#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:45:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181092 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/72/2217205.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_2217205_Fobs loop_ _publ_author_name 'Bauer, Matthew' 'Groy, Thomas L.' 'Kouvetakis, John' _publ_section_title ; Redetermination of tetrakis(trimethylstannyl)germane ; _journal_coeditor_code MG2036 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m49 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.033 _cell_angle_beta 90.546 _cell_angle_gamma 111.736 _cell_length_a 9.1666 _cell_length_b 9.9521 _cell_length_c 14.5400 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7680 _cod_data_source_file mg2036Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1Small in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.31 _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' 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 0 964.76 1004.88 176.18 o 2 0 0 1150.83 1366.91 86.81 o 3 0 0 3416.50 3775.05 234.94 o 4 0 0 13197.09 13961.61 723.36 o 5 0 0 1316.25 1291.44 73.21 o 6 0 0 944.31 942.75 79.42 o 7 0 0 4.72 13.47 17.00 o 8 0 0 379.71 337.16 36.61 o 9 0 0 1535.23 1541.69 97.15 o 10 0 0 827.30 878.26 118.72 o 11 0 0 240.38 266.75 94.37 o -11 1 0 382.74 382.09 56.37 o -10 1 0 188.56 251.97 72.30 o -9 1 0 405.06 363.56 49.28 o -8 1 0 2929.01 2894.53 248.10 o -7 1 0 911.98 922.49 89.40 o -6 1 0 0.06 15.46 13.16 o -5 1 0 81.84 122.84 19.60 o -4 1 0 3220.44 3290.56 181.06 o -3 1 0 7616.49 8622.76 350.34 o -2 1 0 1.45 17.53 6.21 o -1 1 0 37532.32 33104.07 1751.95 o 0 1 0 503.39 563.74 50.23 o 1 1 0 5823.17 7137.78 307.28 o 2 1 0 63119.38 67121.49 3822.02 o 3 1 0 9111.28 9715.12 467.33 o 4 1 0 137.53 136.60 22.60 o 5 1 0 511.07 507.24 60.54 o 6 1 0 7673.21 7655.07 291.15 o 7 1 0 111.92 127.80 29.81 o 8 1 0 16.50 37.74 22.05 o 9 1 0 20.55 61.65 39.96 o 10 1 0 120.49 239.73 86.76 o -11 2 0 303.96 397.10 57.84 o -10 2 0 89.76 105.78 39.16 o -9 2 0 2080.48 1983.08 110.59 o -8 2 0 9.80 5.81 21.12 o -7 2 0 1620.78 1645.29 94.47 o -6 2 0 2407.14 2315.51 96.33 o -5 2 0 33.16 63.88 16.38 o -4 2 0 874.11 884.59 33.10 o -3 2 0 971.76 988.09 30.46 o -2 2 0 7860.67 7118.14 185.12 o -1 2 0 51593.88 48270.59 465.64 o 0 2 0 4791.88 5534.37 363.21 o 1 2 0 11260.69 