#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181145 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222419.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_2222419_Fobs loop_ _publ_author_name 'Foucher, Daniel' 'Miles, Damion' 'Lough, Alan J.' _publ_section_title ; Tetrakis[3,5-bis(trifluoromethyl)phenyl]tin(IV) ; _journal_coeditor_code PK2165 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m704 _journal_volume 65 _journal_year 2009 _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 109.998 _cell_angle_gamma 90.000 _cell_length_a 17.3506 _cell_length_b 20.8038 _cell_length_c 9.8944 _exptl_crystal_F_000 1880.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file pk2165Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k0951' _shelx_refln_list_code 4 _shelx_f_calc_maximum 440.48 _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 4 0 0 98414.63 98931.18 2534.18 o 6 0 0 11844.04 10540.38 312.30 o 8 0 0 17501.94 17590.10 487.13 o 10 0 0 14253.15 15125.88 444.95 o 12 0 0 15267.60 15339.61 486.98 o 14 0 0 4456.76 4172.09 152.54 o 16 0 0 3731.82 4185.39 201.72 o 18 0 0 4120.74 4732.85 237.09 o 20 0 0 2716.37 2929.28 308.60 o 3 1 0 605.85 636.26 19.83 o 5 1 0 8345.11 8182.88 160.78 o 7 1 0 8008.16 8117.49 177.42 o 9 1 0 572.21 795.54 48.20 o 11 1 0 359.41 261.69 49.56 o 13 1 0 1559.49 1377.46 86.24 o 15 1 0 2745.42 2568.52 113.65 o 17 1 0 91.33 118.04 50.86 o 19 1 0 147.42 -29.67 90.06 o 21 1 0 900.78 820.79 275.19 o 2 2 0 22050.77 21995.08 382.03 o 4 2 0 17757.79 16821.35 276.64 o 6 2 0 11071.11 10374.66 188.77 o 8 2 0 3794.81 3570.09 81.38 o 10 2 0 7231.34 7328.24 153.38 o 12 2 0 8583.24 8678.70 192.14 o 14 2 0 4921.08 4977.91 158.52 o 16 2 0 1537.37 1659.94 115.37 o 18 2 0 3488.73 3294.49 134.73 o 20 2 0 2632.68 2385.13 214.80 o 1 3 0 4348.57 4228.39 90.63 o 3 3 0 43172.89 42696.96 652.66 o 5 3 0 17562.31 17480.03 266.40 o 7 3 0 2014.69 1698.04 52.18 o 9 3 0 25740.23 26328.48 433.76 o 11 3 0 20096.54 21236.67 378.61 o 13 3 0 4021.79 4068.75 148.12 o 15 3 0 908.26 849.41 71.39 o 17 3 0 920.43 1001.36 155.58 o 19 3 0 505.07 429.38 110.57 o 21 3 0 1225.16 955.37 129.22 o 0 4 0 5923.44 5529.42 163.64 o 2 4 0 22824.20 22168.14 409.42 o 4 4 0 7928.49 7602.59 175.58 o 6 4 0 2040.89 2130.53 52.14 o 8 4 0 1245.07 1155.91 53.27 o 10 4 0 1358.64 1278.15 74.35 o 12 4 0 2371.04 2318.55 114.11 o 14 4 0 7091.57 6923.40 179.23 o 16 4 0 2138.57 2027.59 