#------------------------------------------------------------------------------ #$Date: 2017-08-23 09:24:13 +0300 (Wed, 23 Aug 2017) $ #$Revision: 199898 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242288.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_2242288 _cell_angle_alpha 90.000 _cell_angle_beta 95.740 _cell_angle_gamma 90.000 _cell_length_a 12.8290 _cell_length_b 9.7590 _cell_length_c 11.7300 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8621 _cod_data_source_file pk2603IIsup3.hkl _cod_data_source_block II _shelx_title ' Kershaws cis (5.1.0)octane compound' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 6360.62 7081.53 424.94 o 2 0 0 9.87 26.01 1.81 o 3 0 0 9539.04 9679.95 581.17 o 4 0 0 21485.72 22426.47 1346.09 o 5 0 0 4224.76 4135.61 248.53 o 6 0 0 2562.45 2422.95 145.95 o 7 0 0 3169.41 3018.72 181.80 o 8 0 0 1039.95 941.09 57.31 o 9 0 0 1656.40 1622.26 98.37 o 10 0 0 21.70 12.94 3.17 o 11 0 0 1044.20 1066.81 65.40 o 12 0 0 813.47 757.44 46.90 o 13 0 0 5.55 1.56 2.92 o 14 0 0 4.96 11.47 2.58 o 1 1 0 1945.47 1907.52 114.55 o 2 1 0 456.05 418.32 25.27 o 3 1 0 4020.96 4019.49 241.39 o 4 1 0 69.64 41.32 3.19 o 5 1 0 9.28 4.70 1.76 o 6 1 0 938.62 894.47 54.19 o 7 1 0 676.45 686.51 41.84 o 8 1 0 525.06 493.36 30.43 o 9 1 0 580.50 598.58 36.93 o 10 1 0 94.62 116.73 8.58 o 11 1 0 138.96 155.64 10.90 o 12 1 0 587.66 659.99 40.96 o 13 1 0 288.86 318.07 20.42 o 14 1 0 0.93 0.90 3.17 o 0 2 0 5283.03 4812.80 289.05 o 1 2 0 4886.10 4592.98 275.78 o 2 2 0 5019.44 4864.28 292.09 o 3 2 0 9214.47 9304.99 558.61 o 4 2 0 931.78 884.89 53.49 o 5 2 0 4339.32 4259.44 256.02 o 6 2 0 2703.19 2749.64 165.61 o 7 2 0 134.54 125.69 8.55 o 8 2 0 1152.72 1221.45 74.18 o 9 2 0 201.64 202.06 13.43 o 10 2 0 162.49 170.25 11.77 o 11 2 0 285.48 312.30 20.20 o 12 2 0 178.23 170.61 11.90 o 13 2 0 0.21 3.36 2.60 o 14 2 0 44.25 52.69 4.51 o 1 3 0 343.40 367.99 22.45 o 2 3 0 164.28 154.55 9.75 o 3 3 0 3702.54 3584.60 215.53 o 4 3 0 55.93 60.39 4.37 o 5 3 0 14.17 24.66 2.69 o 6 3 0 12.55 3.93 2.29 o 7 3 0 18.99 15.80 2.91 o 8 3 0 110.44 101.46 7.53 o 9 3 0 33.00 37.12 4.37 o 10 3 0 7.27 12.76 3.42 o 11 3 0 17.22 10.93 3.59 o 12 3 0 34.76 33.45 4.18 o 13 3 0 7.36 5.08 2.70 o 14 3 0 10.52 13.89 2.36 o 0 4 0 2049.95 1964.29 118.37 o 1 4 0 2422.44 2437.01 146.70 