#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2003391.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_2003391_Fobs loop_ _publ_author_name 'Freitag, S.' 'Herbst-Irmer, R.' 'Ahlemann, J. T.' 'Roesky, H. W.' _publ_section_title ; {N-(1-Adamantyl)[(pentafluoro-2-propenyl)thio]-amino}(fluoro)bis[2,4,6-tris(trifluoromethyl)phenyl]tin at 153K ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 631 _journal_page_last 633 _journal_volume 51 _journal_year 1995 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 1976.00 _[local]_cod_data_source_file na1120sup2.hkl _[local]_cod_data_source_block canabs #BEGIN Tags that were not found in dictionaries: _shelx_title ' CANDY in P2(1)/n bei -120' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 0 0 25868.89 24236.33 321.68 o 6 0 0 28626.42 28946.25 465.20 o 8 0 0 10759.82 11325.67 372.84 o 10 0 0 4571.74 4189.39 240.77 o 12 0 0 6069.58 5732.42 303.67 o 14 0 0 6.58 -123.04 139.08 o 2 1 0 53398.52 57163.44 359.66 o 3 1 0 7183.96 7192.87 181.47 o 4 1 0 107.15 382.34 32.77 o 5 1 0 4647.37 4773.73 157.32 o 6 1 0 15932.25 17034.29 366.45 o 7 1 0 11223.31 12034.35 342.77 o 8 1 0 14822.20 13567.47 410.17 o 9 1 0 4640.26 4550.12 238.64 o 10 1 0 7082.17 6354.58 296.05 o 11 1 0 954.84 739.05 147.81 o 12 1 0 362.11 290.48 147.88 o 13 1 0 4.93 -10.60 121.81 o 14 1 0 4078.05 4281.38 276.90 o 0 2 0 28351.05 27191.31 223.75 o 1 2 0 2333.08 2139.64 102.92 o 2 2 0 63132.36 65295.73 423.57 o 3 2 0 15053.86 13992.77 237.89 o 4 2 0 5319.07 4992.37 145.09 o 5 2 0 10672.32 10663.34 272.33 o 6 2 0 26669.20 28084.96 456.41 o 7 2 0 2181.60 2322.40 116.12 o 8 2 0 2842.47 2905.60 162.88 o 9 2 0 676.59 528.92 120.45 o 10 2 0 4246.67 4025.11 224.78 o 11 2 0 2134.40 2117.22 109.79 o 12 2 0 8065.59 8644.99 429.63 o 13 2 0 151.04 189.50 126.34 o 14 2 0 1512.67 944.15 196.25 o 1 3 0 7685.76 6932.77 176.93 o 2 3 0 55594.79 54580.71 417.91 o 3 3 0 1778.68 1658.39 117.31 o 4 3 0 6874.82 6487.35 164.31 o 5 3 0 3208.83 3407.90 136.95 o 6 3 0 2438.81 3110.88 146.64 o 7 3 0 72.51 114.66 83.38 o 8 3 0 6463.11 5913.67 228.45 o 9 3 0 2523.27 2279.20 113.96 o 10 3 0 197.73 828.32 264.03 o 11 3 0 1290.81 953.97 82.96 o 12 3 0 962.82 968.05 93.68 o 13 3 0 165.48 .00 115.25 o 14 3 0 1907.69 2004.70 111.08 o 0 4 0 14697.60 16013.39 267.43 o 1 4 0 676.27 914.18 80.19 o 2 4 0 21622.84 20996.21 298.05 o 3 4 0 1092.10 1189.56 52.87 o 4 4 0 31524.58 31373.24 393.74 o 5 4 0 3303.69 3149.82 140.80 o 6 4 0 18319.18 18897.95 394.03 o 7 4 0 482.75 350.92 98.05 o 8 4 0 128.96 92.59 92.59 o 9 4 0 1384.93 1073.41 77.04 o 10 4 0 3107.29 