#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010923.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_2010923_Fobs loop_ _publ_author_name 'Hensen, Karl' 'Mayr-Stein, Ralf' 'Spangenberg, Bj\"orn' 'Bolte, Michael' _publ_section_title ; Complexes of mixed silicon halides with 4-picoline ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 610 _journal_page_last 613 _journal_volume 56 _journal_year 2000 _space_group_IT_number 53 _symmetry_space_group_name_Hall '-P 2ac 2' _symmetry_space_group_name_H-M 'P m n a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3298 _cell_length_b 8.2819 _cell_length_c 13.4126 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.7998 _[local]_cod_data_source_file ln1098Vsup6.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' he16 in Pmna' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.40 _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, z+1/2' '-x+1/2, y, -z+1/2' 'x, -y, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z-1/2' '-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 2 0 0 4526.98 4570.61 77.98 o 4 0 0 60221.37 58315.25 870.38 o 6 0 0 1621.46 1513.62 66.50 o 8 0 0 7558.88 7015.47 267.16 o 2 1 0 12248.72 11576.55 152.43 o 4 1 0 8652.42 8267.69 97.04 o 6 1 0 1832.70 1749.44 39.45 o 8 1 0 1115.21 1088.05 49.35 o 0 2 0 6454.84 7376.58 163.98 o 2 2 0 12819.10 11832.02 171.23 o 4 2 0 2523.09 2465.61 36.37 o 6 2 0 2120.54 2029.95 43.04 o 8 2 0 131.91 95.87 33.09 o 0 3 0 42820.53 46198.17 1081.07 o 2 3 0 39364.02 36971.68 390.85 o 4 3 0 15826.68 15203.57 158.55 o 6 3 0 8761.83 8193.76 132.58 o 8 3 0 1529.83 1556.96 51.23 o 0 4 0 16473.73 19392.76 345.28 o 2 4 0 8325.66 8046.98 99.69 o 4 4 0 7388.22 7273.63 107.71 o 6 4 0 2546.09 2595.97 57.36 o 8 4 0 1224.97 1163.51 75.78 o 0 5 0 4743.06 5058.24 103.23 o 2 5 0 1873.75 1987.48 39.02 o 4 5 0 1954.96 1868.99 41.30 o 6 5 0 156.17 141.71 33.98 o 8 5 0 104.05 297.45 150.62 o 0 6 0 25504.81 27216.10 603.94 o 2 6 0 11961.99 11975.03 175.44 o 4 6 0 12864.55 12698.21 212.35 o 6 6 0 2546.05 2504.56 89.48 o 0 7 0 10430.38 11096.04 265.82 o 2 7 0 3465.01 3459.21 75.95 o 4 7 0 6134.38 6035.54 181.54 o 6 7 0 1168.23 1141.12 88.98 o 0 8 0 858.74 867.79 61.18 o 2 8 0 577.45 594.24 58.06 o 4 8 0 257.14 312.12 130.49 o 0 9 0 