#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011425.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_2011425_Fobs loop_ _publ_author_name 'Hensen, Karl' 'Spangenberg, Bj\"orn' 'Bolte, Michael' _publ_section_title ; The addition-reaction product of 1,1,1,4,4,4-hexachloro-1,4-disilabutane with N-methylimidazole ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1245 _journal_page_last 1246 _journal_volume 56 _journal_year 2000 _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 97.947 _cell_angle_gamma 90.000 _cell_length_a 13.8976 _cell_length_b 7.5553 _cell_length_c 17.3704 _exptl_crystal_F_000 820.00 _reflns_d_resolution_high 0.7988 _[local]_cod_data_source_file jz1418Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' he29 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.45 _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 6619.29 6491.72 167.13 o 4 0 0 3809.48 3730.12 74.15 o 6 0 0 284.97 256.02 15.48 o 8 0 0 2258.65 2358.68 53.97 o 10 0 0 6426.36 6408.27 153.32 o 12 0 0 1183.04 1111.69 44.10 o 14 0 0 302.88 281.30 34.71 o 16 0 0 184.97 97.85 40.04 o 1 1 0 1872.33 1856.55 35.21 o 2 1 0 8.62 14.57 4.19 o 3 1 0 6732.62 7012.40 94.69 o 4 1 0 6189.40 6526.07 80.15 o 5 1 0 43.58 51.62 5.52 o 6 1 0 3298.39 3508.21 46.72 o 7 1 0 2713.18 2620.03 36.94 o 8 1 0 2356.74 2491.91 41.06 o 9 1 0 101.74 141.12 14.80 o 10 1 0 341.22 394.26 16.65 o 11 1 0 374.99 393.31 23.70 o 12 1 0 933.21 875.28 37.53 o 13 1 0 74.99 76.66 15.76 o 14 1 0 214.66 245.31 19.55 o 15 1 0 1.71 20.97 18.17 o 16 1 0 22.08 44.07 22.76 o 17 1 0 158.98 177.84 49.85 o 0 2 0 5462.83 5670.25 98.49 o 1 2 0 13645.02 14481.08 182.99 o 2 2 0 1905.13 2043.77 30.26 o 3 2 0 37.58 28.91 6.30 o 4 2 0 4108.88 4340.23 53.16 o 5 2 0 13154.32 13218.37 152.37 o 6 2 0 3.19 25.01 5.97 o 7 2 0 2634.64 2699.62 41.07 o 8 2 0 241.11 224.15 12.42 o 9 2 0 2.48 35.58 13.49 o 10 2 0 560.94 605.09 23.85 o 11 2 0 11.57 27.77 13.64 o 12 2 0 16.12 4.86 13.69 o 13 2 0 117.57 124.91 16.84 o 14 2 0 87.31 74.66 19.57 o 15 2 0 99.51 58.75 21.22 o 16 2 0 220.12 276.04 40.15 o 1 3 0 7718.33 8277.30 108.06 o 2 3 0 390.01 392.14 10.46 o 3 3 0 1893.23 1824.21 25.53 o 4 3 0 426.29 379.90 10.43 o 5 3 0 492.72 499.20 21.80 o 6 3 0 176.22 196.37 11.92 