2882.52 200.38 o 11 4 0 77.62 103.04 103.04 o 12 4 0 5229.33 5303.96 258.98 o 13 4 0 2.98 -88.79 104.45 o 14 4 0 83.29 73.97 132.09 o 1 5 0 54.83 107.01 58.86 o 2 5 0 4003.39 3884.05 143.46 o 3 5 0 163.63 226.53 68.49 o 4 5 0 2342.39 2402.90 78.35 o 5 5 0 6353.01 6195.23 197.00 o 6 5 0 1386.35 1334.32 113.34 o 7 5 0 5.10 -15.38 82.04 o 8 5 0 4975.60 4406.46 194.25 o 9 5 0 227.22 61.28 97.03 o 10 5 0 1263.27 1048.17 76.70 o 11 5 0 2047.74 2104.30 153.97 o 12 5 0 615.97 656.15 304.82 o 13 5 0 687.94 563.50 161.74 o 0 6 0 15596.85 16608.43 345.00 o 1 6 0 4862.99 4544.92 225.37 o 2 6 0 23713.04 23572.98 372.49 o 3 6 0 6711.91 6880.89 258.16 o 4 6 0 83.04 78.27 67.83 o 5 6 0 21.15 -10.35 67.25 o 6 6 0 15953.40 16460.50 390.45 o 7 6 0 3784.30 3797.83 158.46 o 8 6 0 2640.86 3286.95 188.56 o 9 6 0 594.75 560.19 122.22 o 10 6 0 1524.59 1280.61 81.64 o 11 6 0 754.54 553.60 158.91 o 12 6 0 478.75 495.94 149.82 o 13 6 0 400.87 41.80 125.39 o 1 7 0 158.38 59.24 75.39 o 2 7 0 3503.78 3533.59 170.81 o 3 7 0 2454.22 2440.06 147.88 o 4 7 0 7091.59 6804.52 266.54 o 5 7 0 5465.25 5255.26 207.11 o 6 7 0 3937.60 3422.33 169.58 o 7 7 0 1134.13 1349.23 137.99 o 8 7 0 7352.42 7749.37 366.84 o 9 7 0 1.22 -142.59 81.48 o 10 7 0 460.01 275.64 122.51 o 11 7 0 352.91 328.47 143.71 o 12 7 0 982.59 932.08 93.21 o 0 8 0 395.92 434.59 92.36 o 1 8 0 1098.26 1615.78 118.89 o 2 8 0 7473.09 7204.86 316.05 o 3 8 0 8357.87 8723.96 296.80 o 4 8 0 207.34 204.48 89.14 o 5 8 0 339.21 321.92 98.65 o 6 8 0 8890.61 8473.58 370.88 o 7 8 0 1303.75 691.47 143.41 o 8 8 0 413.81 224.66 122.55 o 9 8 0 341.18 275.65 132.72 o 10 8 0 5060.61 4822.20 261.08 o 11 8 0 18.38 195.75 118.48 o 12 8 0 704.10 421.42 156.08 o 1 9 0 9443.76 9530.85 357.61 o 2 9 0 1614.05 1730.28 139.71 o 3 9 0 3155.58 3579.60 186.16 o 4 9 0 4218.55 4699.83 221.04 o 5 9 0 1728.71 1792.99 88.61 o 6 9 0 84.26 129.27 108.59 o 7 9 0 17.38 143.96 102.83 o 8 9 0 2717.91 2614.46 153.79 o 9 9 0 228.60 35.89 297.35 o 10 9 0 79.11 216.07 128.61 o 11 9 0 1697.06 1725.32 191.71 o 0 10 0 1705.63 1754.58 81.73 o 1 10 0 7072.71 7480.89 260.39 o 2 10 0 1807.24 1857.54 96.91 o 3 10 0 5614.68 6144.54 224.02 o 4 10 0 104.91 274.63 105.63 o 5 10 0 606.65 675.05 62.79 o 6 10 0 1367.59 1147.74 160.99 o 7 10 0 5199.81 5512.17 263.47 o 8 10 0 318.86 -10.31 288.58 o 9 10 0 4170.60 3351.80 242.37 o 10 10 0 533.72 673.22 165.71 o 1 11 0 7425.34 7464.40 281.88 o 2 11 0 520.28 339.31 113.10 o 3 11 0 365.07 235.02 112.17 o 4 11 0 1252.47 1043.00 74.12 o 5 11 0 3269.26 3439.34 199.53 o 6 11 0 396.28 323.37 130.39 o 7 11 0 1884.39 1625.16 176.54 o 