5741.84 6143.14 242.19 o 2 9 0 7257.81 7707.23 167.59 o 4 9 0 2834.33 2653.74 150.97 o 0 10 0 2070.46 2245.64 139.26 o 2 10 0 3366.31 3587.86 192.69 o 1 0 1 4729.07 4384.71 90.71 o 3 0 1 563.90 605.93 19.56 o 5 0 1 7878.35 7482.18 92.12 o 7 0 1 2037.45 1991.06 73.80 o 9 0 1 3009.34 2890.29 113.37 o 0 1 1 147.08 229.29 23.84 o 1 1 1 3095.59 3016.76 45.64 o 2 1 1 23337.86 22296.76 167.98 o 3 1 1 6.11 5.94 9.34 o 4 1 1 349.71 314.19 14.07 o 5 1 1 2523.78 2416.74 29.86 o 6 1 1 3348.92 3312.13 39.60 o 7 1 1 264.73 250.84 21.17 o 8 1 1 7.12 -11.01 27.40 o 9 1 1 988.64 1055.14 49.13 o 0 2 1 9794.18 11093.44 308.77 o 1 2 1 49.09 94.73 9.63 o 2 2 1 6661.39 6435.89 61.83 o 3 2 1 1311.26 1269.29 16.57 o 4 2 1 3442.07 3361.68 33.19 o 5 2 1 595.72 574.91 18.38 o 6 2 1 1230.75 1212.74 25.61 o 7 2 1 1228.55 1202.47 30.69 o 8 2 1 411.86 417.09 29.80 o 0 3 1 790.34 968.83 22.08 o 1 3 1 57.39 67.33 9.66 o 2 3 1 1336.39 1413.93 19.06 o 3 3 1 4858.44 4770.67 50.22 o 4 3 1 145.10 168.65 12.39 o 5 3 1 2023.02 1933.07 25.72 o 6 3 1 322.25 317.34 19.64 o 7 3 1 4328.12 4045.67 50.95 o 8 3 1 14.70 -6.95 22.20 o 0 4 1 3962.49 4480.52 75.53 o 1 4 1 5.01 11.80 9.91 o 2 4 1 4078.79 4150.64 40.16 o 3 4 1 753.77 716.02 16.44 o 4 4 1 1667.70 1606.14 26.38 o 5 4 1 399.13 414.14 23.65 o 6 4 1 757.36 714.10 24.68 o 7 4 1 888.20 862.04 32.72 o 8 4 1 139.33 126.18 35.22 o 0 5 1 3116.65 3179.29 50.71 o 1 5 1 216.60 228.47 13.77 o 2 5 1 5197.88 5688.70 60.90 o 3 5 1 263.31 297.77 18.30 o 4 5 1 1542.00 1445.45 24.51 o 5 5 1 1060.57 1144.73 28.87 o 6 5 1 1349.74 1318.08 33.58 o 7 5 1 428.58 434.01 40.28 o 8 5 1 159.89 288.75 75.61 o 0 6 1 31.12 22.75 24.43 o 1 6 1 829.69 898.81 23.09 o 2 6 1 220.44 216.32 19.33 o 3 6 1 543.03 520.78 24.99 o 4 6 1 38.71 63.97 38.78 o 5 6 1 3113.09 3006.69 56.63 o 6 6 1 123.43 160.01 38.29 o 7 6 1 1294.47 1332.95 60.31 o 0 7 1 1295.64 1416.00 60.14 o 1 7 1 569.84 605.32 28.36 o 2 7 1 1797.58 1759.10 40.09 o 3 7 1 13.52 39.52 37.43 o 4 7 1 509.64 554.51 35.02 o 5 7 1 1047.06 1108.35 52.89 o 6 7 1 418.84 349.68 45.49 o 0 8 1 1891.50 2083.80 70.91 o 1 8 1 33.48 11.46 23.95 o 2 8 1 1719.96 1749.58 43.65 o 3 8 1 680.08 685.89 42.13 o 4 8 1 1042.94 1014.63 58.18 o 5 8 1 123.54 143.75 72.97 o 0 9 1 286.69 293.45 85.48 o 1 9 1 14.47 76.75 41.06 