o 7 3 0 323.35 255.68 11.23 o 8 3 0 785.45 771.86 18.89 o 9 3 0 1.12 7.24 11.31 o 10 3 0 679.13 652.25 22.04 o 11 3 0 113.37 88.48 16.21 o 12 3 0 2742.83 2827.49 59.99 o 13 3 0 22.47 -5.69 17.53 o 14 3 0 1145.68 1121.50 51.28 o 15 3 0 153.83 221.54 35.26 o 16 3 0 300.68 240.84 46.52 o 0 4 0 2052.25 1764.18 37.80 o 1 4 0 38.72 47.64 7.91 o 2 4 0 2753.92 2723.70 38.99 o 3 4 0 4812.35 4437.70 307.88 o 4 4 0 1061.83 1038.35 20.64 o 5 4 0 215.92 220.84 10.68 o 6 4 0 728.61 667.68 19.58 o 7 4 0 954.09 884.77 23.38 o 8 4 0 55.06 64.03 12.54 o 9 4 0 21.02 31.38 15.44 o 10 4 0 1525.25 1603.86 38.94 o 11 4 0 24.75 54.04 18.96 o 12 4 0 2020.51 2086.69 53.53 o 13 4 0 13.00 12.40 37.15 o 14 4 0 59.31 118.08 25.96 o 15 4 0 610.28 625.06 53.46 o 1 5 0 369.83 367.25 14.52 o 2 5 0 1796.23 1830.29 34.57 o 3 5 0 233.39 197.97 12.47 o 4 5 0 687.74 644.79 24.06 o 5 5 0 819.84 772.09 21.96 o 6 5 0 179.25 154.01 13.87 o 7 5 0 383.16 404.70 24.41 o 8 5 0 1011.96 1016.79 31.06 o 9 5 0 32.38 -6.92 14.26 o 10 5 0 363.47 368.09 21.65 o 11 5 0 28.88 85.14 21.60 o 12 5 0 524.68 599.60 30.26 o 13 5 0 254.15 302.48 40.00 o 14 5 0 14.42 71.50 66.40 o 0 6 0 1399.97 1513.70 45.05 o 1 6 0 49.35 41.21 11.80 o 2 6 0 2266.13 2367.52 43.36 o 3 6 0 1392.32 1391.02 32.45 o 4 6 0 849.01 818.09 26.65 o 5 6 0 2114.46 2063.80 46.28 o 6 6 0 6.85 43.31 18.54 o 7 6 0 2254.38 2339.87 56.87 o 8 6 0 797.74 823.64 31.67 o 9 6 0 832.53 855.21 33.27 o 10 6 0 94.71 85.84 36.80 o 11 6 0 345.21 359.27 27.30 o 12 6 0 0.49 57.70 32.33 o 13 6 0 42.51 171.85 70.74 o 1 7 0 25.69 0.79 13.68 o 2 7 0 230.22 223.71 16.82 o 3 7 0 477.11 474.74 20.07 o 4 7 0 679.21 681.72 26.85 o 5 7 0 2989.21 2875.66 74.26 o 6 7 0 143.59 172.27 25.69 o 7 7 0 242.93 218.13 28.06 o 8 7 0 430.81 386.44 28.24 o 9 7 0 67.07 28.93 34.19 o 10 7 0 25.74 32.47 42.58 o 11 7 0 112.12 237.22 72.63 o 0 8 0 1350.39 1385.53 47.82 o 1 8 0 223.24 210.96 18.93 o 2 8 0 472.85 438.62 25.75 o 3 8 0 664.53 690.66 26.91 o 4 8 0 45.58 44.57 37.78 o 5 8 0 367.12 317.28 28.51 o 6 8 0 21.24 102.19 27.52 o 7 8 0 41.74 22.06 80.64 o 8 8 0 48.39 79.34 45.65 o 9 8 0 798.79 940.56 67.66 o 1 9 0 11.64 9.13 26.30 o 2 9 0 256.99 287.78 36.79 o 3 9 0 320.90 382.63 43.66 o 4 9 0 6.99 9.19 36.65 o 5 9 0 134.95 