#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217050.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_2217050_Fobs loop_ _publ_author_name 'Rotar, Adina' 'Varga, Richard A.' 'Silvestru, Cristian' _publ_section_title ; Substitutional disorder in a hypervalent diorganotin(IV) dihalide ; _journal_coeditor_code GD2029 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m45 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.105 _cell_angle_gamma 90.000 _cell_length_a 17.0221 _cell_length_b 8.2387 _cell_length_c 14.7510 _exptl_crystal_F_000 974.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file gd2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 372rich in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.85 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 64180.35 62269.87 1573.61 o 4 0 0 23245.04 22586.66 576.27 o 6 0 0 1169.63 1132.62 39.22 o 8 0 0 1776.26 1817.00 72.05 o 10 0 0 3007.98 3091.87 98.04 o 12 0 0 8711.41 9152.53 267.01 o 14 0 0 513.09 493.14 47.47 o 16 0 0 5003.26 4830.17 192.66 o 18 0 0 2797.86 2902.23 197.60 o 1 1 0 34690.27 34906.79 678.84 o 3 1 0 28223.59 28271.25 551.65 o 5 1 0 13424.86 13947.71 255.59 o 7 1 0 4691.39 4705.63 126.87 o 9 1 0 932.30 971.30 42.04 o 11 1 0 59.49 71.67 12.11 o 13 1 0 27.34 37.07 9.52 o 15 1 0 1372.76 1322.21 83.11 o 17 1 0 1421.80 1456.14 70.31 o 19 1 0 1213.12 1373.61 72.24 o 0 2 0 29186.43 28824.59 732.65 o 2 2 0 18269.78 19310.34 350.68 o 4 2 0 324.43 429.16 25.20 o 6 2 0 2739.71 2770.70 94.65 o 8 2 0 5784.11 5600.77 119.44 o 10 2 0 4801.41 4666.15 109.38 o 12 2 0 4072.34 3823.71 106.97 o 14 2 0 323.16 377.37 30.86 o 16 2 0 137.05 133.88 23.39 o 18 2 0 15.34 7.08 14.30 o 1 3 0 16350.69 16233.81 298.51 o 3 3 0 14751.32 14992.13 277.21 o 5 3 0 13440.43 13544.13 252.98 o 7 3 0 17484.42 18117.02 381.55 o 9 3 0 15463.10 15203.50 314.16 o 11 3 0 4963.96 4674.48 113.21 o 13 3 0 652.77 646.88 39.99 o 15 3 0 2530.25 2413.91 83.11 o 17 3 0 1277.72 1429.80 71.26 o 0 4 0 8289.67 8203.64 223.91 o 2 4 0 21908.01 22403.98 411.66 o 4 4 0 17114.54 17254.67 321.62 o 6 4 0 8471.17 8684.29 202.28 o 8 4 0 9971.76 9563.69 234.01 o 10 4 0 3739.73 3667.79 106.11 o 12 4 0 1084.25 969.17 45.71 o 14 4 0 2126.76 2042.22 75.01 o 16 4 0 589.41 624.48 43.95 o 1 5 0 6014.67 6060.79 123.99 o 3 5 0 3930.30 4035.75 88.05 o 5 5 0 1421.65 1575.06 43.46 o 7 5 0 2.53 43.36 13.15 o 9 5 0 1041.78 1079.28 47.16 o 11 5 0 50.70 70.88 13.45 o 13 5 0 208.67 172.16 22.94 o 15 5 0 30.10 36.69 14.07 o 0 6 0 1697.86 1524.06 196.83 o 2 6 0 756.78 796.78 32.00 o 4 6 0 674.33 641.50 27.10 o 6 6 0 531.61 556.05 35.37 o 8 6 0 4923.08 5016.56 140.05 o 10 6 0 3773.00 3730.07 113.74 o 12 6 0 3012.35 3102.94 102.50 o 14 6 0 1572.36 1691.25 70.43 o 1 7 0 