o 2 9 1 8.15 63.19 36.77 o 3 9 1 792.86 957.66 57.09 o 4 9 1 223.50 103.19 87.39 o 0 10 1 427.56 409.17 64.76 o 1 10 1 89.45 126.44 50.55 o 2 10 1 487.80 459.52 60.52 o 0 0 2 13786.79 13125.32 389.30 o 2 0 2 26461.40 24509.52 361.10 o 4 0 2 6093.27 5837.16 73.00 o 6 0 2 4069.38 4089.73 66.21 o 8 0 2 756.80 842.97 62.74 o 0 1 2 9803.12 10565.83 318.62 o 1 1 2 11.20 10.41 9.24 o 2 1 2 2774.16 2689.42 31.35 o 3 1 2 3598.17 3704.87 43.00 o 4 1 2 3933.21 3883.83 36.26 o 5 1 2 1867.65 1808.65 26.00 o 6 1 2 409.24 425.59 20.34 o 7 1 2 2767.00 2707.63 40.12 o 8 1 2 649.85 683.84 31.10 o 9 1 2 1010.70 929.38 41.22 o 0 2 2 2124.86 2484.03 54.69 o 1 2 2 37.46 36.68 8.22 o 2 2 2 4422.74 4437.50 41.20 o 3 2 2 2437.06 2486.35 25.16 o 4 2 2 621.73 587.44 16.52 o 5 2 2 1999.24 1905.58 27.39 o 6 2 2 1030.59 965.33 23.98 o 7 2 2 2385.87 2319.60 36.63 o 8 2 2 13.56 3.72 24.58 o 0 3 2 11144.02 11660.01 162.33 o 1 3 2 21.72 40.11 9.88 o 2 3 2 16117.75 15262.14 159.86 o 3 3 2 3.54 0.47 9.91 o 4 3 2 4532.08 4503.82 40.91 o 5 3 2 16.48 2.39 13.43 o 6 3 2 3770.03 3630.93 47.58 o 7 3 2 0.68 1.90 19.12 o 8 3 2 484.64 512.55 32.26 o 0 4 2 1326.28 1423.54 29.21 o 1 4 2 915.60 1010.88 16.55 o 2 4 2 8172.21 8156.68 76.51 o 3 4 2 647.95 625.52 15.30 o 4 4 2 630.42 592.27 17.38 o 5 4 2 2818.68 2783.73 38.95 o 6 4 2 2562.42 2563.40 41.89 o 7 4 2 1276.28 1278.13 33.61 o 8 4 2 62.52 -7.66 48.64 o 0 5 2 1818.60 1884.41 41.04 o 1 5 2 8.63 -3.39 12.76 o 2 5 2 400.89 413.33 17.06 o 3 5 2 1497.54 1485.18 30.68 o 4 5 2 790.11 766.11 23.19 o 5 5 2 1161.53 1142.04 29.07 o 6 5 2 24.73 24.83 19.86 o 7 5 2 1658.37 1617.19 39.12 o 0 6 2 9431.11 9864.97 217.25 o 1 6 2 75.93 61.82 22.64 o 2 6 2 3666.61 3882.43 52.39 o 3 6 2 16.81 52.04 21.74 o 4 6 2 4886.44 4609.25 87.66 o 5 6 2 55.94 81.13 21.64 o 6 6 2 856.52 844.11 40.57 o 7 6 2 11.37 39.08 59.34 o 0 7 2 4925.78 5208.97 117.05 o 1 7 2 345.78 375.04 26.11 o 2 7 2 791.84 810.45 31.32 o 3 7 2 348.88 426.73 29.37 o 4 7 2 2987.77 2827.81 60.95 o 5 7 2 1560.06 1479.66 44.27 o 6 7 2 239.51 274.10 44.54 o 0 8 2 4.24 13.39 36.01 o 1 8 2 13.84 31.16 24.39 o 2 8 2 756.23 820.39 51.09 o 3 8 2 968.37 977.10 45.64 o 4 8 2 24.71 31.80 32.18 o 5 8 2 338.48 364.83 54.45 o 0 9 2 1424.04 1491.29 67.95 o 1 9 2 31.19 39.53 31.23 o 2 9 2 3114.47 