12388.32 149.59 o 2 2 0 2945.21 3220.21 120.59 o 3 2 0 1087.11 1008.84 61.52 o 4 2 0 2464.37 2518.59 66.87 o 5 2 0 3885.56 3914.94 214.44 o 6 2 0 1037.89 981.34 67.37 o 7 2 0 305.63 314.46 79.15 o 8 2 0 1936.44 1982.23 117.20 o 9 2 0 26.49 95.13 55.94 o 10 2 0 60.30 134.71 68.88 o -11 3 0 391.55 343.84 53.68 o -10 3 0 1082.67 1082.09 87.31 o -9 3 0 2127.12 2248.59 118.51 o -8 3 0 89.57 116.46 38.45 o -7 3 0 481.64 435.11 33.10 o -6 3 0 512.47 515.02 32.38 o -5 3 0 11311.81 10800.27 206.94 o -4 3 0 539.08 460.55 24.88 o -3 3 0 2712.98 2458.36 89.82 o -2 3 0 14068.60 13383.23 359.30 o -1 3 0 55491.70 58770.79 1613.09 o 0 3 0 10717.99 11285.78 114.96 o 1 3 0 27626.55 31743.96 2545.17 o 2 3 0 1869.00 1971.53 147.26 o 3 3 0 5.90 111.50 66.19 o 4 3 0 160.19 152.04 21.57 o 5 3 0 6898.64 6799.66 185.75 o 6 3 0 174.21 215.51 50.27 o 7 3 0 1269.88 1325.02 90.14 o 8 3 0 10.96 18.53 22.70 o 9 3 0 10.60 50.42 40.91 o -11 4 0 101.12 203.11 58.27 o -10 4 0 1529.90 1576.87 106.68 o -9 4 0 1862.32 1802.04 106.46 o -8 4 0 470.61 479.88 55.11 o -7 4 0 6477.44 5812.19 166.34 o -6 4 0 4857.65 4522.04 92.32 o -5 4 0 1238.67 1112.43 60.49 o -4 4 0 754.65 673.88 32.15 o -3 4 0 15077.75 13622.89 452.14 o -2 4 0 2354.09 2273.25 54.89 o -1 4 0 15111.13 15039.59 253.64 o 0 4 0 22487.07 24805.56 556.17 o 1 4 0 5099.08 5298.64 190.84 o 2 4 0 10253.47 11226.61 400.32 o 3 4 0 356.43 368.17 40.41 o 4 4 0 8374.04 8594.15 331.06 o 5 4 0 52.89 61.24 33.44 o 6 4 0 1079.23 947.96 76.13 o 7 4 0 1737.40 1517.23 136.04 o 8 4 0 139.88 200.11 53.84 o 9 4 0 381.66 326.22 60.84 o -11 5 0 89.40 133.44 45.55 o -10 5 0 116.27 128.40 45.34 o -9 5 0 0.57 24.67 26.33 o -8 5 0 3133.46 2834.04 273.98 o -7 5 0 269.18 249.15 43.60 o -6 5 0 12.95 7.02 12.34 o -5 5 0 2300.72 1943.45 70.70 o -4 5 0 26382.77 24190.12 981.34 o -3 5 0 4219.55 3881.11 81.95 o -2 5 0 6676.46 6207.31 275.20 o -1 5 0 6051.31 6097.58 198.40 o 0 5 0 1498.78 1575.75 81.08 o 1 5 0 7108.96 7343.57 555.00 o 2 5 0 1528.55 1449.07 149.36 o 3 5 0 5.65 -2.79 18.18 o 4 5 0 137.56 203.34 48.69 o 5 5 0 1825.64 1757.86 172.19 o 6 5 0 2854.56 2682.61 135.11 o 7 5 0 143.42 156.44 47.76 o 8 5 0 37.33 63.36 35.92 o -11 6 0 65.97 68.63 35.44 o -10 6 0 1223.35 1224.02 94.98 o -9 6 0 171.42 187.09 48.31 o -8 6 0 56.67 109.80 36.40 o -7 6 0 118.18 137.91 39.91 o -6 6 0 10.18 9.25 14.20 o -5 