640.83 675.51 30.84 o 3 7 0 1999.79 1926.37 54.57 o 5 7 0 5215.01 4963.75 138.11 o 7 7 0 6909.09 6604.96 202.50 o 9 7 0 4030.69 4075.51 123.53 o 11 7 0 3963.03 4120.81 149.32 o 13 7 0 2581.00 2396.69 104.51 o 0 8 0 0.48 18.67 16.89 o 2 8 0 457.12 487.74 43.13 o 4 8 0 1141.41 1024.90 74.23 o 6 8 0 2071.80 1866.17 106.91 o 8 8 0 914.56 932.95 81.19 o 10 8 0 1251.66 1250.04 98.17 o 1 9 0 330.78 262.44 55.57 o 3 9 0 124.50 161.43 31.43 o 5 9 0 31.71 58.66 30.87 o 7 9 0 10.22 73.33 22.61 o -19 1 1 959.34 997.33 83.71 o -17 1 1 3053.78 2990.81 113.42 o -15 1 1 3867.08 4030.17 186.42 o -13 1 1 6652.51 6523.09 149.07 o -11 1 1 9635.46 9210.63 235.07 o -9 1 1 6151.58 6311.04 183.79 o -7 1 1 10203.72 10636.26 199.93 o -5 1 1 5604.08 5273.58 111.74 o -3 1 1 378.37 431.79 14.04 o -1 1 1 40918.44 40722.71 800.26 o 1 1 1 49580.94 49520.95 970.67 o 3 1 1 1571.85 1668.45 50.51 o 5 1 1 14729.70 14185.01 331.94 o 7 1 1 14606.75 14065.76 260.75 o 9 1 1 18671.77 18585.12 344.66 o 11 1 1 17620.50 18255.41 373.54 o 13 1 1 2318.43 2274.55 74.29 o 15 1 1 63.95 95.40 17.48 o 17 1 1 2148.24 1979.00 86.73 o -18 2 1 2468.14 2412.03 100.62 o -16 2 1 4474.00 4522.64 151.19 o -14 2 1 7928.04 8078.47 205.71 o -12 2 1 6545.52 6463.98 147.19 o -10 2 1 26014.12 27410.09 502.70 o -8 2 1 19443.04 20244.90 373.72 o -6 2 1 12645.08 13036.98 243.13 o -4 2 1 126.77 175.25 10.02 o -2 2 1 255.45 334.00 18.03 o 0 2 1 1026.77 1041.92 24.50 o 2 2 1 68545.03 69785.63 1249.03 o 4 2 1 21023.04 21287.12 424.55 o 6 2 1 38985.37 39530.64 713.62 o 8 2 1 23650.32 23568.17 432.30 o 10 2 1 18309.81 18104.86 370.29 o 12 2 1 4799.65 4954.21 145.92 o 14 2 1 3697.94 3520.79 161.10 o 16 2 1 1555.08 1413.81 68.58 o 18 2 1 1265.56 1218.79 67.98 o -17 3 1 450.22 483.45 45.33 o -15 3 1 2197.35 2261.46 80.07 o -13 3 1 5053.28 5222.93 143.81 o -11 3 1 4347.10 4341.17 120.09 o -9 3 1 5491.97 5519.16 114.79 o -7 3 1 509.84 516.03 20.01 o -5 3 1 307.87 313.21 14.31 o -3 3 1 353.69 347.08 19.45 o -1 3 1 5489.65 5816.92 112.93 o 1 3 1 2074.02 2400.35 52.29 o 3 3 1 18514.66 18006.89 331.51 o 5 3 1 9367.56 9524.91 182.06 o 7 3 1 12489.01 12464.61 236.60 o 9 3 1 8793.80 8639.91 187.76 o 11 3 1 1103.36 1055.86 44.15 o 13 3 1 1583.86 1543.11 59.04 o 15 3 1 666.64 752.33 52.99 o 17 3 1 29.80 67.52 17.51 o -18 4 1 575.01 606.35 52.59 o -16 4 1 210.17 198.07 24.51 o -14 4 1 1.55 22.21 11.54 o -12 4 1 1792.79 1708.70 69.23 o -10 4 1 1737.64 1808.13 65.41 o -8 4 1 2388.30 2486.49 96.26 o -6 4 1 8552.04 8717.60 171.03 o -4 4 1 5753.76 5654.23 114.42 o -2 4 1 11986.17 12098.48 228.47 o 0 4 1 7535.23 7530.30 146.89 o 2 4 1 23544.99 25224.71 462.62 o 4 4 1 61.42 78.82 8.63 o 6 4 1 28.97 54.55 7.38 o 8 4 1 266.54 260.47 22.12 o 10 4 1 366.18 376.69 25.48 o 12 4 1 