#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206137.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_2206137_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'K\"ampen, Jan' 'Bubenitschek, Peter' 'Hopf, Henning' _publ_section_title ; 1,4-Bis(dibromomethylidene)cyclohexane: crystal packing with Br···Br and Br···\p contacts ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2179 _journal_page_last o2180 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.783 _cell_angle_gamma 90.000 _cell_length_a 6.6033 _cell_length_b 12.3957 _cell_length_c 6.7152 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt66812sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' LOST in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 667.41 658.91 11.17 o 4 0 0 3976.83 3968.32 36.38 o 6 0 0 291.96 311.34 25.73 o 1 1 0 469.75 502.45 7.28 o 2 1 0 19022.42 18773.62 707.81 o 3 1 0 4174.41 4109.51 87.82 o 4 1 0 96.45 96.41 19.85 o 5 1 0 3683.68 3649.20 107.11 o 6 1 0 2.72 -34.76 34.76 o 7 1 0 48.54 -67.38 113.43 o 0 2 0 383.24 300.25 19.07 o 1 2 0 6055.30 5855.37 308.51 o 2 2 0 7077.08 6970.19 127.95 o 3 2 0 1900.15 1830.87 38.51 o 4 2 0 1728.10 1723.66 24.38 o 5 2 0 630.71 642.01 23.74 o 6 2 0 2432.72 2423.91 38.20 o 7 2 0 1467.75 1507.92 38.51 o 1 3 0 3238.11 3124.01 466.48 o 2 3 0 112.25 136.03 11.96 o 3 3 0 0.03 22.08 13.67 o 4 3 0 15342.81 14958.73 601.27 o 5 3 0 1546.93 1522.10 33.75 o 6 3 0 982.85 1049.40 30.97 o 7 3 0 36.58 10.21 66.76 o 0 4 0 3.17 -11.45 22.60 o 1 4 0 13881.22 14528.58 2826.53 o 2 4 0 2166.02 1936.57 147.41 o 3 4 0 1399.82 1346.87 72.27 o 4 4 0 117.95 119.95 19.08 o 5 4 0 96.06 122.25 27.50 o 6 4 0 1833.57 1907.90 48.50 o 7 4 0 105.60 5.35 147.94 o 1 5 0 5571.55 5688.97 1021.45 o 2 5 0 5002.93 4617.52 632.99 o 3 5 0 6261.42 5950.02 225.34 o 4 5 0 18.85 61.88 45.86 o 5 5 0 388.30 373.86 27.82 o 6 5 0 17.04 -14.04 27.50 o 7 5 0 236.98 233.43 33.60 o 0 6 0 19724.74 19029.18 125.74 o 1 6 0 3361.63 3785.19 412.84 o 2 6 0 302.57 251.39 41.51 o 3 6 0 2949.97 2674.63 199.02 o 4 6 0 954.90 892.74 28.17 o 5 6 0 5.65 -11.01 26.54 o 6 6 0 44.27 74.65 37.14 o 1 7 0 1607.38 1598.98 68.06 o 2 7 0 3123.14 3014.17 507.23 o 3 7 0 1620.21 1459.03 132.77 o 4 7 0 326.51 291.23 28.17 o 5 7 0 5262.78 5061.34 127.65 o 6 7 