3252.64 139.00 o 3 9 2 66.19 86.73 58.28 o 4 9 2 697.42 629.62 69.24 o 0 10 2 698.87 621.12 94.45 o 1 10 2 120.71 219.52 48.58 o 2 10 2 1369.48 1415.68 75.27 o 1 0 3 231.18 283.63 30.93 o 3 0 3 6.48 33.30 12.52 o 5 0 3 279.37 275.84 22.57 o 7 0 3 1.43 -4.60 27.59 o 9 0 3 137.23 72.83 56.79 o 0 1 3 38394.48 41764.29 614.96 o 1 1 3 75.03 73.73 7.98 o 2 1 3 30820.71 28325.13 218.60 o 3 1 3 28.94 17.38 9.02 o 4 1 3 14054.15 13603.97 104.30 o 5 1 3 145.89 128.59 14.80 o 6 1 3 5444.84 5325.51 58.01 o 7 1 3 3.76 -18.06 18.06 o 8 1 3 1475.58 1505.50 36.11 o 0 2 3 39554.41 41475.41 617.33 o 1 2 3 121.47 126.95 9.06 o 2 2 3 28773.51 27554.67 221.11 o 3 2 3 177.39 167.11 12.12 o 4 2 3 15008.63 13961.31 110.58 o 5 2 3 25.29 29.83 14.07 o 6 2 3 6070.88 6076.38 60.41 o 7 2 3 116.68 102.69 26.88 o 8 2 3 1754.08 1719.21 44.61 o 0 3 3 510.37 596.60 21.15 o 1 3 3 96.25 102.73 9.69 o 2 3 3 137.88 145.59 9.79 o 3 3 3 329.76 309.13 13.39 o 4 3 3 372.14 371.11 15.44 o 5 3 3 7.39 19.81 14.58 o 6 3 3 89.32 94.12 17.62 o 7 3 3 216.74 211.92 23.14 o 8 3 3 150.41 78.19 26.52 o 0 4 3 18393.95 18316.71 230.77 o 1 4 3 575.27 630.85 13.71 o 2 4 3 16359.55 16305.92 157.82 o 3 4 3 549.91 546.93 18.72 o 4 4 3 7995.35 7759.20 73.84 o 5 4 3 152.29 164.55 17.88 o 6 4 3 3299.82 3390.93 58.92 o 7 4 3 232.30 240.48 31.48 o 8 4 3 707.81 812.31 48.85 o 0 5 3 20462.47 21129.00 294.57 o 1 5 3 429.55 441.96 18.96 o 2 5 3 16901.09 17012.80 179.44 o 3 5 3 233.89 225.27 19.31 o 4 5 3 10216.00 10066.34 121.01 o 5 5 3 298.53 328.46 28.27 o 6 5 3 4333.63 4234.09 53.73 o 7 5 3 53.08 50.36 24.04 o 0 6 3 17.66 -15.60 21.05 o 1 6 3 776.11 798.56 26.23 o 2 6 3 1795.76 1854.18 36.56 o 3 6 3 336.22 323.19 23.77 o 4 6 3 42.62 5.92 22.65 o 5 6 3 594.15 580.58 28.25 o 6 6 3 985.41 931.41 35.11 o 7 6 3 63.71 33.85 58.02 o 0 7 3 6451.43 6371.95 115.21 o 1 7 3 29.12 46.93 20.05 o 2 7 3 6867.01 6880.38 126.44 o 3 7 3 4.44 -2.51 24.91 o 4 7 3 2853.23 2971.82 63.65 o 5 7 3 37.63 32.38 37.84 o 6 7 3 1436.91 1390.77 61.59 o 0 8 3 7660.51 8342.12 173.67 o 1 8 3 53.19 51.38 39.14 o 2 8 3 8752.00 8862.99 159.89 o 3 8 3 75.95 17.84 30.78 o 4 8 3 4140.02 4032.58 85.17 o 5 8 3 12.89 25.68 36.67 o 0 9 3 282.73 248.96 58.59 o 1 9 3 152.36 146.36 34.23 o 2 9 3 709.13 690.72 45.09 o 3 9 3 234.63 221.54 