13.31 24.79 11.83 o 14 4 1 1239.71 1346.89 57.18 o 16 4 1 826.61 822.38 58.52 o -17 5 1 1617.54 1594.55 69.41 o -15 5 1 1693.25 1680.71 70.11 o -13 5 1 1854.96 1893.23 71.91 o -11 5 1 580.05 654.78 41.97 o -9 5 1 2904.12 2951.61 104.86 o -7 5 1 5654.69 5515.89 129.59 o -5 5 1 12408.07 12292.17 236.09 o -3 5 1 25809.98 26379.61 486.06 o -1 5 1 25781.48 26772.59 543.58 o 1 5 1 14734.61 15566.31 293.20 o 3 5 1 8022.42 7977.66 159.08 o 5 5 1 877.97 957.12 33.57 o 7 5 1 1176.04 1248.00 43.08 o 9 5 1 4167.91 4061.92 116.26 o 11 5 1 2519.17 2475.92 83.19 o 13 5 1 3924.92 3921.07 119.52 o 15 5 1 2428.58 2224.16 83.03 o -14 6 1 879.27 931.30 53.39 o -12 6 1 2310.44 2358.57 84.14 o -10 6 1 30.96 112.26 17.93 o -8 6 1 1135.11 1213.44 51.06 o -6 6 1 3500.55 3637.15 94.48 o -4 6 1 6643.95 6375.30 133.70 o -2 6 1 7083.68 6718.27 138.87 o 0 6 1 5800.03 5660.33 119.81 o 2 6 1 780.50 755.05 28.61 o 4 6 1 3961.53 3888.83 88.91 o 6 6 1 1734.01 1710.43 54.22 o 8 6 1 1341.74 1525.32 59.55 o 10 6 1 1069.13 1180.55 52.15 o 12 6 1 2911.07 2940.19 98.12 o 14 6 1 1575.17 1464.75 64.39 o -13 7 1 0.88 47.06 19.83 o -11 7 1 3.00 40.60 14.62 o -9 7 1 258.81 309.42 33.85 o -7 7 1 254.60 348.08 30.94 o -5 7 1 11.52 97.78 14.39 o -3 7 1 20.91 66.48 12.04 o -1 7 1 149.96 241.57 21.86 o 1 7 1 250.03 327.91 26.31 o 3 7 1 29.82 188.37 19.15 o 5 7 1 17.76 102.81 23.72 o 7 7 1 2.09 19.31 13.28 o 9 7 1 70.10 88.11 21.27 o 11 7 1 86.45 83.54 33.43 o 13 7 1 159.79 208.62 31.17 o -10 8 1 515.20 545.62 66.56 o -8 8 1 1890.14 1910.06 118.87 o -6 8 1 3619.91 3739.89 171.86 o -4 8 1 2549.44 2813.59 110.74 o -2 8 1 2817.73 2873.11 111.67 o 0 8 1 2713.11 2935.54 95.64 o 2 8 1 1943.16 2030.41 66.03 o 4 8 1 2726.35 2645.67 103.23 o 6 8 1 1361.12 1362.75 68.38 o 8 8 1 343.05 381.63 39.86 o 10 8 1 121.42 142.30 25.27 o -7 9 1 1390.70 1445.58 104.97 o -5 9 1 2855.48 2776.19 297.17 o -3 9 1 3183.88 3210.41 138.04 o -1 9 1 2361.88 2402.36 101.88 o 1 9 1 1746.55 1723.82 179.07 o 3 9 1 1930.84 1835.50 143.57 o 5 9 1 1349.75 1303.76 87.25 o 7 9 1 613.50 629.49 69.26 o -18 0 2 1652.58 1736.70 138.94 o -16 0 2 2546.10 2486.62 171.35 o -14 0 2 1723.71 1734.15 85.43 o -12 0 2 3070.67 3053.28 100.64 o -10 0 2 1752.95 1515.54 65.40 o -8 0 2 60112.02 60536.98 1540.17 o -6 0 2 88503.48 86719.29 2191.15 o -4 0 2 161482.30 149470.77 3910.45 o -2 0 2 61655.11 55867.49 2321.36 o 0 0 2 64910.04 59841.13 1788.09 o 2 0 2 1373.72 1452.62 122.27 o 4 0 2 1338.91 1321.43 49.85 o 6 0 2 1.84 83.23 12.70 o 8 0 2 8624.58 8726.62 237.80 o 10 0 2 12352.60 12505.96 337.32 o 12 0 2 13129.61 12862.41 427.18 o 14 0 2 1340.99 1424.50 119.64 o 16 0 2 3834.36 4024.47 171.37 o 18 0 2 2400.90 2580.73 231.56 o -19 1 2 415.38 426.83 53.49 o -17 1 2 206.73 217.20 29.39 o -15 1 2 223.23 214.01 26.07 o -13 1 2 242.90 321.53 31.38 o -11 1 2 2951.72 3004.19 122.66 o -9 1 2 16767.31 17356.83 322.69 o -7 1 2 28156.44 29006.37 576.70 o -5 1 2 33145.59 32396.32 632.94 o -3 1 2 17695.64 19099.44 390.20 o -1 1 2 12241.79 12656.94 287.37 o 1 1 2 20894.05 21230.37 422.27 o 3 1 2 7768.63 7987.99 168.80 o 5 1 2 45.29 208.14 22.15 o 7 1 2 138.71 182.10 10.14 o 9 1 2 764.37 766.38 28.52 o 11 1 2 3316.90 3227.21 82.55 o 13 1 2 3288.05 3312.95 120.55 o 15 1 2 2596.25 2626.70 87.18 o 17 1 2 1034.34 1071.04 55.79 o -18 2 2 240.41 273.62 32.60 o -16 2 2 928.37 924.64 58.11 o -14 2 2 1328.05 1278.96 52.68 o -12 2 2 1904.04 1852.52 89.35 o -10 2 2 20.25 31.34 6.66 o -8 2 2 3037.42 2996.65 66.13 o -6 2 2 828.97 849.02 23.75 o -4 2 2 3066.15 3201.12 64.97 o -2 2 2 9115.73 9663.43 188.36 o 0 2 2 4648.98 5161.21 98.84 o 2 2 2 2931.71 3294.14 153.93 o 4 2 2 16997.75 16618.01 367.84 o 6 2 2 5634.84 5384.65 152.99 o 8 2 2 2869.20 2766.35 115.93 o 10 2 2 426.09 456.82 25.55 o 12 2 2 127.37 168.77 18.05 o 14 2 2 1192.57 1204.53 81.67 o 16 2 2 36.21 69.18 15.68 o 18 2 2 142.97 128.40 26.99 o -19 3 2 879.39 826.18 62.61 o -17 3 2 1784.38 1863.15 84.21 o -15 3 2 4152.31 4120.36 123.00 o -13 3 2 3995.43 3916.98 114.78 o -11 3 2 7514.91 7371.88 186.69 o -9 3 2 17011.09 17553.92 329.71 o -7 3 2 10541.21 10225.41 195.47 o -5 3 2 10806.05 10190.61 193.40 o -3 3 2 6488.67 6260.53 121.44 o -1 3 2 13272.96 13443.54 249.27 o 1 3 2 46672.59 48530.89 873.70 o 3 3 2 37785.16 39600.98 715.19 o 5 3 2 3326.82 3221.16 69.34 o 7 3 2 6333.88 6045.87 135.19 o 9 3 2 3410.56 3371.34 85.35 o 11 3 2 4278.88 4037.94 101.34 o 13 3 2 2206.60 2170.92 66.41 o 15 3 2 1529.09 1645.63 74.99 o 17 3 2 641.23 702.22 57.08 o -18 4 2 387.27 400.54 41.88 o -16 4 2 1440.50 1448.80 62.43 o -14 4 2 3074.57 3092.32 99.83 o -12 4 2 5550.46 5479.59 150.27 o -10 4 2 8641.39 8548.05 246.00 o -8 4 2 9850.44 9808.94 265.37 o -6 4 2 14017.26 13708.33 259.44 o -4 4 2 16111.37 16359.31 330.97 o -2 4 2 13392.32 13647.12 256.09 o 0 4 2 9864.01 9739.60 202.32 o 2 4 2 12347.50 12960.73 268.56 o 4 4 2 10577.94 10442.47 200.96 o 6 4 2 4542.66 4455.40 104.99 o 8 4 2 3633.36 3484.70 88.47 o 10 4 2 1743.40 1599.38 52.36 o 12 4 2 1041.52 1134.96 49.83 o 14 4 2 2196.97 2214.66 79.01 o 16 4 2 1061.98 1147.26 69.79 o -17 5 2 37.05 53.79 15.39 o -15 5 2 46.49 82.47 18.45 o -13 5 2 159.51 138.43 20.41 o -11 5 2 415.01 478.71 35.89 o -9 5 2 48.31 120.71 18.17 o -7 5 2 3564.66 3704.91 125.99 o -5 5 2 4970.99 4670.81 99.89 o -3 5 2 7376.44 7541.53 151.09 o -1 5 2 3619.39 3949.14 85.94 o 1 5 2 383.75 610.78 24.03 o 3 5 2 1886.01 1737.16 60.75 o 5 5 2 366.13 373.98 24.05 o 7 5 2 356.24 410.75 29.03 o 9 5 2 48.52 110.58 15.65 o 11 5 2 9.69 54.80 13.56 