#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228978.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_2228978_Fobs loop_ _publ_author_name 'Najafi, Ezzatollah' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; Di-n-butylbis(thiocyanato-\kN)(1,10-phenanthroline-\k^2^N,N')tin(IV) ; _journal_coeditor_code BT5460 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m210 _journal_volume 67 _journal_year 2011 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.452 _cell_angle_gamma 90.000 _cell_length_a 15.0008 _cell_length_b 10.5220 _cell_length_c 15.8359 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt5460Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.37 _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, -y, -z' 'x-1/2, -y, 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 73924.17 72984.29 240.56 o 4 0 0 99764.35 95430.32 1196.54 o 6 0 0 44073.29 46365.52 283.98 o 8 0 0 7919.25 7560.57 154.13 o 10 0 0 6151.26 6390.38 146.32 o 12 0 0 4903.89 5008.55 170.35 o 14 0 0 3068.42 3266.54 220.77 o 16 0 0 2891.12 2945.86 199.08 o 1 1 0 29540.41 29271.13 202.32 o 2 1 0 7931.51 7984.40 134.76 o 3 1 0 1583.82 1647.56 29.56 o 4 1 0 13153.72 12660.51 98.34 o 5 1 0 8930.47 8288.64 102.37 o 6 1 0 16631.23 17269.21 131.24 o 7 1 0 5586.95 5762.78 82.44 o 8 1 0 18590.82 18727.22 159.80 o 9 1 0 4416.24 4251.33 75.52 o 10 1 0 4901.10 4973.54 98.27 o 11 1 0 2492.11 2443.26 80.94 o 12 1 0 3434.14 3592.24 118.74 o 13 1 0 5340.62 5612.88 127.92 o 14 1 0 2710.09 2765.07 106.47 o 15 1 0 1233.55 1324.56 118.58 o 16 1 0 1366.52 1251.91 94.13 o 17 1 0 2433.16 2559.65 149.49 o 18 1 0 766.48 753.64 112.86 o 0 2 0 4594.81 4317.78 58.90 o 1 2 0 17083.38 16693.59 186.98 o 2 2 0 464.68 431.78 35.83 o 3 2 0 3985.00 3788.98 118.59 o 4 2 0 3606.39 3796.38 44.74 o 5 2 0 25618.88 25184.37 161.29 o 6 2 0 471.39 520.09 31.99 o 7 2 0 22632.55 22908.61 175.19 o 8 2 0 565.57 517.61 28.90 o 9 2 0 19139.37 19121.79 273.93 o 10 2 0 249.67 269.02 21.82 o 11 2 0 6936.55 7015.05 127.30 o 12 2 0 239.78 282.72 30.49 o 13 2 0 10447.59 10982.76 275.02 o 14 2 0 148.00 154.78 25.96 o 15 2 0 2840.41 2714.72 107.74 o 16 2 0 45.58 13.01 26.08 o 17 2 0 1992.42 2039.46 202.86 o 0 3 0 14924.22 13509.98 199.07 o 1 3 0 10517.75 10267.96 96.90 o 2 3 0 16.10 23.80 11.02 o 3 3 0 14883.97 14385.79 104.29 o 4 3 0 11036.60 10489.95 163.95 o 5 3 0 5784.89 5913.04 123.01 o 6 3 0 5690.56 5712.80 75.51 o 7 3 0 367.66 363.90 20.38 