100.45 75.65 o -17 0 1 312.75 348.42 76.49 o -15 0 1 26.92 36.84 35.23 o -13 0 1 800.28 767.53 38.92 o -11 0 1 77.04 40.72 19.20 o -9 0 1 14828.70 14669.53 323.05 o -7 0 1 792.09 918.67 27.35 o -5 0 1 822.88 850.33 23.84 o -3 0 1 54968.91 56882.91 934.26 o -1 0 1 1560.63 1591.95 62.06 o 1 0 1 2271.78 2118.36 79.61 o 3 0 1 2717.24 2848.68 65.54 o 5 0 1 11538.82 11554.79 242.62 o 7 0 1 2367.81 2220.34 52.72 o 9 0 1 5739.15 5557.61 133.05 o 11 0 1 1400.11 1470.56 51.36 o 13 0 1 18.36 10.30 54.75 o 15 0 1 2078.01 2159.01 73.16 o 17 0 1 7.77 21.56 43.30 o -17 1 1 236.12 245.95 40.18 o -16 1 1 62.78 91.06 39.54 o -15 1 1 86.79 136.85 34.69 o -14 1 1 58.43 90.65 17.61 o -13 1 1 474.91 426.10 21.72 o -12 1 1 275.06 294.87 18.72 o -11 1 1 1359.02 1297.23 30.65 o -10 1 1 5501.48 5367.61 86.33 o -9 1 1 3928.83 3996.30 61.54 o -8 1 1 1354.65 1253.31 25.02 o -7 1 1 1278.45 1446.93 24.47 o -6 1 1 6796.08 7076.68 88.04 o -5 1 1 157.48 157.78 7.45 o -4 1 1 2036.25 2280.86 31.18 o -3 1 1 12640.32 13555.79 160.81 o -2 1 1 5617.30 5778.06 77.42 o -1 1 1 8859.49 9184.35 128.69 o 0 1 1 5966.06 6103.85 94.64 o 1 1 1 11493.23 10494.42 170.92 o 2 1 1 190.65 180.27 6.78 o 3 1 1 1681.07 1837.12 27.10 o 4 1 1 10.72 21.24 5.79 o 5 1 1 2745.35 2784.65 40.02 o 6 1 1 70.03 74.08 9.84 o 7 1 1 465.26 481.67 13.78 o 8 1 1 1377.48 1488.95 29.78 o 9 1 1 4416.57 4440.29 77.80 o 10 1 1 3220.74 3340.06 58.23 o 11 1 1 420.42 402.12 18.38 o 12 1 1 455.81 463.81 24.48 o 13 1 1 440.59 437.10 21.84 o 14 1 1 578.57 538.15 23.70 o 15 1 1 1110.12 1017.65 30.96 o 16 1 1 324.53 347.26 29.92 o -16 2 1 432.55 421.81 51.23 o -15 2 1 69.33 75.64 20.98 o -14 2 1 311.77 332.82 20.81 o -13 2 1 444.10 462.19 23.04 o -12 2 1 83.30 126.58 18.10 o -11 2 1 475.45 477.56 19.15 o -10 2 1 366.66 367.60 15.52 o -9 2 1 334.12 296.65 13.61 o -8 2 1 2153.73 2121.52 36.36 o -7 2 1 1189.16 1192.88 22.58 o -6 2 1 258.93 265.20 8.30 o -5 2 1 2766.69 2811.84 34.30 o -4 2 1 3881.87 3530.87 205.48 o -3 2 1 5016.12 5224.29 60.51 o -2 2 1 6842.53 7191.79 84.61 o -1 2 1 2835.89 3067.91 39.76 o 0 2 1 3210.35 3272.35 44.97 o 1 2 1 4495.41 4675.33 62.34 o 2 2 1 5027.98 5417.73 71.79 o 3 2 1 491.86 460.23 9.53 o 4 2 1 3247.49 3295.47 41.57 o 5 2 1 2.76 5.04 5.08 o 6 2 1 247.91 