6 0 1389.94 1241.18 86.76 o -4 6 0 487.65 449.52 32.08 o -3 6 0 423.58 472.96 32.21 o -2 6 0 10611.05 10826.64 238.53 o -1 6 0 2275.40 2245.14 68.08 o 0 6 0 4115.99 4441.20 163.70 o 1 6 0 3751.14 3643.11 212.53 o 2 6 0 1038.95 967.94 83.15 o 3 6 0 0.96 33.28 22.59 o 4 6 0 399.89 381.07 50.98 o 5 6 0 136.46 111.37 41.00 o 6 6 0 124.77 126.41 42.51 o 7 6 0 232.16 196.22 55.43 o -11 7 0 715.34 759.40 79.17 o -10 7 0 0.38 16.34 24.40 o -9 7 0 643.72 594.73 64.68 o -8 7 0 1816.11 1764.57 104.02 o -7 7 0 1261.87 1040.31 187.41 o -6 7 0 250.76 265.35 31.36 o -5 7 0 6536.99 6130.47 265.00 o -4 7 0 2949.79 2668.81 100.15 o -3 7 0 370.33 380.43 31.31 o -2 7 0 61.98 76.14 32.21 o -1 7 0 3349.08 3244.78 79.83 o 0 7 0 4546.00 4560.14 149.14 o 1 7 0 909.61 799.39 109.78 o 2 7 0 222.72 224.64 43.05 o 3 7 0 1688.32 1654.55 126.72 o 4 7 0 2231.09 1978.08 119.58 o 5 7 0 729.58 690.27 74.27 o 6 7 0 141.27 190.78 54.85 o -11 8 0 92.95 149.22 48.47 o -10 8 0 6.31 24.41 29.47 o -9 8 0 1903.58 2107.60 123.11 o -8 8 0 135.09 163.14 46.28 o -7 8 0 318.75 380.71 48.55 o -6 8 0 66.64 76.56 25.81 o -5 8 0 6757.51 6913.69 280.25 o -4 8 0 221.17 273.57 31.74 o -3 8 0 6207.71 6118.27 129.42 o -2 8 0 469.70 392.17 38.85 o -1 8 0 0.39 -2.29 22.94 o 0 8 0 264.29 284.33 49.32 o 1 8 0 2352.12 2287.32 118.38 o 2 8 0 1283.20 1150.98 88.65 o 3 8 0 139.95 169.68 49.35 o 4 8 0 143.55 137.74 44.90 o 5 8 0 284.53 361.67 63.93 o -11 9 0 43.18 58.36 36.00 o -10 9 0 18.50 28.72 29.30 o -9 9 0 207.49 309.40 49.03 o -8 9 0 28.12 17.27 24.15 o -7 9 0 818.31 865.93 73.99 o -6 9 0 303.31 306.20 43.07 o -5 9 0 775.72 795.13 52.22 o -4 9 0 1755.48 1919.92 78.93 o -3 9 0 2541.73 2248.06 111.46 o -2 9 0 598.99 607.34 59.59 o -1 9 0 1041.53 1007.07 79.04 o 0 9 0 26.01 91.96 34.34 o 1 9 0 0.61 39.98 27.57 o 2 9 0 49.79 40.12 28.11 o 3 9 0 609.08 546.08 68.90 o 4 9 0 23.41 24.44 28.99 o -10 10 0 449.83 551.00 105.98 o -9 10 0 24.63 73.24 37.03 o -8 10 0 1.43 10.04 24.41 o -7 10 0 8.08 48.19 28.16 o -6 10 0 2056.37 2102.72 113.66 o -5 10 0 194.23 243.26 38.69 o -4 10 0 45.73 91.95 33.07 o -3 10 0 1119.00 1132.41 83.60 o -2 10 0 64.01 107.46 37.53 o -1 10 0 604.96 544.71 62.69 o 0 10 0 0.56 27.78 26.84 o 1 10 0 20.78 30.27 29.54 o 2 10 0 103.40 124.93 46.05 o 3 10 0 74.58 86.36 41.02 o -9 11 0 42.37 72.23 37.76 o -8 11 0 420.99 492.13 63.44 o -7 