39.01 o 4 9 3 275.37 275.34 49.03 o 0 10 3 2810.45 2572.04 108.70 o 1 10 3 0.42 52.59 36.06 o 0 0 4 5303.52 5411.72 122.46 o 2 0 4 2645.22 2614.03 44.97 o 4 0 4 1152.02 1146.60 25.37 o 6 0 4 577.61 590.92 31.05 o 8 0 4 35.47 -28.44 28.44 o 0 1 4 37.91 60.73 14.06 o 1 1 4 6.68 15.83 9.22 o 2 1 4 3133.83 3057.72 29.69 o 3 1 4 3475.16 3432.81 32.76 o 4 1 4 3.62 12.07 13.07 o 5 1 4 2222.30 2220.32 32.34 o 6 1 4 613.48 651.17 21.85 o 7 1 4 3198.11 3027.34 42.93 o 8 1 4 24.33 -10.26 23.00 o 0 2 4 2100.96 2072.69 37.31 o 1 2 4 191.15 199.06 9.03 o 2 2 4 48.50 52.86 9.96 o 3 2 4 2023.80 1991.39 24.45 o 4 2 4 995.94 1003.62 18.86 o 5 2 4 2750.74 2727.62 36.00 o 6 2 4 8.09 30.58 17.22 o 7 2 4 2431.65 2340.79 38.19 o 8 2 4 109.18 149.14 29.73 o 0 3 4 7938.28 8549.21 111.38 o 1 3 4 471.65 535.20 14.14 o 2 3 4 272.55 267.41 12.68 o 3 3 4 294.91 340.94 16.80 o 4 3 4 3022.71 3021.74 33.81 o 5 3 4 84.85 54.14 15.42 o 6 3 4 11.61 13.82 17.70 o 7 3 4 65.69 66.32 21.76 o 8 3 4 361.06 310.18 34.97 o 0 4 4 1582.60 1573.05 28.39 o 1 4 4 287.36 319.53 13.41 o 2 4 4 78.68 66.66 13.19 o 3 4 4 1468.49 1441.57 26.44 o 4 4 4 844.48 819.35 25.34 o 5 4 4 2339.05 2273.38 33.70 o 6 4 4 7.23 26.74 19.99 o 7 4 4 1954.96 1908.65 47.88 o 8 4 4 134.02 72.96 34.30 o 0 5 4 29.17 35.49 26.59 o 1 5 4 32.36 36.59 19.01 o 2 5 4 1551.67 1607.18 34.69 o 3 5 4 2333.34 2274.10 37.78 o 4 5 4 50.47 35.28 18.94 o 5 5 4 952.68 944.03 28.74 o 6 5 4 370.73 422.97 28.15 o 7 5 4 2442.05 2418.44 53.48 o 0 6 4 884.63 931.29 38.80 o 1 6 4 7.93 12.47 18.62 o 2 6 4 1637.62 1693.11 38.26 o 3 6 4 0.28 -9.75 20.90 o 4 6 4 323.81 305.84 25.93 o 5 6 4 9.44 -20.46 20.61 o 6 6 4 374.32 338.37 29.95 o 7 6 4 0.01 37.41 40.88 o 0 7 4 661.71 610.22 42.30 o 1 7 4 25.56 14.76 20.45 o 2 7 4 84.51 89.05 25.39 o 3 7 4 1736.47 1752.82 42.86 o 4 7 4 375.17 353.46 34.79 o 5 7 4 610.98 650.70 57.70 o 6 7 4 19.73 31.20 34.75 o 0 8 4 513.03 460.56 57.42 o 1 8 4 128.90 102.01 55.92 o 2 8 4 1.87 46.55 27.58 o 3 8 4 399.70 465.53 36.44 o 4 8 4 238.90 324.94 42.57 o 5 8 4 999.52 992.09 57.97 o 0 9 4 845.29 646.80 66.20 o 1 9 4 61.82 55.00 34.11 o 2 9 4 237.51 208.35 37.25 o 3 9 4 19.97 8.47 40.51 o 0 10 4 421.88 365.83 92.49 o 1 0 5 81.52 117.97 14.00 o 3 0 5 2100.04 1994.89 32.61 o 5 0 5 2167.25 2203.70 40.70 