0 150.37 71.10 106.89 o 0 8 0 23.00 -31.91 31.91 o 1 8 0 751.96 793.58 55.47 o 2 8 0 275.31 220.79 39.57 o 3 8 0 5404.23 5111.52 703.03 o 4 8 0 4.84 30.35 29.69 o 5 8 0 724.27 695.98 36.06 o 6 8 0 272.24 263.17 36.14 o 1 9 0 2937.32 2895.48 49.54 o 2 9 0 1846.06 1866.96 152.41 o 3 9 0 0.62 141.97 67.52 o 4 9 0 2312.82 2110.55 237.21 o 5 9 0 2036.04 1881.68 188.17 o 6 9 0 39.37 110.09 69.27 o 0 10 0 4038.86 4102.93 67.45 o 1 10 0 4645.43 4752.04 56.87 o 2 10 0 739.62 780.66 73.52 o 3 10 0 1255.48 1353.86 149.81 o 4 10 0 251.43 214.95 83.06 o 5 10 0 9.12 -87.13 87.13 o 1 11 0 3271.90 3079.57 49.31 o 2 11 0 183.82 241.30 60.50 o 3 11 0 1612.43 1477.53 79.25 o 4 11 0 202.27 311.89 106.31 o 5 11 0 1.58 12.79 43.19 o 0 12 0 457.69 429.04 44.01 o 1 12 0 821.45 851.57 35.94 o 2 12 0 1173.76 1138.86 46.22 o 3 12 0 676.85 651.91 76.23 o 4 12 0 225.17 194.86 63.66 o 1 13 0 210.21 171.40 38.50 o 2 13 0 18.93 4.82 36.87 o 3 13 0 355.99 266.19 71.21 o 0 14 0 918.82 835.31 54.16 o 1 14 0 252.61 280.14 36.00 o 2 14 0 12.27 3.78 37.50 o -7 0 1 117.58 131.92 40.54 o -5 0 1 13253.88 12299.83 83.37 o -3 0 1 3735.95 3823.34 34.79 o -1 0 1 5254.71 5107.28 25.98 o 1 0 1 190.60 202.99 15.00 o 3 0 1 6662.58 6751.07 51.80 o 5 0 1 6515.55 6648.81 67.71 o 7 0 1 413.26 463.62 48.99 o -7 1 1 2110.15 2218.84 56.33 o -6 1 1 514.92 514.69 37.72 o -5 1 1 6.61 -14.31 27.33 o -4 1 1 225.32 265.87 22.98 o -3 1 1 11502.49 10402.91 58.62 o -2 1 1 3283.11 3257.00 27.17 o -1 1 1 932.27 957.44 13.03 o 0 1 1 5210.48 5634.29 25.56 o 1 1 1 984.67 1082.20 15.79 o 2 1 1 632.51 687.07 17.76 o 3 1 1 5473.50 5631.04 46.44 o 4 1 1 1836.56 1857.65 36.53 o 5 1 1 2897.18 3013.20 49.04 o 6 1 1 908.11 976.71 43.23 o 7 1 1 665.17 752.60 49.84 o -7 2 1 876.50 835.97 48.38 o -6 2 1 567.50 571.17 39.90 o -5 2 1 742.85 718.87 34.27 o -4 2 1 3850.80 3661.02 43.76 o -3 2 1 4939.05 4669.96 41.29 o -2 2 1 5398.28 5318.96 37.15 o -1 2 1 6827.26 6929.47 37.33 o 0 2 1 7055.00 7853.50 48.49 o 1 2 1 24035.12 25798.27 453.71 o 2 2 1 7846.63 8043.86 46.52 o 3 2 1 817.62 853.58 23.99 o 4 2 1 728.91 770.50 29.96 o 5 2 1 469.80 528.60 33.54 o 6 2 1 242.12 205.43 38.16 o 7 2 1 577.43 627.28 47.49 o -7 3 1 49.75 54.39 43.94 o -6 3 1 320.20 317.23 38.63 o -5 3 1 0.77 8.44 30.76 o -4 3 1 386.86 361.85 