11 0 325.99 300.72 48.69 o -6 11 0 2.35 6.85 30.06 o -5 11 0 631.24 653.43 65.38 o -4 11 0 2140.24 2131.10 120.51 o -3 11 0 711.45 782.71 74.91 o -2 11 0 70.18 89.82 41.49 o -1 11 0 0.27 5.85 35.96 o 0 11 0 118.40 199.91 55.58 o 1 11 0 381.07 410.62 70.70 o 2 11 0 9.69 31.76 31.82 o -8 12 0 82.31 138.25 46.61 o -7 12 0 7.50 23.21 40.34 o -6 12 0 6.31 28.92 39.96 o -5 12 0 616.48 521.32 92.47 o -4 12 0 190.13 287.22 54.80 o -3 12 0 614.20 649.31 74.51 o -2 12 0 325.04 331.34 54.77 o -1 12 0 503.46 600.01 74.27 o 0 12 0 88.78 114.83 47.05 o 1 -12 1 77.36 112.99 46.22 o 2 -12 1 576.33 621.12 74.24 o 3 -12 1 39.53 71.15 35.49 o 4 -12 1 1009.92 930.26 85.44 o 5 -12 1 17.68 -13.32 34.25 o 6 -12 1 70.19 84.86 53.65 o 7 -12 1 4.67 0.76 33.87 o 8 -12 1 527.97 700.93 80.67 o -2 -11 1 79.20 99.93 44.58 o -1 -11 1 117.89 149.90 52.66 o 0 -11 1 521.05 519.04 68.18 o 1 -11 1 70.08 93.04 41.33 o 2 -11 1 71.52 137.58 46.35 o 3 -11 1 716.26 756.62 116.44 o 4 -11 1 839.07 860.15 76.60 o 5 -11 1 358.14 340.19 71.54 o 6 -11 1 185.71 236.31 82.19 o 7 -11 1 814.21 931.47 82.87 o 8 -11 1 106.21 200.44 56.66 o 9 -11 1 78.98 140.46 47.48 o -3 -10 1 58.27 60.99 35.08 o -2 -10 1 253.74 274.67 67.45 o -1 -10 1 789.94 679.07 75.41 o 0 -10 1 230.02 221.83 54.88 o 1 -10 1 908.15 1002.19 83.72 o 2 -10 1 345.62 359.79 49.72 o 3 -10 1 95.27 127.61 39.00 o 4 -10 1 388.50 428.52 51.52 o 5 -10 1 56.87 83.31 28.30 o 6 -10 1 54.70 96.59 35.92 o 7 -10 1 29.19 64.61 31.97 o 8 -10 1 182.86 250.66 50.55 o 9 -10 1 777.16 911.94 86.40 o 10 -10 1 7.08 19.14 31.31 o -4 -9 1 25.11 43.75 28.97 o -3 -9 1 122.98 135.32 108.26 o -2 -9 1 300.44 298.66 65.73 o -1 -9 1 384.88 336.44 51.03 o 0 -9 1 496.85 492.88 64.69 o 1 -9 1 1687.38 1598.13 98.30 o 2 -9 1 1095.06 1140.19 85.62 o 3 -9 1 3747.15 3872.01 144.99 o 4 -9 1 1416.01 1376.94 67.09 o 5 -9 1 77.86 124.24 30.15 o 6 -9 1 229.31 237.21 38.86 o 7 -9 1 865.48 945.17 139.65 o 8 -9 1 93.48 97.73 39.80 o 9 -9 1 127.87 232.63 59.04 o 10 -9 1 95.28 133.84 46.94 o -5 -8 1 707.27 673.53 78.25 o -4 -8 1 222.56 284.91 64.29 o -3 -8 1 584.98 540.35 63.10 o -2 -8 1 1788.75 1630.97 105.66 o -1 -8 1 2233.36 2135.83 173.90 o 0 -8 1 437.24 471.66 52.49 o 1 -8 1 488.11 380.42 47.57 o 2 -8 1 3659.09 3532.28 132.47 o 3 -8 1 1256.94 1217.62 58.71 o 4 -8 1 1352.60 1294.45 61.33 o 5 -8 1 913.19 944.49 53.78 o 