o 7 0 5 2236.50 2398.74 62.66 o 0 1 5 17635.03 17274.15 212.86 o 1 1 5 24.00 45.37 8.76 o 2 1 5 11538.94 11311.32 96.04 o 3 1 5 729.27 709.04 15.41 o 4 1 5 7546.36 7621.13 66.65 o 5 1 5 287.81 275.88 18.00 o 6 1 5 2632.17 2736.61 38.46 o 7 1 5 761.62 816.46 29.88 o 8 1 5 992.21 1059.93 35.08 o 0 2 5 17701.86 16813.01 249.87 o 1 2 5 4737.05 4969.16 43.32 o 2 2 5 12320.88 11969.22 96.65 o 3 2 5 600.75 627.99 16.28 o 4 2 5 7688.77 7422.52 65.43 o 5 2 5 3164.85 3158.36 37.99 o 6 2 5 3192.01 3390.65 45.28 o 7 2 5 9.39 -5.90 23.94 o 8 2 5 1117.59 1133.31 51.88 o 0 3 5 357.88 377.67 18.61 o 1 3 5 894.88 909.52 15.66 o 2 3 5 97.60 123.70 12.97 o 3 3 5 520.81 484.82 16.68 o 4 3 5 253.30 277.31 18.48 o 5 3 5 3155.42 3204.73 38.77 o 6 3 5 59.03 41.62 21.49 o 7 3 5 1167.97 1182.55 31.30 o 8 3 5 81.54 102.41 32.22 o 0 4 5 10145.27 10100.88 131.10 o 1 4 5 801.54 817.23 18.20 o 2 4 5 5509.49 5432.03 60.15 o 3 4 5 17.07 -2.36 14.47 o 4 4 5 4896.90 4963.29 69.36 o 5 4 5 1191.34 1197.07 27.00 o 6 4 5 1251.21 1228.97 32.33 o 7 4 5 60.54 93.61 28.19 o 8 4 5 641.27 622.33 79.80 o 0 5 5 9571.11 9734.72 160.63 o 1 5 5 157.86 141.55 19.98 o 2 5 5 8488.73 8600.41 130.56 o 3 5 5 1156.93 1086.84 29.71 o 4 5 5 4947.43 4856.06 64.06 o 5 5 5 59.83 62.34 19.85 o 6 5 5 2531.27 2519.45 43.04 o 7 5 5 830.74 803.47 38.71 o 0 6 5 964.00 1019.81 39.92 o 1 6 5 761.49 754.35 28.17 o 2 6 5 112.50 132.78 28.72 o 3 6 5 170.00 153.56 24.05 o 4 6 5 688.53 680.47 33.05 o 5 6 5 2149.49 2074.25 43.29 o 6 6 5 82.34 156.55 27.91 o 0 7 5 3387.20 3256.78 83.63 o 1 7 5 6.37 3.39 25.19 o 2 7 5 2384.10 2387.88 47.87 o 3 7 5 250.23 292.34 29.28 o 4 7 5 1673.03 1562.34 46.25 o 5 7 5 78.11 56.63 27.21 o 6 7 5 535.92 540.99 39.39 o 0 8 5 5228.93 5137.56 117.68 o 1 8 5 188.91 196.56 29.42 o 2 8 5 3163.03 3067.17 79.73 o 3 8 5 18.08 32.96 29.58 o 4 8 5 3005.65 2855.19 89.97 o 5 8 5 487.54 545.15 48.82 o 0 9 5 476.84 326.69 61.08 o 1 9 5 235.98 170.49 42.14 o 2 9 5 270.34 254.74 39.56 o 3 9 5 104.48 130.24 44.74 o 0 0 6 28070.54 27804.76 417.76 o 2 0 6 29034.58 27662.67 338.07 o 4 0 6 11075.79 10898.05 161.31 o 6 0 6 6447.02 6869.88 95.08 o 8 0 6 1065.31 1254.52 70.08 o 0 1 6 6378.73 6482.48 160.46 o 1 1 6 773.90 884.83 16.23 o 2 1 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