27.50 o -3 3 1 299.23 290.65 21.88 o -2 3 1 87.36 89.19 16.63 o -1 3 1 28926.33 32847.67 630.31 o 0 3 1 6567.21 8923.59 84.03 o 1 3 1 17793.38 15631.14 81.68 o 2 3 1 79.02 61.20 15.48 o 3 3 1 5682.86 5934.90 48.46 o 4 3 1 362.83 399.93 27.48 o 5 3 1 732.88 733.41 36.11 o 6 3 1 193.08 211.90 37.85 o 7 3 1 65.46 124.83 44.23 o -7 4 1 351.51 358.96 47.81 o -6 4 1 1990.22 1868.19 51.97 o -5 4 1 255.03 280.93 35.17 o -4 4 1 5777.37 5557.18 58.76 o -3 4 1 4607.99 4343.24 47.26 o -2 4 1 320.42 313.40 21.91 o -1 4 1 3519.99 3779.03 43.48 o 0 4 1 868.41 1089.01 48.88 o 1 4 1 16435.93 15394.42 110.71 o 2 4 1 134.03 112.63 18.37 o 3 4 1 529.95 497.36 24.12 o 4 4 1 4825.50 5260.41 54.80 o 5 4 1 314.56 299.76 33.03 o 6 4 1 299.94 255.35 39.62 o 7 4 1 185.94 195.63 45.29 o -7 5 1 742.95 689.04 53.34 o -6 5 1 2377.47 2277.69 58.19 o -5 5 1 105.86 194.97 37.10 o -4 5 1 5402.48 5220.87 61.93 o -3 5 1 5765.86 5875.85 60.40 o -2 5 1 8394.08 8645.39 70.40 o -1 5 1 202.05 228.58 31.63 o 1 5 1 34.34 23.62 39.08 o 2 5 1 6827.11 6015.00 56.96 o 3 5 1 2337.80 2190.86 38.33 o 4 5 1 3.72 95.42 27.75 o 5 5 1 1073.67 1050.46 40.73 o 6 5 1 3674.64 3908.09 65.44 o -7 6 1 53.24 128.24 50.95 o -6 6 1 524.28 445.21 47.92 o -5 6 1 3785.18 3767.12 65.14 o -4 6 1 2544.07 2392.03 52.03 o -3 6 1 2178.56 2057.90 47.26 o -2 6 1 5128.46 5430.04 66.95 o -1 6 1 514.34 650.24 46.13 o 0 6 1 1.12 -33.90 33.90 o 1 6 1 829.77 808.39 55.12 o 2 6 1 2450.44 2044.47 44.92 o 3 6 1 4104.39 3482.75 50.61 o 4 6 1 2473.87 2401.26 47.30 o 5 6 1 1269.45 1289.51 44.73 o 6 6 1 84.33 86.63 41.52 o -6 7 1 85.02 77.61 48.83 o -5 7 1 25.60 -36.49 43.50 o -4 7 1 456.59 357.69 44.19 o -3 7 1 1556.76 1605.80 51.11 o -2 7 1 2213.62 2504.39 61.28 o -1 7 1 777.92 829.81 59.05 o 0 7 1 16928.71 17306.53 131.64 o 2 7 1 118.01 122.83 36.69 o 3 7 1 58.19 40.66 32.93 o 4 7 1 1409.96 1383.27 43.40 o 5 7 1 1550.10 1510.22 49.36 o 6 7 1 33.21 96.88 43.50 o -6 8 1 174.23 192.76 54.75 o -5 8 1 0.66 -4.15 48.50 o -4 8 1 610.98 616.33 50.46 o -3 8 1 82.65 101.83 45.69 o -2 8 1 8483.80 10234.86 122.05 o -1 8 1 124.08 34.69 65.51 o 0 8 1 2595.33 2454.61 56.07 o 1 8 1 629.72 638.84 44.36 o 2 8 1 10262.90 9402.23 120.88 o 3 8 1 16.41 -14.59 37.49 o 4 8 1 1.77 77.82 36.62 o 5 8 1 12.31 7.87 40.78 o 6 8 1 105.30 37.66 