8 11 0 560.38 606.47 155.51 o 9 11 0 235.08 -25.96 124.61 o 0 12 0 510.15 606.89 140.89 o 1 12 0 2035.34 2112.97 162.12 o 2 12 0 68.12 -59.14 102.14 o 3 12 0 5999.11 6278.97 277.64 o 4 12 0 4.32 42.40 95.40 o 5 12 0 10.06 42.10 110.54 o 6 12 0 50.85 -157.05 104.70 o 7 12 0 201.04 125.22 125.22 o 8 12 0 170.46 73.02 114.74 o 1 13 0 5197.38 4959.62 247.18 o 2 13 0 1987.96 2055.79 182.02 o 3 13 0 199.49 181.09 111.86 o 4 13 0 134.62 609.09 280.71 o 5 13 0 3762.98 4020.51 189.69 o 6 13 0 244.60 215.23 141.74 o 0 14 0 5.48 47.94 85.23 o 1 14 0 691.13 1502.48 330.33 o 2 14 0 20.14 -10.63 101.05 o 3 14 0 4360.96 4485.42 286.30 o -13 0 1 274.25 397.50 141.05 o -11 0 1 3715.27 3666.54 145.04 o -9 0 1 793.80 811.68 59.92 o -7 0 1 1655.88 1915.29 94.93 o -5 0 1 14581.97 16297.10 272.28 o -3 0 1 51.03 154.39 45.74 o 3 0 1 146.43 193.80 55.37 o 5 0 1 766.85 734.28 43.84 o 7 0 1 15336.83 14475.08 400.58 o 9 0 1 6794.53 6852.10 241.08 o 11 0 1 2.56 -74.58 101.21 o 13 0 1 1455.49 1190.15 90.73 o -14 1 1 265.61 250.73 97.16 o -13 1 1 3386.42 2871.21 159.20 o -12 1 1 314.64 252.97 84.18 o -11 1 1 13237.88 12904.43 335.98 o -10 1 1 16.30 -5.34 90.65 o -9 1 1 80.51 232.56 97.35 o -8 1 1 639.76 623.69 54.71 o -7 1 1 5109.45 5277.79 198.74 o -6 1 1 2264.38 2356.40 94.48 o -5 1 1 43282.49 40332.01 446.59 o -4 1 1 8541.38 9422.04 218.20 o -3 1 1 13109.51 12098.68 201.46 o -2 1 1 3799.85 3680.18 111.69 o 2 1 1 14964.77 15128.84 193.04 o 3 1 1 844.92 1139.51 71.22 o 4 1 1 13712.44 14832.10 272.05 o 5 1 1 416.72 497.18 37.83 o 6 1 1 1475.88 1659.12 85.91 o 7 1 1 223.36 229.53 96.09 o 8 1 1 .42 15.93 79.66 o 9 1 1 1415.75 1015.70 74.06 o 10 1 1 157.05 189.98 121.38 o 11 1 1 10580.03 10030.91 453.55 o 12 1 1 2.37 116.19 126.76 o 13 1 1 18.74 90.14 127.26 o 14 1 1 205.63 101.43 144.14 o -14 2 1 .85 12.75 81.26 o -13 2 1 1496.87 1595.23 67.78 o -12 2 1 1.52 -92.23 103.43 o -11 2 1 4.35 -70.58 67.49 o -10 2 1 1277.16 1161.78 68.96 o -9 2 1 8075.13 7677.13 268.62 o -8 2 1 666.94 748.74 54.26 o -7 2 1 560.62 448.13 49.19 o -6 2 1 3257.39 3563.53 159.23 o -5 2 1 39915.63 41511.07 451.27 o -4 2 1 8570.87 9772.09 220.09 o -3 2 1 141089.81 140120.88 756.65 o -2 2 1 1316.06 1650.81 70.82 o -1 2 1 835.64 656.16 21.51 o 0 2 1 1865.98 1788.34 70.66 o 1 2 1 50906.79 50804.12 339.75 o 2 2 1 53006.22 53838.55 392.07 o 3 2 1 19945.17 20586.28 281.04 o 4 2 1 4094.53 4039.86 134.13 o 5 2 1 37.57 127.87 63.94 o 6 2 1 851.25 698.87 90.01 o 7 2 1 5981.78 5844.92 289.62 o 8 2 1 15.40 15.73 78.65 o 9 2 1 5998.93 6299.15 245.69 o 10 2 1 654.69 563.87 130.53 o 11 2 1 1414.18 1097.27 83.60 