339.07 o 18 4 0 349.51 201.97 132.68 o 20 4 0 629.17 360.32 120.88 o 1 5 0 113142.01 111476.09 1849.65 o 3 5 0 311.49 295.93 25.82 o 5 5 0 18692.42 18371.43 329.23 o 7 5 0 9271.27 9132.69 172.23 o 9 5 0 14549.95 14935.29 303.74 o 11 5 0 24704.12 25872.91 548.45 o 13 5 0 2348.82 2344.98 101.75 o 15 5 0 6254.43 6410.06 288.77 o 17 5 0 4197.92 4562.43 258.30 o 19 5 0 2016.10 2158.51 227.77 o 0 6 0 1451.79 1348.31 65.13 o 2 6 0 99.17 43.79 17.84 o 4 6 0 0.51 2.38 19.91 o 6 6 0 6080.08 5804.53 146.69 o 8 6 0 10523.58 10829.80 201.45 o 10 6 0 23.14 11.94 46.25 o 12 6 0 841.73 788.43 64.14 o 14 6 0 175.49 105.81 122.74 o 16 6 0 869.65 438.60 97.80 o 18 6 0 113.02 111.29 89.95 o 20 6 0 78.02 -62.07 105.97 o 1 7 0 1086.86 1133.27 43.70 o 3 7 0 26118.29 24919.12 454.62 o 5 7 0 15742.38 15454.38 314.95 o 7 7 0 8075.02 8257.79 170.02 o 9 7 0 9366.59 9957.24 200.95 o 11 7 0 6380.05 6324.05 193.28 o 13 7 0 15928.47 16890.50 450.04 o 15 7 0 1442.86 1316.89 170.03 o 17 7 0 1112.66 1076.10 174.20 o 19 7 0 1711.04 1687.15 177.64 o 0 8 0 33385.05 35304.43 915.15 o 2 8 0 27441.94 26190.71 519.27 o 4 8 0 12.19 41.97 38.02 o 6 8 0 9144.81 10128.72 232.25 o 8 8 0 29057.99 29597.34 513.61 o 10 8 0 2115.43 2043.10 93.82 o 12 8 0 1410.43 1303.41 98.52 o 14 8 0 7349.39 7106.65 373.75 o 16 8 0 238.73 270.55 102.35 o 18 8 0 528.58 280.50 172.24 o 20 8 0 806.41 335.14 179.36 o 1 9 0 43455.83 46099.98 816.02 o 3 9 0 13732.80 13851.22 284.99 o 5 9 0 2748.08 2098.24 74.61 o 7 9 0 140.69 120.37 28.75 o 9 9 0 4686.11 4923.85 127.95 o 11 9 0 2245.44 2156.14 99.44 o 13 9 0 2941.15 3252.72 151.69 o 15 9 0 3276.73 3352.70 211.77 o 17 9 0 171.80 138.55 93.99 o 19 9 0 122.71 132.11 106.19 o 0 10 0 238.33 120.51 48.78 o 2 10 0 11062.91 10825.99 235.79 o 4 10 0 14894.10 15119.39 358.83 o 6 10 0 6333.45 6466.79 150.88 o 8 10 0 10105.54 11042.23 238.17 o 10 10 0 4811.11 4854.22 141.56 o 12 10 0 4384.71 4537.43 180.55 o 14 10 0 8727.65 10215.03 430.47 o 16 10 0 4350.87 4853.13 270.65 o 18 10 0 780.14 663.17 128.82 o 1 11 0 8.40 -13.42 45.90 o 3 11 0 1791.59 1981.44 173.83 o 5 11 0 4270.56 4282.20 114.70 o 7 11 0 581.36 482.64 53.48 o 9 11 0 2315.59 2384.73 83.04 o 11 11 0 621.76 556.35 71.25 o 13 11 0 167.46 108.93 79.90 o 15 11 0 38.51 -95.82 95.82 o 17 11 0 96.12 155.82 116.41 o 19 11 0 242.29 -64.66 124.07 o 0 12 0 13816.15 13354.44 444.50 o 2 12 0 9017.20 8481.70 191.65 o 4 12 0 6057.04 6508.70 163.73 