45.40 o -6 9 1 379.27 298.41 62.04 o -5 9 1 8.01 -15.45 55.37 o -4 9 1 1230.53 1307.10 64.31 o -3 9 1 1311.68 1402.70 68.83 o -2 9 1 21.08 27.62 64.11 o 0 9 1 5005.66 4803.06 72.59 o 1 9 1 1159.09 1055.32 49.60 o 2 9 1 1135.00 1085.06 70.02 o 3 9 1 6.03 34.19 45.49 o 4 9 1 664.32 587.00 47.57 o 5 9 1 504.80 431.18 48.32 o -5 10 1 970.74 873.75 70.67 o -4 10 1 2047.47 2064.22 83.43 o -3 10 1 647.41 694.13 74.26 o -2 10 1 783.13 907.82 83.24 o -1 10 1 16.06 113.18 55.09 o 0 10 1 0.61 10.87 37.62 o 1 10 1 704.39 709.15 45.63 o 3 10 1 821.74 715.90 60.38 o 4 10 1 3011.19 2604.60 72.25 o 5 10 1 431.32 403.75 51.44 o -5 11 1 75.76 162.63 72.30 o -4 11 1 1370.95 1460.38 87.68 o -3 11 1 3.19 1.14 74.39 o -1 11 1 282.02 354.59 52.26 o 0 11 1 63.69 56.55 40.23 o 1 11 1 92.24 101.54 39.81 o 2 11 1 1549.12 1589.10 70.65 o 3 11 1 84.03 150.92 62.29 o 4 11 1 11.84 344.23 56.66 o -4 12 1 1049.30 1073.19 93.99 o -2 12 1 1171.36 1228.41 77.11 o -1 12 1 437.47 375.99 52.62 o 0 12 1 17.62 14.59 42.07 o 1 12 1 2537.49 2449.08 64.62 o 2 12 1 329.58 364.69 55.71 o 4 12 1 1066.81 906.97 75.18 o -3 13 1 7.44 -77.40 77.40 o -2 13 1 190.46 252.43 62.50 o -1 13 1 2660.27 2746.46 72.10 o 0 13 1 2051.29 2066.38 62.74 o 1 13 1 1067.84 1078.16 55.56 o 2 13 1 171.61 181.72 50.73 o -2 14 1 1031.96 980.84 69.23 o -1 14 1 305.56 281.27 54.10 o 0 14 1 281.91 285.36 49.35 o 1 14 1 356.24 338.12 50.11 o -6 0 2 976.79 987.87 40.25 o -4 0 2 271.58 279.28 23.86 o -2 0 2 14837.84 14696.05 63.65 o 0 0 2 38666.74 39095.39 805.47 o 2 0 2 3850.76 3771.35 47.30 o 4 0 2 2914.71 2938.51 49.22 o 6 0 2 43.10 97.61 39.64 o -7 1 2 484.62 481.62 43.43 o -6 1 2 26.04 16.89 33.49 o -5 1 2 3980.80 3885.06 50.31 o -4 1 2 0.38 11.02 21.89 o -3 1 2 413.15 446.13 20.21 o -2 1 2 13632.20 13664.08 61.23 o -1 1 2 2110.80 2099.70 22.02 o 0 1 2 8074.71 7551.92 44.41 o 1 1 2 3470.90 4120.94 65.15 o 2 1 2 12151.50 12187.47 73.97 o 3 1 2 2650.58 2694.11 40.12 o 4 1 2 1693.51 1749.40 40.61 o 6 1 2 1.25 0.14 38.77 o -7 2 2 1148.00 1147.45 50.11 o -6 2 2 858.51 846.81 40.62 o -5 2 2 274.23 270.28 30.45 o -4 2 2 7339.87 6990.13 57.43 o -3 2 2 12563.45 12421.30 67.53 o -2 2 2 3385.41 3598.06 32.13 o -1 2 2 2442.02 2523.70 25.02 o 0 2 2 1500.19 1487.98 20.20 o 1 2 2 37.01 -3.29 17.47 o 2 2 2 4557.39 