.28 6465.88 86.50 o 2 -8 1 5177.70 5223.20 76.77 o 3 -8 1 3.23 10.58 3.74 o 4 -8 1 156.50 157.76 7.49 o 5 -8 1 5798.91 6012.76 89.92 o 6 -8 1 3360.98 3586.75 67.60 o 7 -8 1 2641.38 2824.61 66.78 o 8 -8 1 4.99 -7.28 13.45 o 9 -8 1 1127.72 1187.62 68.31 o -9 -7 1 3.05 10.13 19.13 o -8 -7 1 1534.32 1642.53 69.75 o -7 -7 1 285.77 200.25 39.38 o -6 -7 1 253.08 235.39 16.77 o -5 -7 1 1353.87 1480.08 30.49 o -4 -7 1 67.60 70.79 7.84 o -3 -7 1 11.33 2.53 4.58 o -2 -7 1 346.17 272.45 9.92 o -1 -7 1 1020.90 1022.22 22.98 o 0 -7 1 1031.59 1036.31 18.00 o 1 -7 1 4290.40 4159.19 52.12 o 2 -7 1 3764.03 3753.84 50.75 o 3 -7 1 1016.63 1052.17 15.38 o 4 -7 1 2690.77 2733.40 39.92 o 5 -7 1 449.35 463.28 11.85 o 6 -7 1 58.25 62.85 14.06 o 7 -7 1 416.44 443.69 21.30 o 8 -7 1 281.94 282.30 18.91 o 9 -7 1 .48 -1.38 38.25 o -9 -6 1 950.28 929.27 49.50 o 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