6 -8 1 3468.06 3186.34 132.19 o 7 -8 1 1177.65 1255.42 87.03 o 8 -8 1 1875.73 1926.83 113.00 o 9 -8 1 626.86 682.07 71.69 o 10 -8 1 290.30 378.86 65.50 o 11 -8 1 0.05 21.49 25.59 o -6 -7 1 867.32 751.41 80.95 o -5 -7 1 7.41 11.45 24.49 o -4 -7 1 40.71 95.14 42.81 o -3 -7 1 54.73 71.39 32.89 o -2 -7 1 4848.64 4699.99 165.20 o -1 -7 1 141.68 176.67 46.25 o 0 -7 1 8850.23 8520.04 402.41 o 1 -7 1 1867.70 1778.57 58.50 o 2 -7 1 105.29 139.98 23.16 o 3 -7 1 3.11 5.91 12.79 o 4 -7 1 5642.82 5554.18 172.11 o 5 -7 1 1071.09 1040.66 66.03 o 6 -7 1 186.23 263.86 53.62 o 7 -7 1 290.54 306.40 42.74 o 8 -7 1 1397.66 1344.21 92.39 o 9 -7 1 2344.56 2236.18 153.16 o 10 -7 1 539.86 571.60 66.50 o 11 -7 1 13.46 40.57 31.88 o -7 -6 1 62.78 76.16 37.85 o -6 -6 1 489.24 447.31 64.50 o -5 -6 1 327.48 327.15 54.04 o -4 -6 1 488.63 516.34 110.16 o -3 -6 1 367.84 364.52 46.05 o -2 -6 1 2569.77 2306.76 244.87 o -1 -6 1 1819.02 1654.82 87.04 o 0 -6 1 12116.55 11471.48 356.37 o 1 -6 1 138.72 140.66 20.39 o 2 -6 1 2283.39 2300.41 66.60 o 3 -6 1 384.80 331.20 27.18 o 4 -6 1 16.05 23.68 13.36 o 5 -6 1 648.36 641.26 39.21 o 6 -6 1 2639.92 2351.48 105.58 o 7 -6 1 43.10 44.59 27.03 o 8 -6 1 2829.79 2672.92 140.22 o 9 -6 1 129.48 137.62 43.40 o 10 -6 1 255.62 301.30 49.29 o 11 -6 1 530.06 542.46 68.37 o -8 -5 1 0.19 42.18 30.34 o -7 -5 1 1276.70 1126.20 93.56 o -6 -5 1 1.31 31.77 24.49 o -5 -5 1 2.48 8.08 30.63 o -4 -5 1 773.63 687.45 64.88 o -3 -5 1 14627.38 14214.11 834.69 o -2 -5 1 1.87 20.73 19.47 o -1 -5 1 265.90 330.18 37.03 o 0 -5 1 12961.85 13362.35 268.74 o 1 -5 1 2.60 26.00 13.42 o 2 -5 1 8329.82 8108.29 180.72 o 3 -5 1 1717.50 1422.51 85.36 o 4 -5 1 88.90 123.13 21.83 o 5 -5 1 150.50 150.53 19.27 o 6 -5 1 2232.77 2113.54 118.14 o 7 -5 1 2415.76 2060.74 103.00 o 8 -5 1 2067.70 1814.75 103.05 o 9 -5 1 590.96 593.48 62.92 o 10 -5 1 644.85 672.85 72.30 o 11 -5 1 88.35 111.18 43.47 o -9 -4 1 2.61 4.20 26.57 o -8 -4 1 0.13 14.31 23.02 o -7 -4 1 150.73 167.28 46.95 o -6 -4 1 0.95 24.62 22.46 o -5 -4 1 3731.95 3724.16 142.30 o -4 -4 1 1851.26 1701.28 90.56 o -3 -4 1 2.54 24.67 20.75 o -2 -4 1 4927.58 5059.63 133.57 o -1 -4 1 89672.36 97028.97 3827.55 o 0 -4 1 4339.49 4267.90 156.99 o 1 -4 1 2439.21 2482.29 123.21 o 2 -4 1 1077.76 1145.25 86.34 o 3 -4 1 8462.57 8255.38 458.91 o 4 -4 1 5886.13 5597.80 394.78 o 5 -4 1 1304.32 