4899.81 43.19 o 3 2 2 57.75 73.89 22.91 o 4 2 2 15.25 -3.86 27.76 o 5 2 2 2278.77 2403.44 49.86 o 6 2 2 2198.87 2244.07 56.98 o -7 3 2 4.36 44.06 42.63 o -6 3 2 5611.20 5464.54 68.61 o -5 3 2 1215.77 1152.34 38.84 o -4 3 2 5118.51 4954.50 51.19 o -3 3 2 133.93 138.70 21.08 o -2 3 2 4241.24 4321.21 38.14 o -1 3 2 1499.28 1561.32 23.67 o 0 3 2 486.61 482.37 18.70 o 1 3 2 741.33 677.80 21.70 o 2 3 2 3625.89 3740.88 38.16 o 3 3 2 187.84 217.99 23.82 o 4 3 2 5864.67 6341.38 62.59 o 5 3 2 520.28 619.78 37.29 o 6 3 2 297.85 320.62 42.48 o -7 4 2 34.63 -40.36 43.50 o -6 4 2 846.69 883.36 44.07 o -5 4 2 0.32 133.90 31.19 o -4 4 2 4616.38 4238.24 51.29 o -3 4 2 432.03 478.02 25.38 o -2 4 2 1014.83 981.07 25.58 o -1 4 2 16833.38 17581.68 85.52 o 0 4 2 1161.11 1221.93 32.80 o 1 4 2 320.38 316.95 40.20 o 2 4 2 2079.15 2098.69 32.99 o 3 4 2 3530.56 3658.48 44.99 o 4 4 2 559.52 594.92 33.30 o 5 4 2 184.51 109.82 35.41 o 6 4 2 1891.43 2095.47 55.60 o -7 5 2 1023.10 977.10 53.63 o -6 5 2 48.40 -3.15 40.08 o -5 5 2 377.19 418.76 37.52 o -3 5 2 4688.41 4537.93 52.59 o -2 5 2 1720.57 1621.43 33.71 o -1 5 2 0.79 17.60 23.75 o 0 5 2 1944.60 2267.14 56.01 o 2 5 2 3170.08 2760.92 43.44 o 3 5 2 1664.45 1610.11 36.81 o 4 5 2 212.35 193.81 32.13 o 5 5 2 177.23 185.49 36.55 o 6 5 2 21.78 -41.78 41.78 o -7 6 2 192.27 151.79 50.02 o -6 6 2 89.73 49.12 44.39 o -5 6 2 27.04 5.87 38.35 o -4 6 2 5.51 11.59 33.19 o -3 6 2 655.53 624.16 35.27 o -2 6 2 5700.26 5695.06 62.16 o -1 6 2 3796.89 4058.93 59.86 o 0 6 2 6866.73 8447.69 115.17 o 1 6 2 208.55 196.29 38.77 o 2 6 2 1711.38 1420.76 43.21 o 3 6 2 2086.42 1954.36 43.01 o 4 6 2 1230.68 1297.04 41.55 o 5 6 2 104.47 178.46 37.95 o 6 6 2 296.95 307.35 45.63 o -6 7 2 222.07 177.96 48.18 o -5 7 2 6958.82 6521.41 83.92 o -4 7 2 240.11 272.82 40.04 o -3 7 2 373.01 398.74 39.13 o -2 7 2 1354.69 1407.05 46.78 o -1 7 2 2585.79 2838.63 65.83 o 1 7 2 378.71 372.37 38.29 o 2 7 2 2968.54 2508.76 63.46 o 3 7 2 3479.51 2948.18 55.37 o 4 7 2 33.46 27.05 34.92 o 5 7 2 1104.10 1153.60 48.36 o 6 7 2 0.50 -33.90 45.06 o -6 8 2 70.53 41.52 52.25 o -5 8 2 280.13 279.99 47.22 o -3 8 2 10381.75 10603.19 105.49 o -2 8 2 411.51 458.26 48.94 o -1 8 2 39.31 108.50 53.96 o 0 8 2 2.04 -29.18 49.64 o 1 8 2 67.66 27.21 35.80 o 2 8 2 3.84 -8.58 