o 2 4 0 490.36 560.45 34.13 o 3 4 0 2054.27 1972.08 118.86 o 4 4 0 4040.92 3958.83 238.11 o 5 4 0 734.79 742.97 45.31 o 6 4 0 1667.94 1731.88 104.76 o 7 4 0 161.38 156.57 10.61 o 8 4 0 1720.53 1677.46 101.79 o 9 4 0 77.17 93.73 7.42 o 10 4 0 219.24 232.20 15.52 o 11 4 0 184.66 165.51 11.48 o 12 4 0 175.03 158.99 11.02 o 13 4 0 24.19 30.88 3.50 o 1 5 0 113.00 96.27 6.61 o 2 5 0 393.53 401.19 24.79 o 3 5 0 35.63 34.95 3.51 o 4 5 0 670.00 697.28 42.64 o 5 5 0 1334.84 1325.41 80.43 o 6 5 0 0.28 5.74 2.84 o 7 5 0 423.27 394.45 24.90 o 8 5 0 625.54 616.99 38.32 o 9 5 0 1049.04 1062.66 65.15 o 10 5 0 13.17 15.06 3.40 o 11 5 0 1.38 7.86 2.69 o 12 5 0 215.21 224.01 14.75 o 13 5 0 166.11 157.67 10.51 o 0 6 0 5332.11 5385.97 324.15 o 1 6 0 705.79 646.51 39.70 o 2 6 0 2274.10 2209.08 133.50 o 3 6 0 2996.27 3027.25 182.63 o 4 6 0 1089.77 1073.02 65.46 o 5 6 0 846.82 838.78 51.48 o 6 6 0 3259.27 3274.30 197.67 o 7 6 0 1780.95 1672.23 101.63 o 8 6 0 177.35 176.36 12.25 o 9 6 0 339.88 333.27 21.52 o 10 6 0 173.66 164.83 11.46 o 11 6 0 176.71 171.42 11.59 o 12 6 0 62.52 59.98 4.87 o 1 7 0 56.15 65.85 5.77 o 2 7 0 91.96 102.87 7.77 o 3 7 0 400.35 410.56 25.96 o 4 7 0 0.60 0.00 152.21 o 5 7 0 0.09 4.92 3.32 o 6 7 0 446.16 453.77 28.76 o 7 7 0 788.73 780.15 48.26 o 8 7 0 17.07 15.72 3.57 o 9 7 0 1.16 4.98 2.89 o 10 7 0 32.96 50.81 4.77 o 11 7 0 68.82 74.76 5.73 o 0 8 0 7.02 12.99 3.85 o 1 8 0 1295.04 1363.27 83.26 o 2 8 0 670.17 704.37 43.81 o 3 8 0 110.98 118.44 8.92 o 4 8 0 3.01 10.17 3.43 o 5 8 0 965.09 990.31 60.93 o 6 8 0 792.77 816.95 50.45 o 7 8 0 40.53 36.30 4.27 o 8 8 0 68.89 81.34 6.43 o 9 8 0 291.59 285.09 18.27 o 10 8 0 311.32 294.12 18.57 o 1 9 0 197.15 214.79 14.60 o 2 9 0 4.38 4.19 3.25 o 3 9 0 193.74 200.82 13.73 o 4 9 0 119.19 120.59 8.98 o 5 9 0 127.14 109.49 8.37 o 6 9 0 6.84 8.97 2.97 o 7 9 0 79.52 78.06 6.20 o 8 9 0 13.47 13.72 2.45 o 0 10 0 67.36 68.35 6.07 o 1 10 0 59.97 61.88 5.65 o 2 10 0 3.87 2.69 2.79 o 3 10 0 0.81 0.94 3.26 o 4 10 0 7.22 7.29 2.46 o 5 10 0 25.90 22.63 2.98 o 6 10 0 3.07 7.94 2.13 o 1 11 0 114.33 115.62 8.04 o 2 11 0 2.02 5.66 2.10 o -14 1 1 330.66 327.87 20.84 o -13 1 1 588.05 595.30 37.05 o -12 1 1 22.48 19.34 3.91 o -11 1 1 31.70 86.90 7.09 o -10 1 1 616.46 628.14 38.85 o -9 1 1 875.37 891.17 54.46 o -8 1 1 430.69 477.24 29.46 