o 6 12 0 20132.30 21008.63 421.20 o 8 12 0 19845.72 21379.59 453.03 o 10 12 0 1924.38 2130.01 82.92 o 12 12 0 11091.59 11709.00 298.64 o 14 12 0 3519.62 3919.38 238.50 o 16 12 0 779.12 499.99 108.26 o 18 12 0 1030.53 1160.82 157.01 o 1 13 0 217.12 266.97 75.96 o 3 13 0 23012.37 24382.51 496.01 o 5 13 0 86.16 74.43 44.97 o 7 13 0 1904.12 1958.80 88.30 o 9 13 0 2575.05 2670.39 112.69 o 11 13 0 1828.62 1887.95 96.86 o 13 13 0 1420.30 1478.54 144.84 o 15 13 0 658.38 693.82 135.38 o 17 13 0 342.30 108.38 100.01 o 0 14 0 16653.17 17427.05 537.54 o 2 14 0 376.53 351.05 52.49 o 4 14 0 2977.57 2841.47 104.49 o 6 14 0 9912.11 9813.20 273.21 o 8 14 0 1251.10 1224.10 76.20 o 10 14 0 4359.15 4680.99 181.82 o 12 14 0 7028.02 7690.83 555.54 o 14 14 0 2267.90 2456.14 187.52 o 16 14 0 53.97 32.26 184.77 o 18 14 0 105.52 -115.48 155.78 o 1 15 0 4813.38 4660.00 187.11 o 3 15 0 11515.80 12344.64 320.10 o 5 15 0 3382.49 3442.38 152.14 o 7 15 0 3597.89 3919.27 132.11 o 9 15 0 7617.94 8664.72 242.21 o 11 15 0 374.24 342.26 94.99 o 13 15 0 1323.04 1439.52 146.05 o 15 15 0 2589.85 2739.63 480.35 o 17 15 0 2208.53 1923.41 414.75 o 0 16 0 2644.75 2186.44 131.40 o 2 16 0 1374.42 1507.61 80.49 o 4 16 0 320.37 325.72 54.81 o 6 16 0 1094.48 1031.54 104.71 o 8 16 0 736.53 748.87 81.29 o 10 16 0 5006.59 5067.56 413.31 o 12 16 0 885.79 1031.19 336.61 o 14 16 0 1.07 -4.38 89.64 o 16 16 0 6.11 94.12 135.77 o 1 17 0 13555.24 15354.80 418.19 o 3 17 0 11022.58 11592.54 302.70 o 5 17 0 6621.50 6836.49 199.59 o 7 17 0 4405.78 4672.94 180.99 o 9 17 0 1463.91 1350.48 144.65 o 11 17 0 4556.79 5004.37 254.20 o 13 17 0 2030.38 2308.04 198.12 o 15 17 0 1806.92 1628.70 185.80 o 0 18 0 28.46 17.31 64.91 o 2 18 0 1095.59 793.25 79.87 o 4 18 0 219.42 252.67 59.78 o 6 18 0 138.26 113.43 58.49 o 8 18 0 388.76 294.48 119.90 o 10 18 0 522.39 643.69 114.21 o 12 18 0 452.01 371.13 114.97 o 14 18 0 59.19 48.28 99.72 o 1 19 0 6099.03 6286.52 201.22 o 3 19 0 184.59 95.17 65.81 o 5 19 0 2135.91 2099.75 136.45 o 7 19 0 2963.16 3116.68 207.75 o 9 19 0 146.37 101.58 84.33 o 11 19 0 2173.58 2124.83 176.87 o 13 19 0 973.20 1236.13 149.27 o 15 19 0 1611.04 1430.49 274.70 o 0 20 0 16001.37 17277.87 846.69 o 2 20 0 5388.36 5648.74 237.59 o 4 20 0 312.68 160.80 152.83 o 6 20 0 4301.06 4895.00 238.29 o 8 20 0 4155.86 4394.90 264.86 o 10 20 0 3394.21 4218.77 313.27 o 12 20 0 659.87 742.46 152.30 o 14 20 0 605.32 563.15 263.89 o 1 