269.31 10.82 o 7 2 1 179.17 218.84 10.29 o 8 2 1 26.43 60.58 8.98 o 9 2 1 211.83 193.91 14.75 o 10 2 1 2711.02 2712.15 62.50 o 11 2 1 126.42 99.89 24.75 o 12 2 1 2.79 16.71 13.91 o 13 2 1 22.29 77.67 16.81 o 14 2 1 587.59 539.70 26.28 o 15 2 1 536.39 550.62 28.81 o 16 2 1 1159.87 1153.12 57.55 o -16 3 1 120.94 154.26 62.02 o -15 3 1 1540.42 1598.94 44.00 o -14 3 1 119.21 60.75 20.25 o -13 3 1 25.46 32.86 25.98 o -12 3 1 12.17 24.43 23.98 o -11 3 1 498.90 507.66 22.49 o -10 3 1 126.17 147.94 14.49 o -9 3 1 0.80 42.65 23.47 o -8 3 1 1612.34 1662.35 29.64 o -7 3 1 2843.46 2794.24 42.96 o -6 3 1 6080.45 6270.86 76.54 o -5 3 1 5651.65 6057.04 73.68 o -4 3 1 1045.49 1001.05 44.08 o -3 3 1 4700.01 3913.18 367.60 o -2 3 1 444.75 448.92 9.59 o -1 3 1 688.10 716.93 14.79 o 0 3 1 51.39 59.53 5.53 o 1 3 1 25.52 37.18 6.47 o 2 3 1 4335.20 4542.26 59.29 o 3 3 1 9117.34 9224.42 114.48 o 4 3 1 16.95 34.26 7.51 o 5 3 1 1833.27 1920.35 95.93 o 6 3 1 1021.40 992.45 19.77 o 7 3 1 3440.45 3415.00 50.59 o 8 3 1 1075.40 1084.19 24.43 o 9 3 1 155.58 174.21 14.06 o 10 3 1 823.19 806.06 33.03 o 11 3 1 20.24 42.99 16.29 o 12 3 1 34.04 62.32 29.45 o 13 3 1 316.61 239.37 20.88 o 14 3 1 980.99 1032.11 34.34 o 15 3 1 63.44 49.50 53.26 o 16 3 1 390.67 354.38 47.25 o -15 4 1 9.68 -19.15 48.76 o -14 4 1 12.07 -22.40 22.40 o -13 4 1 1439.13 1524.87 98.98 o -12 4 1 435.00 484.03 29.44 o -11 4 1 353.99 394.71 23.92 o -10 4 1 502.75 505.06 22.12 o -9 4 1 200.37 165.47 24.26 o -8 4 1 374.31 363.05 16.98 o -7 4 1 82.68 114.12 12.47 o -6 4 1 9.45 14.51 12.43 o -5 4 1 138.30 142.63 9.24 o -4 4 1 320.90 345.53 16.80 o -3 4 1 0.87 12.53 13.34 o -2 4 1 3486.79 3818.36 52.02 o -1 4 1 5862.28 5915.49 71.79 o 0 4 1 3083.91 3171.42 41.21 o 1 4 1 1087.19 963.48 18.19 o 2 4 1 755.86 895.81 17.50 o 3 4 1 107.53 129.01 8.87 o 4 4 1 444.41 445.04 13.26 o 5 4 1 825.35 884.04 20.70 o 6 4 1 1041.46 1112.54 26.25 o 7 4 1 46.11 54.01 13.42 o 8 4 1 225.16 194.93 16.89 o 9 4 1 1937.20 1885.46 42.39 o 10 4 1 283.49 272.64 31.69 o 11 4 1 384.20 399.55 25.04 o 12 4 1 1389.53 1389.37 41.99 o 13 4 1 404.42 420.01 27.65 o 14 4 1 0.34 22.82 24.03 o 15 4 1 0.32 -42.56 44.80 o -14 5 1 161.87 129.15 44.80 o -13 5 1 58.29 10.13 36.51 o -12 5 1 440.53 430.52 24.34 o -11 