1228.80 61.60 o 6 -4 1 23.74 45.34 13.60 o 7 -4 1 2072.84 1839.40 96.03 o 8 -4 1 4144.94 3873.34 147.17 o 9 -4 1 771.26 710.81 122.72 o 10 -4 1 1364.28 1366.26 214.43 o 11 -4 1 0.23 4.68 23.73 o -9 -3 1 741.34 750.20 76.42 o -8 -3 1 35.22 58.35 39.38 o -7 -3 1 0.07 10.54 18.82 o -6 -3 1 254.00 265.61 48.80 o -5 -3 1 1035.97 1010.15 54.05 o -4 -3 1 800.11 808.70 38.58 o -3 -3 1 97.40 77.71 12.72 o -2 -3 1 16946.20 18654.77 901.09 o -1 -3 1 3107.61 3231.66 149.74 o 0 -3 1 13460.30 14287.82 593.64 o 1 -3 1 40618.42 39513.46 1071.34 o 2 -3 1 16423.95 16507.04 882.76 o 3 -3 1 908.38 812.26 42.39 o 4 -3 1 2902.15 2670.26 52.72 o 5 -3 1 10840.55 10247.74 132.95 o 6 -3 1 1321.87 1263.56 45.34 o 7 -3 1 63.26 46.23 27.43 o 8 -3 1 0.32 10.41 18.90 o 9 -3 1 1012.11 1052.58 82.84 o 10 -3 1 778.64 790.26 75.82 o 11 -3 1 6.72 63.36 35.32 o -10 -2 1 441.82 539.97 98.18 o -9 -2 1 8.41 41.03 25.94 o -8 -2 1 227.90 245.20 40.40 o -7 -2 1 1008.48 986.75 75.44 o -6 -2 1 140.34 134.53 29.73 o -5 -2 1 59.34 93.45 22.75 o -4 -2 1 100.92 455.02 215.06 o -3 -2 1 8489.85 9476.97 192.10 o -2 -2 1 24966.57 28492.59 876.79 o -1 -2 1 2094.40 2502.11 168.95 o 0 -2 1 11714.85 12997.07 121.74 o 1 -2 1 6414.19 6871.45 246.24 o 2 -2 1 132.79 138.12 10.09 o 3 -2 1 4990.91 4691.15 99.20 o 4 -2 1 10511.94 10368.58 167.62 o 5 -2 1 5486.93 5673.38 247.84 o 6 -2 1 2690.37 2832.23 120.29 o 7 -2 1 5915.29 6128.00 258.77 o 8 -2 1 2.48 24.36 22.03 o 9 -2 1 156.05 202.01 50.33 o 10 -2 1 42.69 73.91 34.66 o 11 -2 1 11.76 22.35 30.07 o -10 -1 1 847.44 858.47 120.63 o -9 -1 1 0.07 -11.04 28.92 o -8 -1 1 321.33 404.94 39.62 o -7 -1 1 31.92 47.33 20.82 o -6 -1 1 5085.84 5110.52 206.29 o -5 -1 1 810.96 829.33 43.36 o -4 -1 1 4897.68 5390.83 154.12 o -3 -1 1 15990.01 17760.30 590.50 o -2 -1 1 28110.50 34642.79 1387.21 o -1 -1 1 47318.56 52278.54 507.05 o 0 -1 1 37639.73 38152.04 2475.91 o 1 -1 1 6491.12 6190.61 1062.63 o 2 -1 1 2383.87 2333.58 62.03 o 3 -1 1 1549.17 1760.38 65.91 o 4 -1 1 17392.97 19457.46 975.69 o 5 -1 1 630.79 641.90 33.58 o 6 -1 1 6148.68 6356.23 265.43 o 7 -1 1 648.64 634.00 41.45 o 8 -1 1 204.63 202.76 57.65 o 9 -1 1 2430.75 2374.84 152.21 o 10 -1 1 27.92 45.90 30.26 o 11 -1 1 1.34 33.46 33.36 o -11 0 1 687.85 849.34 123.67 o -10 0 1 320.59 293.77 69.64 o -9 0 1 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