21 0 1207.20 904.61 130.88 o 3 21 0 566.77 688.78 106.33 o 5 21 0 598.59 625.46 222.36 o 7 21 0 138.73 -11.02 89.37 o 9 21 0 191.27 103.63 105.41 o 11 21 0 34.53 193.42 138.58 o 13 21 0 360.88 378.25 149.43 o 0 22 0 2041.45 1840.32 206.39 o 2 22 0 1348.01 1569.42 142.23 o 4 22 0 6053.18 6493.55 447.43 o 6 22 0 3755.13 3776.35 485.26 o 8 22 0 1807.73 1806.07 254.55 o 10 22 0 810.47 863.61 201.48 o 12 22 0 2175.97 2032.08 215.26 o 1 23 0 147.51 -19.97 108.62 o 3 23 0 15.01 40.90 109.45 o 5 23 0 478.95 465.42 133.23 o 7 23 0 37.08 103.44 127.30 o 9 23 0 15.91 106.54 127.42 o 11 23 0 125.16 365.80 131.42 o 0 24 0 750.84 477.16 223.59 o 2 24 0 1259.38 1381.67 233.66 o 4 24 0 2945.14 2791.07 216.21 o 6 24 0 886.72 825.42 176.66 o 8 24 0 1167.89 606.40 257.99 o 1 25 0 725.14 613.86 231.70 o 3 25 0 510.68 279.21 239.07 o 5 25 0 2675.50 2563.77 217.22 o 7 25 0 1502.76 1012.38 193.75 o 0 26 0 769.76 446.69 205.90 o 2 26 0 1562.18 1165.96 178.25 o 4 26 0 99.10 10.36 153.32 o -21 1 1 2718.50 2516.86 366.59 o -19 1 1 2395.49 2059.69 190.80 o -17 1 1 4927.22 5236.84 162.68 o -15 1 1 7877.10 7942.11 236.76 o -13 1 1 10524.04 10914.33 223.71 o -11 1 1 2200.82 1997.22 77.75 o -9 1 1 23246.92 23602.80 466.84 o -7 1 1 19441.87 18548.02 351.73 o -5 1 1 540.21 522.07 28.36 o -3 1 1 22787.04 21097.67 386.33 o 1 1 1 12447.34 11983.52 181.27 o 3 1 1 194026.23 187270.86 5116.78 o 5 1 1 43596.80 44950.82 809.83 o 7 1 1 9248.74 9133.48 204.25 o 9 1 1 3030.77 2909.84 87.14 o 11 1 1 17013.30 17595.13 325.93 o 13 1 1 761.54 755.61 51.33 o 15 1 1 3359.44 3574.17 139.92 o 17 1 1 4830.53 5347.59 180.31 o 19 1 1 2168.07 2106.56 193.75 o -20 2 1 32.87 121.61 97.87 o -18 2 1 864.96 842.72 131.16 o -16 2 1 1123.30 1052.26 107.33 o -14 2 1 3526.35 3420.25 159.70 o -12 2 1 7314.98 7070.36 162.59 o -10 2 1 3593.35 3586.17 90.85 o -8 2 1 80.60 155.77 29.24 o -6 2 1 46271.65 45735.96 801.76 o -4 2 1 78754.92 76979.09 1300.26 o -2 2 1 20005.92 18478.79 330.62 o 0 2 1 3190.82 3271.28 100.43 o 2 2 1 715.99 543.86 17.69 o 4 2 1 3874.92 3666.09 82.70 o 6 2 1 8460.12 7927.77 152.54 o 8 2 1 19098.98 19518.75 354.63 o 10 2 1 2766.24 2614.19 76.72 o 12 2 1 5424.63 5455.24 135.33 o 14 2 1 42.77 40.97 36.26 o 16 2 1 556.81 478.13 65.34 o 18 2 1 835.12 763.37 88.79 o 20 2 1 1744.10 1747.59 566.59 o -21 3 1 1282.41 1237.66 182.00 o -19 3 1 259.20 288.61 104.02 o -17 3 1 3332.98 3631.34 270.03 o -15 3 1 5860.54 5575.03 