o -7 1 1 846.54 806.52 49.00 o -6 1 1 26.79 21.33 2.43 o -5 1 1 9850.66 10029.91 602.32 o -4 1 1 7.80 14.11 1.77 o -3 1 1 149.84 147.00 9.10 o -2 1 1 113.75 108.73 6.75 o -1 1 1 1306.59 1318.36 79.21 o 0 1 1 1801.14 1829.63 77.77 o 1 1 1 732.07 733.84 44.22 o 2 1 1 44404.61 45479.59 2729.00 o 3 1 1 557.37 638.93 38.72 o 4 1 1 190.61 208.57 13.04 o 5 1 1 617.04 557.73 34.00 o 6 1 1 2997.14 3119.60 187.77 o 7 1 1 14.25 11.98 2.58 o 8 1 1 280.23 281.34 17.87 o 9 1 1 15.02 26.23 3.84 o 10 1 1 7.08 1.30 4.42 o 11 1 1 3.38 9.41 3.50 o 12 1 1 0.22 0.00 150.98 o 13 1 1 11.48 8.30 3.08 o 14 1 1 1.63 1.22 2.38 o -14 2 1 40.33 52.96 4.59 o -13 2 1 142.06 121.81 8.85 o -12 2 1 28.00 26.28 3.95 o -11 2 1 479.70 513.42 32.24 o -10 2 1 17.08 21.92 3.82 o -9 2 1 24.84 23.17 3.63 o -8 2 1 22.20 23.38 3.39 o -7 2 1 28.43 24.70 2.99 o -6 2 1 489.87 520.29 31.81 o -5 2 1 555.90 503.85 30.71 o -4 2 1 191.29 190.12 11.86 o -3 2 1 116.33 131.96 8.32 o -2 2 1 4898.33 4948.01 297.12 o -1 2 1 45483.49 44371.18 2662.90 o 0 2 1 4.24 10.31 0.90 o 1 2 1 348.27 355.70 21.64 o 2 2 1 32653.53 32763.23 1966.23 o 3 2 1 13894.47 13874.05 832.93 o 4 2 1 1188.61 1134.58 68.51 o 5 2 1 198.79 188.63 11.96 o 6 2 1 2738.27 2485.15 149.79 o 7 2 1 2348.48 2140.24 129.19 o 8 2 1 213.82 201.67 13.28 o 9 2 1 63.11 49.87 5.15 o 10 2 1 1918.76 1953.06 118.43 o 11 2 1 870.22 877.60 54.08 o 12 2 1 2.51 0.00 139.60 o 13 2 1 32.63 32.87 3.96 o 14 2 1 330.97 320.76 20.29 o -14 3 1 231.44 211.24 13.71 o -13 3 1 346.52 368.18 23.33 o -12 3 1 182.10 174.95 11.98 o -11 3 1 352.05 375.05 23.94 o -10 3 1 2425.62 2447.72 148.16 o -9 3 1 2329.88 2289.13 138.42 o -8 3 1 720.31 710.53 43.64 o -7 3 1 3176.31 3132.59 188.74 o -6 3 1 6303.61 6219.75 373.91 o -5 3 1 843.41 767.04 46.62 o -4 3 1 579.53 571.39 34.80 o -3 3 1 8587.99 8424.60 506.02 o -2 3 1 22572.27 21938.99 1316.81 o -1 3 1 2653.71 2646.73 159.13 o 0 3 1 5663.16 5521.95 234.52 o 1 3 1 1399.13 1288.82 77.71 o 2 3 1 3257.49 3121.95 187.73 o 3 3 1 6200.05 6491.78 390.04 o 4 3 1 2414.13 2531.06 152.41 o 5 3 1 2174.33 2073.19 125.02 o 6 3 1 893.74 810.82 49.40 o 7 3 1 998.36 1001.05 60.97 o 8 3 1 137.48 146.99 10.15 o 9 3 1 940.94 961.00 58.93 o 10 3 1 603.34 618.19 38.44 o 11 3 1 71.28 91.22 7.48 o 12 3 1 76.10 86.68 6.96 o 13 3 1 56.92 55.83 4.92 o 14 3 1 