o 8 3 0 10841.52 10371.90 119.52 o 9 3 0 1642.32 1710.06 52.68 o 10 3 0 3906.94 4092.04 87.80 o 11 3 0 157.58 145.29 17.83 o 12 3 0 5950.62 6109.50 135.71 o 13 3 0 2006.02 2173.27 84.65 o 14 3 0 4509.70 4660.50 129.57 o 15 3 0 1206.88 1305.74 106.31 o 16 3 0 1586.00 1515.09 118.75 o 17 3 0 1486.06 1536.21 179.41 o 0 4 0 40753.30 38238.38 249.27 o 1 4 0 828.71 695.20 28.24 o 2 4 0 18360.06 18669.47 199.42 o 3 4 0 675.80 696.89 41.97 o 4 4 0 27279.22 27058.91 322.53 o 5 4 0 550.54 110.34 265.59 o 6 4 0 8251.50 8510.25 163.82 o 7 4 0 0.66 -3.51 8.03 o 8 4 0 7746.78 7640.17 131.25 o 9 4 0 238.55 219.96 16.26 o 10 4 0 598.80 611.30 29.27 o 11 4 0 1547.72 1603.76 55.77 o 12 4 0 3826.35 4071.34 96.77 o 13 4 0 196.95 200.40 23.18 o 14 4 0 5392.73 5550.74 286.13 o 15 4 0 108.72 113.30 33.59 o 16 4 0 2489.83 2562.90 159.04 o 17 4 0 146.43 121.36 56.53 o 0 5 0 3835.76 4093.27 127.15 o 1 5 0 18183.05 18338.96 160.41 o 2 5 0 2324.18 2198.61 57.44 o 3 5 0 1550.10 1457.91 65.17 o 4 5 0 2202.79 2215.87 76.30 o 5 5 0 13917.65 12972.69 188.38 o 6 5 0 8099.67 7938.86 163.68 o 7 5 0 6066.43 6001.44 142.89 o 8 5 0 1138.67 1107.31 51.55 o 9 5 0 6720.99 6739.67 152.52 o 10 5 0 8457.78 8338.25 265.02 o 11 5 0 1722.08 1706.97 108.08 o 12 5 0 3411.10 3458.83 163.49 o 13 5 0 3371.69 3779.76 177.98 o 14 5 0 274.27 271.05 50.50 o 15 5 0 320.61 356.87 58.91 o 16 5 0 382.52 411.79 65.32 o 17 5 0 883.04 817.03 135.93 o 0 6 0 1105.50 1185.51 75.33 o 1 6 0 18421.05 18910.35 300.42 o 2 6 0 544.21 505.75 29.95 o 3 6 0 6094.02 5932.27 125.59 o 4 6 0 126.80 59.50 19.42 o 5 6 0 14827.47 14798.54 326.23 o 6 6 0 125.19 137.32 21.68 o 7 6 0 9751.88 9651.41 149.78 o 8 6 0 3958.06 3867.06 113.38 o 9 6 0 7394.08 7055.92 230.65 o 10 6 0 460.67 484.00 44.21 o 11 6 0 4692.33 4539.05 242.19 o 12 6 0 420.89 478.69 63.44 o 13 6 0 3682.30 3973.16 188.86 o 14 6 0 248.11 170.17 40.97 o 15 6 0 881.20 909.23 96.51 o 16 6 0 5.48 25.27 20.57 o 0 7 0 30932.04 29506.42 406.83 o 1 7 0 6791.27 6970.77 116.28 o 2 7 0 4330.00 4435.21 113.05 o 3 7 0 3653.22 3709.26 89.26 o 4 7 0 7569.79 7580.50 208.54 o 5 7 0 1629.98 1665.17 47.72 o 6 7 0 4442.65 4304.85 54.01 o 7 7 0 93.70 105.42 18.26 o 8 7 0 4183.42 4116.11 218.01 o 9 7 0 160.83 153.28 24.77 o 10 7 0 1808.49 1744.46 127.52 o 11 7 0 445.45 404.98 69.30 o 12 7 0 2135.08 2287.93 142.23 o 13 7 0 101.31 50.26 59.94 o 14 7 0 2012.44 2106.45 217.81 o 15 7 0 590.45 430.09 110.40 o 0 8 0 8808.38 8446.17 231.65 o 