203.08 o -13 3 1 8736.09 9682.70 234.99 o -11 3 1 5469.33 5449.03 123.02 o -9 3 1 88.07 222.42 36.17 o -7 3 1 23966.99 25360.87 458.08 o -5 3 1 14806.21 13787.66 287.50 o -3 3 1 48070.18 45670.53 793.34 o -1 3 1 695.88 810.39 52.42 o 1 3 1 48346.82 47468.04 728.29 o 3 3 1 28669.68 29602.33 431.44 o 5 3 1 58673.16 58175.01 1000.28 o 7 3 1 4124.40 3672.71 93.80 o 9 3 1 345.17 225.12 30.69 o 11 3 1 963.79 809.13 60.91 o 13 3 1 5308.50 5421.59 206.35 o 15 3 1 543.95 634.37 66.92 o 17 3 1 976.68 934.03 118.23 o 19 3 1 2012.64 1723.37 132.50 o -20 4 1 2294.92 2366.84 212.67 o -18 4 1 5923.78 6146.80 334.10 o -16 4 1 807.79 855.58 108.51 o -14 4 1 88.77 31.94 54.76 o -12 4 1 21580.69 22236.73 464.49 o -10 4 1 16710.01 16879.68 331.36 o -8 4 1 4447.93 4259.00 155.90 o -6 4 1 6334.44 6078.75 156.16 o -4 4 1 41681.05 40041.02 700.28 o -2 4 1 628.78 484.99 23.21 o 0 4 1 7128.22 6963.00 138.99 o 2 4 1 62764.23 62248.29 952.68 o 4 4 1 4611.70 3829.75 83.17 o 6 4 1 15159.15 15578.50 279.28 o 8 4 1 29531.94 31717.25 535.32 o 10 4 1 9590.53 9286.21 188.31 o 12 4 1 1247.00 1594.12 105.65 o 14 4 1 9983.87 11028.48 334.81 o 16 4 1 9240.84 9487.98 327.36 o 18 4 1 1466.44 1656.07 175.88 o 20 4 1 218.35 13.41 199.02 o -21 5 1 0.60 -47.33 241.04 o -19 5 1 1.92 -83.89 107.60 o -17 5 1 409.68 397.41 142.51 o -15 5 1 1083.71 662.54 214.01 o -13 5 1 1006.62 837.50 68.02 o -11 5 1 76.50 48.75 38.34 o -9 5 1 512.86 553.09 46.58 o -7 5 1 2477.94 2080.27 56.08 o -5 5 1 1758.76 1902.47 84.83 o -3 5 1 13975.02 13353.04 267.22 o -1 5 1 21143.23 21310.82 542.29 o 1 5 1 21423.24 22124.06 402.44 o 3 5 1 9539.43 9566.55 195.61 o 5 5 1 5222.28 3974.96 83.46 o 7 5 1 1195.55 1114.07 50.91 o 9 5 1 638.73 468.80 39.28 o 11 5 1 970.47 1136.31 56.71 o 13 5 1 2112.92 1990.18 82.13 o 15 5 1 59.13 44.50 75.08 o 17 5 1 0.86 -76.86 86.08 o 19 5 1 230.25 348.94 152.58 o -20 6 1 3677.09 3847.09 296.37 o -18 6 1 3284.56 3324.89 231.96 o -16 6 1 2713.97 2493.47 196.61 o -14 6 1 3169.48 3072.98 144.54 o -12 6 1 6722.29 6978.24 185.74 o -10 6 1 15821.33 16375.09 343.40 o -8 6 1 53601.58 57172.07 886.41 o -6 6 1 31190.54 30266.57 537.36 o -4 6 1 29993.87 29489.18 538.85 o -2 6 1 67416.73 65361.25 1117.67 o 0 6 1 175.35 211.01 20.50 o 2 6 1 18135.78 17433.74 323.91 o 4 6 1 49284.59 49895.61 784.19 o 6 6 1 15584.70 15686.74 268.74 o 8 6 1 7649.14 6758.63 161.61 o 10 6 1 11198.83 11809.33 283.71 o 12 6 1 1769.19 1871.13 