2.68 0.00 88.79 o -13 4 1 0.49 1.19 2.24 o -12 4 1 16.15 17.34 3.24 o -11 4 1 0.05 0.00 118.86 o -10 4 1 53.64 51.38 5.20 o -9 4 1 60.08 62.24 5.72 o -8 4 1 33.91 32.58 3.97 o -7 4 1 314.06 335.96 21.20 o -6 4 1 108.73 115.71 8.02 o -5 4 1 1388.08 1384.30 83.75 o -4 4 1 2920.94 3047.95 183.48 o -3 4 1 95.82 92.44 6.27 o -2 4 1 126.93 114.31 7.48 o -1 4 1 6194.11 6145.10 371.56 o 0 4 1 2524.43 2411.04 102.65 o 1 4 1 993.01 933.35 56.51 o 2 4 1 212.40 178.09 11.35 o 3 4 1 80.53 47.43 3.86 o 4 4 1 5821.57 5582.70 335.66 o 5 4 1 7772.15 7873.09 473.14 o 6 4 1 1092.10 1073.10 65.24 o 7 4 1 1071.20 1080.09 65.85 o 8 4 1 1256.38 1297.37 79.01 o 9 4 1 536.47 604.14 37.58 o 10 4 1 518.20 530.94 33.34 o 11 4 1 313.89 340.08 21.87 o 12 4 1 33.66 34.64 4.21 o 13 4 1 110.37 132.59 9.17 o -13 5 1 9.88 8.66 2.31 o -12 5 1 101.60 122.70 8.71 o -11 5 1 220.72 248.73 16.36 o -10 5 1 6.38 9.32 3.14 o -9 5 1 0.70 4.34 3.11 o -8 5 1 1773.09 1853.42 112.47 o -7 5 1 1250.47 1243.76 75.78 o -6 5 1 15.27 17.98 3.09 o -5 5 1 1395.27 1334.93 81.02 o -4 5 1 3826.84 3883.95 233.84 o -3 5 1 1329.19 1366.65 82.77 o -2 5 1 1322.97 1356.32 82.07 o -1 5 1 2806.45 2806.75 169.09 o 0 5 1 44.55 39.26 2.52 o 1 5 1 1809.52 1797.81 108.60 o 2 5 1 862.93 859.57 52.34 o 3 5 1 25.53 53.00 4.47 o 4 5 1 785.83 743.11 45.47 o 5 5 1 8.81 0.00 148.41 o 6 5 1 61.18 57.73 5.24 o 7 5 1 55.36 56.19 5.23 o 8 5 1 1502.39 1531.31 93.16 o 9 5 1 44.80 47.10 5.14 o 10 5 1 17.51 15.83 3.59 o 11 5 1 5.70 5.41 2.99 o 12 5 1 61.43 54.19 4.85 o 13 5 1 6.92 0.00 89.86 o -12 6 1 0.38 0.00 98.35 o -11 6 1 191.87 188.04 12.62 o -10 6 1 51.09 45.03 4.71 o -9 6 1 124.10 127.90 9.40 o -8 6 1 1.46 4.40 3.16 o -7 6 1 2474.32 2532.72 153.22 o -6 6 1 447.94 449.96 28.29 o -5 6 1 1105.20 1089.36 66.50 o -4 6 1 78.99 75.52 6.03 o -3 6 1 322.16 303.29 19.30 o -2 6 1 169.38 163.04 10.90 o -1 6 1 202.76 202.16 13.19 o 0 6 1 39.05 28.47 2.45 o 1 6 1 60.74 59.04 4.92 o 2 6 1 1.50 0.00 128.37 o 3 6 1 51.54 50.20 4.75 o 4 6 1 156.04 166.20 11.29 o 5 6 1 593.78 641.20 39.72 o 6 6 1 492.64 484.26 30.37 o 7 6 1 235.34 223.53 15.07 o 8 6 1 449.68 466.06 29.47 o 9 6 1 329.58 323.13 20.92 o 10 6 1 10.63 7.68 2.98 o 11 6 1 0.63 0.89 3.04 o 12 6 1 64.78 71.98 5.51 o -11 7 1 37.18 32.12 3.54 o -10 7 1 194.79 180.13 12.13 o -9 7 1 31.48 31.37 3.98 