1 8 0 1558.21 1564.62 70.94 o 2 8 0 7961.62 7933.45 161.21 o 3 8 0 589.44 600.63 45.46 o 4 8 0 5348.51 5288.49 88.44 o 5 8 0 205.63 204.76 14.64 o 6 8 0 3802.91 3774.00 61.86 o 7 8 0 825.53 776.56 52.27 o 8 8 0 3100.22 3076.43 144.00 o 9 8 0 19.69 14.08 17.12 o 10 8 0 1796.39 1917.60 125.12 o 11 8 0 23.73 43.15 32.44 o 12 8 0 950.13 1053.51 100.20 o 13 8 0 749.77 768.30 88.62 o 14 8 0 1488.46 1248.18 117.18 o 0 9 0 3913.14 4006.92 220.87 o 1 9 0 171.93 166.01 18.63 o 2 9 0 371.37 361.56 27.49 o 3 9 0 17.27 23.85 9.18 o 4 9 0 76.99 85.51 12.50 o 5 9 0 2514.92 2492.39 57.93 o 6 9 0 222.85 249.39 16.70 o 7 9 0 1992.20 1987.80 83.81 o 8 9 0 394.16 397.58 56.71 o 9 9 0 3560.72 3672.67 173.39 o 10 9 0 333.07 374.83 58.45 o 11 9 0 956.61 1012.14 97.75 o 12 9 0 68.56 98.03 53.04 o 13 9 0 2593.81 2747.00 294.47 o 0 10 0 255.00 246.85 33.72 o 1 10 0 2600.73 2714.87 78.82 o 2 10 0 3.83 -7.92 8.29 o 3 10 0 1976.30 1994.07 61.05 o 4 10 0 1075.11 1127.25 50.05 o 5 10 0 2079.57 2065.58 66.24 o 6 10 0 904.88 947.10 58.39 o 7 10 0 656.27 696.76 51.20 o 8 10 0 1785.25 1681.18 82.54 o 9 10 0 551.22 516.58 67.67 o 10 10 0 170.35 233.72 46.61 o 11 10 0 931.67 963.12 98.44 o 12 10 0 219.08 192.18 60.19 o 0 11 0 2956.15 2954.52 151.03 o 1 11 0 289.17 303.97 27.96 o 2 11 0 1061.48 1122.39 53.32 o 3 11 0 505.05 534.54 36.41 o 4 11 0 1421.66 1377.15 57.71 o 5 11 0 57.60 47.10 19.35 o 6 11 0 352.24 438.75 59.20 o 7 11 0 19.74 5.88 22.00 o 8 11 0 184.13 257.42 48.97 o 9 11 0 309.78 390.42 62.62 o 10 11 0 46.63 62.17 27.84 o 11 11 0 517.10 317.12 76.52 o 0 12 0 106.93 123.69 26.39 o 1 12 0 649.88 671.35 52.23 o 2 12 0 470.65 506.78 45.55 o 3 12 0 182.76 202.12 37.98 o 4 12 0 208.39 194.68 38.85 o 5 12 0 117.11 111.98 39.07 o 6 12 0 763.45 808.56 82.43 o 7 12 0 26.18 70.05 29.82 o 8 12 0 191.87 250.04 50.08 o 0 13 0 107.18 95.90 32.18 o 1 13 0 0.98 4.81 18.56 o 2 13 0 444.15 473.55 91.82 o 3 13 0 81.28 61.49 37.72 o 4 13 0 38.77 -9.61 31.22 o 5 13 0 112.13 106.91 58.45 o -17 0 1 71.90 34.40 24.03 o -15 0 1 54.96 20.31 15.42 o -13 0 1 630.11 752.20 101.33 o -11 0 1 323.68 393.35 46.19 o -9 0 1 10.12 -1.64 6.82 o -7 0 1 965.74 1108.28 80.47 o -5 0 1 5359.50 5235.49 84.17 o -3 0 1 6738.73 6696.27 137.25 o 1 0 1 3595.64 3389.10 64.72 o 3 0 1 50996.88 52994.88 397.24 o 5 0 1 59410.67 61538.67 630.79 o 7 0 1 9295.31 10266.60 153.12 o 9 0 1 6289.29 6340.25 131.89 o 11 0 1 43.86 61.07 19.39 o 13 0 1 736.96 703.75 65.25 o 15 0 1 