91.70 o 14 6 1 5975.84 6263.87 224.32 o 16 6 1 8937.75 9558.29 435.63 o 18 6 1 1169.12 1417.25 286.49 o -19 7 1 206.14 279.86 137.59 o -17 7 1 266.65 283.55 108.36 o -15 7 1 1266.49 1043.98 122.39 o -13 7 1 53.40 4.47 88.94 o -11 7 1 328.46 218.19 61.42 o -9 7 1 1838.41 1920.38 65.75 o -7 7 1 13944.12 13659.78 271.60 o -5 7 1 9186.52 8017.64 171.62 o -3 7 1 5972.50 5626.65 122.92 o -1 7 1 7508.40 7337.12 151.37 o 1 7 1 15005.47 15816.72 307.68 o 3 7 1 5381.19 4620.18 112.58 o 5 7 1 8554.28 9405.85 175.92 o 7 7 1 73.87 26.09 23.31 o 9 7 1 2410.72 2284.05 115.47 o 11 7 1 4421.67 4651.32 144.35 o 13 7 1 3223.23 3386.89 288.09 o 15 7 1 2.97 114.54 70.80 o 17 7 1 754.86 387.90 142.94 o 19 7 1 848.05 554.22 185.26 o -20 8 1 575.81 450.88 223.84 o -18 8 1 1091.20 1067.75 142.24 o -16 8 1 3799.50 4046.69 239.24 o -14 8 1 5699.34 5994.57 276.45 o -12 8 1 5736.24 6291.14 184.54 o -10 8 1 2241.41 2040.95 77.37 o -8 8 1 2214.01 2070.43 72.55 o -6 8 1 11676.33 11000.67 225.48 o -4 8 1 5063.44 4739.86 115.81 o -2 8 1 5758.67 5778.85 123.42 o 0 8 1 6328.51 5666.02 167.13 o 2 8 1 56317.49 60496.75 1043.10 o 4 8 1 28345.98 29217.45 557.26 o 6 8 1 973.55 798.72 46.42 o 8 8 1 2231.01 2315.35 74.03 o 10 8 1 3977.88 3527.68 121.91 o 12 8 1 6158.54 6313.25 185.39 o 14 8 1 3572.03 3442.22 203.04 o 16 8 1 2382.56 2193.82 204.18 o 18 8 1 635.86 474.08 119.35 o -19 9 1 756.89 732.80 142.77 o -17 9 1 2604.67 2793.11 212.74 o -15 9 1 6574.39 6968.31 320.58 o -13 9 1 1870.27 2132.99 118.29 o -11 9 1 9840.87 10389.44 263.06 o -9 9 1 5215.74 5067.73 120.65 o -7 9 1 4309.86 4082.66 114.99 o -5 9 1 14260.49 13816.73 389.11 o -3 9 1 16901.72 18719.13 368.88 o -1 9 1 29178.82 29643.66 530.39 o 1 9 1 7617.23 6806.39 149.45 o 3 9 1 2822.82 2540.93 73.07 o 5 9 1 18733.79 17983.08 307.50 o 7 9 1 13743.01 13342.74 264.73 o 9 9 1 886.48 775.79 47.67 o 11 9 1 1934.72 2088.96 94.03 o 13 9 1 6609.60 7331.08 254.01 o 15 9 1 2075.75 2362.12 266.34 o 17 9 1 2222.59 2330.74 258.97 o 19 9 1 1505.23 1147.29 162.22 o -20 10 1 114.33 203.98 123.98 o -18 10 1 201.89 116.05 114.99 o -16 10 1 281.33 18.23 112.04 o -14 10 1 79.32 12.76 99.50 o -12 10 1 1293.51 1323.50 83.90 o -10 10 1 2220.96 2035.46 76.97 o -8 10 1 1015.28 879.10 58.08 o -6 10 1 699.92 718.59 56.83 o -4 10 1 5170.47 4999.51 120.64 o -2 10 1 5146.68 5834.85 138.45 o 0 10 1 6.80 -12.27 22.48 o 2 10 1 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