o -8 7 1 100.40 99.54 7.74 o -7 7 1 147.16 144.30 10.43 o -6 7 1 548.66 528.45 33.14 o -5 7 1 555.74 550.00 34.38 o -4 7 1 61.58 58.86 5.58 o -3 7 1 136.20 146.62 10.27 o -2 7 1 293.62 301.65 19.47 o -1 7 1 424.54 442.90 27.87 o 0 7 1 4.51 6.97 2.25 o 1 7 1 102.94 98.60 7.55 o 2 7 1 1177.12 1226.62 74.83 o 3 7 1 467.52 488.94 30.68 o 4 7 1 282.34 288.12 18.78 o 5 7 1 236.03 251.44 16.71 o 6 7 1 533.26 518.84 32.58 o 7 7 1 356.19 364.41 23.39 o 8 7 1 20.39 19.45 3.63 o 9 7 1 199.63 175.53 12.00 o 10 7 1 0.53 0.19 14.59 o 11 7 1 62.11 60.89 4.78 o -10 8 1 5.43 8.31 2.23 o -9 8 1 5.82 2.31 2.38 o -8 8 1 44.55 34.98 4.03 o -7 8 1 28.06 24.67 3.80 o -6 8 1 10.61 7.41 3.34 o -5 8 1 1.49 6.52 3.11 o -4 8 1 154.96 153.46 11.01 o -3 8 1 56.48 64.63 5.97 o -2 8 1 3.22 0.00 168.30 o -1 8 1 38.47 46.51 4.77 o 0 8 1 99.70 98.49 5.51 o 1 8 1 72.78 134.78 9.78 o 2 8 1 197.01 208.28 14.16 o 3 8 1 434.13 436.81 27.71 o 4 8 1 240.60 251.18 16.67 o 5 8 1 160.18 163.33 11.62 o 6 8 1 208.71 215.36 14.43 o 7 8 1 123.39 115.75 8.52 o 8 8 1 234.17 206.54 13.76 o 9 8 1 143.15 145.61 9.94 o 10 8 1 38.78 25.67 2.95 o -9 9 1 147.92 122.56 8.32 o -8 9 1 273.14 268.21 17.15 o -7 9 1 156.27 148.16 10.23 o -6 9 1 228.05 260.23 16.91 o -5 9 1 61.79 57.10 5.27 o -4 9 1 1357.10 1335.57 81.61 o -3 9 1 768.50 801.72 49.66 o -2 9 1 54.10 71.77 6.32 o -1 9 1 152.88 143.18 10.59 o 0 9 1 914.42 1000.36 43.58 o 1 9 1 203.58 193.33 13.39 o 2 9 1 12.08 13.72 3.34 o 3 9 1 606.83 622.68 38.86 o 4 9 1 190.31 180.32 12.43 o 5 9 1 43.49 43.39 4.53 o 6 9 1 0.91 1.36 2.56 o 7 9 1 81.88 73.92 5.78 o 8 9 1 2.79 0.00 88.30 o -6 10 1 21.44 21.92 2.77 o -5 10 1 16.81 24.54 3.03 o -4 10 1 28.37 18.49 3.40 o -3 10 1 239.66 235.04 15.51 o -2 10 1 183.27 184.83 12.61 o -1 10 1 25.87 27.95 3.92 o 0 10 1 135.59 132.68 6.76 o 1 10 1 555.74 598.56 37.23 o 2 10 1 97.47 83.52 6.68 o 3 10 1 26.99 24.23 3.40 o 4 10 1 112.79 102.47 7.57 o 5 10 1 269.73 266.13 17.05 o 6 10 1 3.55 3.62 1.92 o -3 11 1 0.18 1.17 1.77 o -2 11 1 7.85 11.77 2.38 o -1 11 1 216.36 225.29 14.63 o 0 11 1 161.99 164.02 7.78 o 1 11 1 10.01 13.01 2.33 o 2 11 1 1.78 1.80 2.00 o -14 0 2 61.86 51.86 4.68 o -13 0 2 37.43 39.46 4.42 o -12 0 2 1635.70 1607.54 97.83 o -11 0 2 991.95 959.14 58.88 o -10 0 2 723.95 751.70 46.25 o -9 0 2 1618.65 1570.17 95.20 