o 12 2 1 585.89 550.35 152.00 o 13 2 1 3634.29 3975.06 231.97 o 14 2 1 122.02 186.16 143.61 o -14 3 1 1270.48 1150.71 65.18 o -13 3 1 3639.12 3507.94 136.40 o -12 3 1 493.04 349.68 224.59 o -11 3 1 1980.01 1855.68 82.05 o -10 3 1 233.25 290.38 116.15 o -9 3 1 6431.18 6643.96 251.01 o -8 3 1 4033.60 3905.71 188.56 o -7 3 1 6343.46 6367.74 276.39 o -6 3 1 9600.18 10032.24 244.69 o -5 3 1 18528.47 18794.01 332.01 o -4 3 1 59.38 92.40 59.79 o -3 3 1 3362.83 3568.83 119.14 o -2 3 1 28562.39 28311.93 312.49 o -1 3 1 11832.25 11895.79 198.89 o 0 3 1 34795.68 31374.71 297.77 o 1 3 1 1989.87 2210.85 92.12 o 2 3 1 27452.04 27237.83 306.83 o 3 3 1 5219.19 5100.02 186.91 o 4 3 1 1965.12 2029.63 74.19 o 5 3 1 23321.88 23084.82 363.09 o 6 3 1 6909.43 7342.72 219.66 o 7 3 1 1716.46 1847.27 135.30 o 8 3 1 15176.54 14786.48 419.96 o 9 3 1 7229.64 6653.87 253.53 o 10 3 1 2024.54 1872.82 160.38 o 11 3 1 2711.38 2488.51 176.27 o 12 3 1 693.95 302.11 140.64 o 13 3 1 97.30 89.22 131.21 o 14 3 1 139.54 159.16 143.25 o -14 4 1 5.53 -63.97 175.21 o -13 4 1 784.79 916.40 71.20 o -12 4 1 676.51 418.18 123.21 o -11 4 1 1003.57 928.75 56.03 o -10 4 1 3322.65 2990.68 147.17 o -9 4 1 8710.40 8284.26 292.26 o -8 4 1 1787.44 1837.27 85.70 o -7 4 1 855.19 856.17 53.85 o -6 4 1 1032.62 782.99 48.60 o -5 4 1 3358.95 3112.32 145.89 o -4 4 1 2068.90 2396.56 80.96 o -3 4 1 30082.31 27800.58 350.20 o -2 4 1 5883.89 5512.77 193.81 o -1 4 1 20351.35 18343.22 275.39 o 0 4 1 17542.74 17709.29 281.78 o 1 4 1 4348.32 4922.43 194.31 o 2 4 1 662.43 481.46 32.10 o 3 4 1 16614.75 16549.29 280.85 o 4 4 1 1755.84 1623.35 73.55 o 5 4 1 5807.60 5641.55 187.70 o 6 4 1 16.17 .00 67.36 o 7 4 1 490.33 293.91 92.81 o 8 4 1 7838.77 7627.22 354.64 o 9 4 1 3206.28 3387.67 200.18 o 10 4 1 68.26 -118.16 97.61 o 11 4 1 597.65 757.68 149.48 o 12 4 1 548.33 528.94 145.20 o 13 4 1 4425.87 4417.40 266.93 o -13 5 1 893.34 938.54 62.87 o -12 5 1 34.49 -37.62 83.45 o -11 5 1 5864.85 5671.19 242.08 o -10 5 1 1014.85 847.79 68.03 o -9 5 1 204.33 195.75 100.52 o -8 5 1 4094.66 3993.95 197.30 o -7 5 1 11859.60 11230.26 343.08 o -6 5 1 3296.01 3720.70 166.68 o -5 5 1 3174.79 2993.32 145.36 o -4 5 1 2725.19 2994.42 140.02 o -3 5 1 1180.44 1595.30 118.57 o -2 5 1 4788.63 4414.77 194.53 o -1 5 1 172.45 173.68 65.13 o 0 5 1 1442.72 1407.40 92.37 o 1 5 1 13984.33 12436.12 275.39 o 2 5 1 42926.35 42662.86 454.09 o 3 5 1 19231.33 20904.03 332.81 o 4 5 1 2763.26 2662.10 135.98 o 5 5 1 5723.48 5056.33 186.69 o 6 5 1 470.08 283.30 87.56 o 7 5 1 2374.44 2772.76 158.89 o 8 5 1 1043.79 838.04 66.43 o 9 5 1 2481.24 2445.69 