o 13 5 2 93.20 104.36 25.18 o 15 5 2 343.53 394.34 34.40 o -14 6 2 2127.83 2148.95 82.03 o -12 6 2 1423.80 1564.20 64.97 o -10 6 2 184.31 200.12 23.91 o -8 6 2 515.19 497.39 39.22 o -6 6 2 284.73 306.33 24.00 o -4 6 2 1011.06 995.56 38.91 o -2 6 2 741.00 820.11 30.05 o 0 6 2 2434.08 2329.78 59.26 o 2 6 2 3201.69 3106.30 112.07 o 4 6 2 5963.16 5905.64 125.92 o 6 6 2 4033.68 4346.47 123.83 o 8 6 2 5619.08 5811.76 185.04 o 10 6 2 2705.23 2672.13 105.44 o 12 6 2 720.34 703.82 58.55 o 14 6 2 50.52 69.50 27.65 o -13 7 2 3539.27 3362.02 163.47 o -11 7 2 3775.22 3580.27 137.31 o -9 7 2 1055.62 964.08 63.45 o -7 7 2 2246.78 2235.93 95.29 o -5 7 2 851.79 858.89 46.55 o -3 7 2 1053.41 1119.16 66.85 o -1 7 2 3075.46 2967.04 83.06 o 1 7 2 4288.99 4065.70 105.05 o 3 7 2 8002.00 7762.57 200.62 o 5 7 2 13025.82 12919.74 314.63 o 7 7 2 4977.41 4945.65 178.18 o 9 7 2 2244.05 2381.65 100.29 o 11 7 2 957.45 1136.94 92.23 o -10 8 2 1171.87 1198.63 86.02 o -8 8 2 134.49 151.45 27.03 o -6 8 2 221.55 235.27 32.82 o -4 8 2 253.32 301.40 30.45 o -2 8 2 888.87 909.25 70.86 o 0 8 2 901.58 972.08 42.64 o 2 8 2 1835.41 1933.40 90.46 o 4 8 2 1899.12 1765.33 78.86 o 6 8 2 2301.73 2197.11 93.70 o 8 8 2 664.50 712.96 56.69 o 10 8 2 186.50 287.67 36.74 o -7 9 2 401.15 377.12 50.68 o -5 9 2 398.92 451.01 57.78 o -3 9 2 199.80 248.92 36.84 o -1 9 2 173.41 185.71 27.70 o 1 9 2 3.87 42.34 18.52 o 3 9 2 0.32 49.16 24.70 o 5 9 2 32.67 18.52 32.42 o -19 1 3 2414.55 2589.13 129.89 o -17 1 3 2742.91 2822.78 106.64 o -15 1 3 4139.31 4006.11 116.14 o -13 1 3 4336.63 4368.19 97.57 o -11 1 3 812.17 683.94 25.76 o -9 1 3 3584.78 3436.67 74.81 o -7 1 3 22582.27 23927.02 558.77 o -5 1 3 1372.73 1408.48 43.24 o -3 1 3 14769.94 14794.13 270.45 o -1 1 3 3917.85 3929.76 75.83 o 1 1 3 28668.42 28961.82 521.49 o 3 1 3 49796.21 50482.89 904.73 o 5 1 3 29589.27 29885.60 587.25 o 7 1 3 5900.62 5763.82 126.73 o 9 1 3 8305.35 8223.91 177.57 o 11 1 3 2432.36 2330.27 73.81 o 13 1 3 1185.60 1180.44 59.94 o 15 1 3 230.06 275.72 27.89 o 17 1 3 1137.06 1128.60 61.50 o -18 2 3 3575.49 3659.52 133.08 o -16 2 3 4649.80 5020.74 157.31 o -14 2 3 7673.64 7463.00 192.78 o -12 2 3 4741.40 4650.89 152.41 o -10 2 3 5226.24 5506.85 139.85 o -8 2 3 1410.94 1353.82 36.37 o -6 2 3 5047.50 5526.88 222.64 o -4 2 3 6820.83 6996.44 147.98 o -2 2 3 27408.66 28102.27 507.49 o 0 2 3 40323.30 40720.20 809.38 o 2 2 3 89116.88 88789.50 1587.53 o 4 2 3 30437.19 30354.66 597.85 o 6 2 3 17032.28 15854.59 321.51 o 8 2 3 7479.01 7362.92 160.76 o 10 2 3 5528.35 5285.07 225.92 o 12 2 3 3251.84 3203.20 96.17 o 14 2 3 1682.24 1634.06 108.29 o 16 2 3 320.77 349.33 37.22 o -19 3 3 434.19 453.69 44.85 o -17 3 3 1757.39 1866.86 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