5 1 217.71 183.04 22.89 o -10 5 1 1267.38 1381.32 46.67 o -9 5 1 9.03 19.62 17.36 o -8 5 1 164.80 180.69 21.89 o -7 5 1 41.08 38.94 13.80 o -6 5 1 3501.18 3668.41 63.22 o -5 5 1 7.33 17.61 11.33 o -4 5 1 149.43 128.77 15.88 o -3 5 1 1232.40 1207.99 26.22 o -2 5 1 1087.87 954.40 24.54 o -1 5 1 177.96 144.72 11.60 o 0 5 1 0.29 19.57 11.41 o 1 5 1 36.90 72.74 10.82 o 2 5 1 3367.81 3230.12 57.22 o 3 5 1 2184.01 2108.00 40.67 o 4 5 1 361.78 387.75 14.81 o 5 5 1 30.48 37.21 13.69 o 6 5 1 103.59 73.58 13.02 o 7 5 1 1061.58 1083.33 30.02 o 8 5 1 341.50 338.86 18.07 o 9 5 1 0.14 -9.28 15.03 o 10 5 1 50.24 52.66 22.85 o 11 5 1 1470.03 1457.35 50.67 o 12 5 1 2709.20 2839.53 67.57 o 13 5 1 0.03 22.30 32.03 o 14 5 1 31.18 10.62 46.45 o -13 6 1 136.55 224.67 72.53 o -12 6 1 815.55 774.78 43.42 o -11 6 1 54.83 20.76 45.44 o -10 6 1 194.74 106.79 25.14 o -9 6 1 259.96 244.61 24.18 o -8 6 1 1083.26 1094.76 36.65 o -7 6 1 1917.65 1899.82 49.47 o -6 6 1 2.35 0.72 24.02 o -5 6 1 74.43 92.14 22.12 o -4 6 1 2573.56 2456.45 47.57 o -3 6 1 335.47 350.26 19.93 o -2 6 1 8.17 32.16 12.81 o -1 6 1 371.90 390.24 16.15 o 0 6 1 2173.16 2161.62 47.58 o 1 6 1 2528.30 2643.68 47.07 o 2 6 1 106.52 132.15 13.17 o 3 6 1 30.25 11.03 11.97 o 4 6 1 3152.00 3031.36 61.25 o 5 6 1 4.15 -6.28 16.45 o 6 6 1 323.12 361.02 22.57 o 7 6 1 429.78 389.87 35.35 o 8 6 1 151.16 166.53 21.82 o 9 6 1 126.47 133.62 22.69 o 10 6 1 160.38 232.11 36.11 o 11 6 1 947.21 995.91 36.75 o 12 6 1 102.70 46.24 37.86 o 13 6 1 846.27 822.20 88.00 o -11 7 1 0.32 -14.71 59.80 o -10 7 1 273.14 327.84 58.62 o -9 7 1 130.17 130.93 27.41 o -8 7 1 451.03 468.17 28.54 o -7 7 1 1312.48 1338.95 37.76 o -6 7 1 207.08 249.23 31.30 o -5 7 1 1609.51 1543.41 40.01 o -4 7 1 850.55 854.78 29.29 o -3 7 1 7.68 34.18 14.58 o -2 7 1 60.34 73.69 14.81 o -1 7 1 8.42 16.55 13.97 o 0 7 1 192.28 204.96 18.60 o 1 7 1 169.74 178.97 18.32 o 2 7 1 1244.85 1229.29 29.80 o 3 7 1 202.06 278.23 20.08 o 4 7 1 344.69 317.79 26.55 o 5 7 1 597.08 603.95 28.31 o 6 7 1 1686.61 1722.53 47.41 o 7 7 1 553.85 609.11 27.60 o 8 7 1 195.12 221.10 25.32 o 9 7 1 286.66 306.78 27.87 o 10 7 1 36.90 118.94 64.42 o 11 7 1 115.38 85.36 70.74 o -9 8 1 77.28 130.26 67.63 o -8 8 1 2.50 10.26 64.94 o -7 8 1 29.56 6.39 