53.08 o 3 8 2 957.81 909.60 46.33 o 4 8 2 106.69 85.37 39.67 o 5 8 2 2345.40 2308.10 61.27 o -6 9 2 975.61 1034.50 65.01 o -5 9 2 1792.06 1877.34 66.94 o -4 9 2 1138.09 1195.54 59.01 o -3 9 2 298.36 319.95 53.13 o -2 9 2 0.52 4.72 54.79 o -1 9 2 1646.44 1969.93 87.82 o 0 9 2 656.59 613.35 51.83 o 1 9 2 1689.19 1648.51 51.81 o 2 9 2 3366.69 3205.36 96.08 o 3 9 2 191.85 110.98 47.89 o 4 9 2 607.76 558.93 48.97 o 5 9 2 444.85 419.62 50.58 o -5 10 2 3.90 68.67 59.08 o -4 10 2 225.35 274.64 58.51 o -3 10 2 100.17 6.16 60.30 o -2 10 2 1417.79 1755.78 83.00 o 0 10 2 1973.37 1925.76 61.47 o 1 10 2 184.35 225.12 40.29 o 3 10 2 2497.26 2060.24 81.33 o 4 10 2 973.48 787.82 59.69 o -5 11 2 28.34 33.63 66.11 o -4 11 2 75.23 6.44 69.29 o -3 11 2 1343.09 1456.71 84.23 o -2 11 2 562.99 658.68 83.24 o -1 11 2 8.36 -49.50 63.24 o 0 11 2 19.29 39.06 43.07 o 1 11 2 6135.36 6010.37 84.85 o 2 11 2 125.40 205.58 52.86 o 3 11 2 208.65 204.02 66.10 o 4 11 2 247.43 196.33 59.09 o -4 12 2 968.16 1018.04 86.82 o -3 12 2 111.22 128.19 81.78 o -1 12 2 1445.08 1652.01 69.64 o 0 12 2 135.90 75.79 47.71 o 1 12 2 0.47 -34.48 41.91 o 2 12 2 34.61 54.24 49.51 o -2 13 2 370.56 329.30 74.96 o -1 13 2 242.85 297.32 57.37 o 0 13 2 157.74 115.93 49.15 o 1 13 2 136.42 174.20 46.42 o 2 13 2 96.04 46.25 49.55 o -1 14 2 164.00 193.44 57.17 o 0 14 2 667.55 609.91 54.73 o 1 14 2 95.48 41.95 47.40 o -7 0 3 2198.28 2252.93 55.93 o -5 0 3 9045.09 9080.79 73.14 o -3 0 3 2376.81 2272.20 32.87 o -1 0 3 6844.13 6227.37 47.06 o 1 0 3 86.95 70845.13 36042.13 o 3 0 3 7124.69 7073.81 79.96 o 5 0 3 256.89 217.38 41.75 o -7 1 3 1429.23 1485.64 51.70 o -6 1 3 35.11 53.81 35.06 o -5 1 3 2034.16 1871.50 42.20 o -4 1 3 1930.70 1902.08 36.12 o -3 1 3 8300.62 8131.62 57.07 o -2 1 3 5250.74 5113.77 41.57 o -1 1 3 2813.70 2722.86 30.78 o 0 1 3 851.34 670.06 23.78 o 2 1 3 2067.64 2093.38 51.90 o 3 1 3 583.60 555.24 35.36 o 4 1 3 1451.05 1510.13 45.77 o 5 1 3 2513.98 2761.91 58.14 o 6 1 3 177.97 237.77 46.44 o -7 2 3 405.61 411.48 45.11 o -6 2 3 778.13 829.18 40.86 o -5 2 3 448.99 475.39 33.39 o -4 2 3 1109.94 1128.39 32.60 o -3 2 3 3989.80 3993.00 42.29 o -2 2 3 0.72 7.44 17.60 o -1 2 3 129.26 132.43 17.07 o 0 2 3 9333.77 9368.39 57.63 o 1 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