o -8 0 2 1378.92 1292.88 78.39 o -7 0 2 2615.81 2406.20 145.02 o -6 0 2 3059.24 3135.51 188.64 o -5 0 2 3081.58 2712.74 163.22 o -4 0 2 2778.84 2411.00 144.98 o -3 0 2 8526.68 8178.78 490.94 o -2 0 2 2946.82 3116.52 187.22 o -1 0 2 5233.39 4960.48 297.82 o 0 0 2 902.18 874.39 37.24 o 1 0 2 2837.18 2918.04 175.27 o 2 0 2 1366.48 1307.62 78.70 o 3 0 2 2492.18 2377.36 142.94 o 4 0 2 1166.97 1149.84 69.31 o 5 0 2 660.25 636.17 38.62 o 6 0 2 490.32 432.92 26.54 o 7 0 2 710.62 709.63 43.28 o 8 0 2 248.31 297.06 18.81 o 9 0 2 1690.24 1699.83 103.07 o 10 0 2 20.63 27.75 4.06 o 11 0 2 1.65 2.60 3.07 o 12 0 2 133.28 143.24 10.35 o 13 0 2 540.45 544.09 34.02 o 14 0 2 5.76 10.56 2.38 o -14 1 2 118.59 118.97 8.44 o -13 1 2 0.67 1.91 2.90 o -12 1 2 129.14 119.85 9.00 o -11 1 2 1194.40 1262.73 77.10 o -10 1 2 778.74 781.38 48.05 o -9 1 2 267.07 277.64 17.78 o -8 1 2 2014.80 1998.41 120.72 o -7 1 2 2147.31 2108.17 127.09 o -6 1 2 1972.18 1983.84 119.57 o -5 1 2 1001.10 977.28 59.05 o -4 1 2 5231.96 5220.44 313.58 o -3 1 2 20286.92 21210.38 1272.91 o -2 1 2 2431.48 2485.38 149.38 o -1 1 2 1059.30 952.29 57.33 o 0 1 2 6146.09 6132.84 260.37 o 1 1 2 25456.27 26316.56 1579.51 o 2 1 2 7885.62 8015.86 481.28 o 3 1 2 4324.27 4414.75 265.29 o 4 1 2 8553.49 8655.52 519.86 o 5 1 2 7299.38 7355.82 441.98 o 6 1 2 2645.85 2781.07 167.62 o 7 1 2 1625.19 1580.01 95.68 o 8 1 2 2501.88 2558.61 154.62 o 9 1 2 1639.68 1671.68 101.57 o 10 1 2 49.32 47.77 5.56 o 11 1 2 66.76 70.47 6.38 o 12 1 2 608.04 633.92 39.49 o 13 1 2 189.96 176.36 12.10 o 14 1 2 6.76 8.94 2.40 o -14 2 2 87.06 112.55 7.95 o -13 2 2 40.92 43.77 4.44 o -12 2 2 28.16 31.57 4.16 o -11 2 2 0.54 3.07 3.40 o -10 2 2 240.88 230.84 15.28 o -9 2 2 394.60 406.39 25.49 o -8 2 2 71.77 71.09 5.70 o -7 2 2 342.01 328.88 20.51 o -6 2 2 64.38 48.50 3.91 o -5 2 2 628.82 581.98 35.40 o -4 2 2 4327.93 4344.96 261.16 o -3 2 2 192.28 227.55 14.04 o -2 2 2 2007.62 2202.89 132.43 o -1 2 2 2013.99 1941.67 116.75 o 0 2 2 5858.53 5814.92 246.97 o 1 2 2 500.68 514.59 31.26 o 2 2 2 3586.05 3724.86 223.88 o 3 2 2 3527.81 3597.07 216.36 o 4 2 2 344.91 368.23 22.68 o 5 2 2 1590.21 1675.29 101.14 o 6 2 2 196.44 226.21 14.52 o 7 2 2 1118.70 1123.94 68.41 o 8 2 2 120.72 135.48 9.57 o 9 2 2 9.37 11.08 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