40.76 o -6 8 1 4.91 38.78 24.95 o -5 8 1 18.63 31.54 22.50 o -4 8 1 86.00 27.81 25.96 o -3 8 1 259.01 254.23 34.72 o -2 8 1 310.38 295.49 34.88 o -1 8 1 1269.15 1278.92 32.20 o 0 8 1 14.35 24.25 16.38 o 1 8 1 112.97 135.74 25.90 o 2 8 1 2778.67 2910.85 58.74 o 3 8 1 157.69 161.24 23.36 o 4 8 1 349.36 407.45 30.61 o 5 8 1 107.02 133.10 24.92 o 6 8 1 524.83 587.30 43.68 o 7 8 1 96.78 -0.50 41.34 o 8 8 1 0.07 18.74 43.04 o -5 9 1 85.05 137.24 74.51 o -4 9 1 140.34 183.98 40.38 o -3 9 1 0.03 -6.69 34.63 o -2 9 1 10.55 -27.93 38.20 o -1 9 1 416.68 469.14 30.16 o 0 9 1 1974.26 2046.05 51.79 o 1 9 1 1073.51 1039.15 53.77 o 2 9 1 95.76 145.46 33.40 o 3 9 1 198.37 284.33 41.31 o 4 9 1 73.52 90.37 38.42 o -16 0 2 106.37 0.33 42.58 o -14 0 2 77.62 72.12 31.57 o -12 0 2 12426.73 12548.48 285.36 o -10 0 2 368.21 377.56 40.53 o -8 0 2 74.73 122.33 15.82 o -6 0 2 429.17 532.60 20.07 o -4 0 2 7467.21 7820.11 148.36 o -2 0 2 1342.69 1334.10 33.50 o 0 0 2 19099.24 17818.10 444.29 o 2 0 2 60.42 68.22 7.65 o 4 0 2 553.07 559.03 17.27 o 6 0 2 8501.62 8762.72 167.37 o 8 0 2 3443.94 3490.84 88.47 o 10 0 2 973.52 842.62 46.23 o 12 0 2 24.61 24.55 29.48 o 14 0 2 691.79 596.18 43.59 o 16 0 2 2.19 41.65 103.14 o -17 1 2 0.09 -24.07 54.64 o -16 1 2 250.19 253.00 28.37 o -15 1 2 330.57 419.99 29.86 o -14 1 2 1152.11 1123.41 33.98 o -13 1 2 56.98 88.07 15.63 o -12 1 2 102.16 136.05 15.35 o -11 1 2 11.85 25.11 14.53 o -10 1 2 230.86 257.27 22.75 o -9 1 2 3467.92 3509.62 55.29 o -8 1 2 36.95 66.21 8.92 o -7 1 2 0.52 16.65 8.98 o -6 1 2 6565.47 6925.91 84.76 o -5 1 2 10306.88 10733.46 129.69 o -4 1 2 57.23 53.49 5.13 o -3 1 2 1187.48 1250.47 18.15 o -2 1 2 5353.94 5238.24 71.27 o -1 1 2 0.85 9.40 4.17 o 0 1 2 2126.85 2220.34 34.06 o 1 1 2 939.27 920.51 14.21 o 2 1 2 1649.48 1724.18 26.04 o 3 1 2 0.31 8.51 4.89 o 4 1 2 6.97 4.43 8.07 o 5 1 2 1325.09 1520.87 26.14 o 6 1 2 3160.32 3251.83 49.26 o 7 1 2 2630.32 2547.00 40.85 o 8 1 2 200.26 199.53 11.83 o 9 1 2 97.91 88.95 13.25 o 10 1 2 565.42 551.41 29.20 o 11 1 2 550.52 532.71 20.10 o 12 1 2 3641.68 3636.33 64.71 o 13 1 2 773.71 749.19 25.35 o 14 1 2 2.79 9.05 27.88 o 15 1 2 11.17 12.37 18.35 o 16 1 2 149.07 220.23 51.15 o -16 2 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