148.07 o 10 5 1 1795.20 1851.29 153.42 o 11 5 1 2489.27 2352.46 169.50 o 12 5 1 112.32 10.35 124.19 o 13 5 1 331.76 177.84 135.99 o -13 6 1 2050.14 2330.79 85.34 o -12 6 1 577.93 511.12 103.15 o -11 6 1 227.05 221.55 83.53 o -10 6 1 3.27 98.98 109.40 o -9 6 1 1991.88 1912.62 89.57 o -8 6 1 1758.88 1700.19 90.32 o -7 6 1 3277.41 3056.87 128.26 o -6 6 1 5406.47 5273.46 203.86 o -5 6 1 2986.24 3232.39 112.95 o -4 6 1 665.00 549.82 86.25 o -3 6 1 25653.72 26108.82 400.09 o -2 6 1 5.36 108.62 65.17 o -1 6 1 81.39 .00 65.45 o 0 6 1 9252.25 9793.80 289.02 o 1 6 1 4439.02 4683.19 178.66 o 2 6 1 1162.44 1418.16 96.32 o 3 6 1 6797.68 6162.93 269.57 o 4 6 1 8009.31 8173.54 224.72 o 5 6 1 1467.25 1527.13 62.12 o 6 6 1 3206.15 3185.67 169.56 o 7 6 1 32376.86 31381.64 562.21 o 8 6 1 145.35 96.82 96.82 o 9 6 1 290.08 371.80 117.14 o 10 6 1 3037.83 2644.09 158.24 o 11 6 1 114.12 82.10 118.02 o 12 6 1 36.78 196.65 129.38 o 13 6 1 921.98 785.79 183.35 o -12 7 1 270.12 120.07 89.84 o -11 7 1 5279.24 5265.19 154.80 o -10 7 1 4836.48 5275.69 248.75 o -9 7 1 241.54 230.84 115.42 o -8 7 1 6103.64 5618.51 248.89 o -7 7 1 5876.32 5747.96 234.61 o -6 7 1 760.28 814.63 58.96 o -5 7 1 4250.27 3740.11 182.97 o -4 7 1 8677.75 9287.86 291.76 o -3 7 1 54.87 81.43 70.58 o -2 7 1 4196.09 3961.99 169.18 o -1 7 1 1129.97 1112.02 98.60 o 0 7 1 3610.54 3759.43 180.58 o 1 7 1 9479.64 9761.83 309.64 o 2 7 1 8462.50 8585.47 284.57 o 3 7 1 1878.64 1743.76 132.50 o 4 7 1 2772.94 2974.21 151.85 o 5 7 1 7157.80 6447.02 295.40 o 6 7 1 4204.31 3834.85 190.20 o 7 7 1 515.10 618.48 122.68 o 8 7 1 3702.52 3138.84 163.05 o 9 7 1 5555.95 5633.82 259.79 o 10 7 1 133.35 137.91 102.15 o 11 7 1 1475.29 1510.74 174.71 o 12 7 1 1346.16 788.63 176.40 o -12 8 1 1115.76 1150.18 62.57 o -11 8 1 49.91 45.60 83.61 o -10 8 1 117.29 133.85 113.26 o -9 8 1 2747.78 2740.10 125.26 o -8 8 1 1205.69 1392.71 79.13 o -7 8 1 7.19 74.48 85.11 o -6 8 1 3746.57 3405.92 139.24 o -5 8 1 8079.15 8617.70 280.07 o -4 8 1 2358.45 2166.50 113.74 o -3 8 1 1704.25 1650.72 119.86 o -2 8 1 6864.54 7220.12 284.86 o -1 8 1 1657.35 1632.29 115.42 o 0 8 1 11935.91 12737.24 356.71 o 1 8 1 878.37 866.43 54.49 o 2 8 1 1900.41 2274.02 161.66 o 3 8 1 8282.56 8325.69 308.56 o 4 8 1 3820.86 3751.70 189.16 o 5 8 1 145.66 233.91 93.56 o 6 8 1 790.53 556.61 123.69 o 7 8 1 2714.10 2766.52 174.19 o 8 8 1 329.28 260.46 122.57 o 9 8 1 5429.08 5872.75 255.33 o 10 8 1 1862.07 1885.31 158.82 o 11 8 1 125.26 15.47 118.63 o -11 9 1 1742.79 1721.82 82.03 o -10 9 1 2250.35 2352.97 117.39 o 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