40.23 79.53 40.65 o 17 0 1 97.19 15.55 19.43 o -18 1 1 38.58 50.55 31.77 o -17 1 1 108.13 115.11 29.69 o -16 1 1 379.24 400.54 54.31 o -15 1 1 972.52 1144.28 87.29 o -14 1 1 100.88 105.68 32.15 o -13 1 1 79.56 35.68 39.31 o -12 1 1 725.19 590.12 55.00 o -11 1 1 626.17 578.85 37.65 o -10 1 1 273.81 279.73 22.69 o -9 1 1 286.66 292.99 21.69 o -8 1 1 1997.24 1955.79 51.75 o -7 1 1 156.49 195.05 17.18 o -6 1 1 809.08 869.36 28.34 o -5 1 1 1356.08 1347.33 32.17 o -4 1 1 240.10 209.32 12.49 o -3 1 1 1358.29 1420.76 28.35 o -2 1 1 5373.21 5339.35 63.08 o -1 1 1 3103.21 2862.34 43.85 o 0 1 1 284.07 318.85 21.86 o 1 1 1 605.27 510.41 31.61 o 2 1 1 3728.57 3731.76 48.41 o 3 1 1 2285.04 2209.14 45.87 o 4 1 1 409.19 498.78 25.13 o 5 1 1 68.97 80.90 9.36 o 6 1 1 2502.32 2492.00 55.32 o 7 1 1 3503.03 3736.62 79.71 o 8 1 1 2310.33 2466.01 54.17 o 9 1 1 49.32 43.40 8.19 o 10 1 1 430.32 406.41 24.88 o 11 1 1 12.77 20.23 7.63 o 12 1 1 926.97 930.25 61.24 o 13 1 1 389.71 398.24 52.24 o 14 1 1 444.35 490.86 49.30 o 15 1 1 55.76 17.05 13.70 o 16 1 1 132.87 123.34 67.25 o 17 1 1 15.08 18.51 25.90 o 18 1 1 74.52 88.82 46.03 o -18 2 1 39.55 6.49 15.78 o -17 2 1 479.78 650.65 114.95 o -16 2 1 48.54 49.57 18.83 o -15 2 1 6.17 29.41 18.02 o -14 2 1 602.60 565.06 47.82 o -13 2 1 16.81 -5.69 22.41 o -12 2 1 166.81 163.41 23.74 o -11 2 1 272.72 266.49 25.29 o -10 2 1 739.26 692.33 34.95 o -9 2 1 274.85 266.64 22.36 o -8 2 1 6134.10 6277.21 101.20 o -7 2 1 977.33 922.31 30.29 o -6 2 1 46.97 48.42 6.61 o -5 2 1 1514.67 1474.63 33.42 o -4 2 1 2800.67 2647.05 41.93 o -3 2 1 223.67 216.42 11.15 o -2 2 1 2492.09 2562.22 40.16 o -1 2 1 17821.43 18497.77 112.77 o 0 2 1 994.69 1007.16 32.19 o 1 2 1 2254.31 2318.72 42.32 o 2 2 1 21613.75 21860.49 150.36 o 3 2 1 881.40 912.76 37.54 o 4 2 1 4601.78 4879.15 98.92 o 5 2 1 4785.14 4911.20 87.50 o 6 2 1 3871.52 4165.22 88.62 o 7 2 1 901.76 975.02 55.32 o 8 2 1 2750.46 2832.21 74.52 o 9 2 1 1800.03 1803.44 57.16 o 10 2 1 441.64 426.92 34.54 o 11 2 1 154.47 174.81 20.63 o 12 2 1 1.87 6.28 8.84 o 13 2 1 589.60 637.92 48.55 o 14 2 1 907.13 995.21 78.70 o 15 2 1 258.36 236.50 32.49 o 16 2 1 11.17 -11.80 15.56 o 17 2 1 248.01 201.30 67.04 o -17 3 1 595.57 605.07 113.34 o -16 3 1 96.50 88.06 45.78 o -15 3 1 39.75 29.68 13.93 o -14 3 1 200.98 177.38 27.15 o -13 3 1 1249.24 1296.55 66.59 o -12 3 1 489.22 539.46 43.31 o -11 3 1 6.84 3.61 10.46 o -10 3 1 923.11 891.65 41.91 o -9 3 1 2388.34 2346.16 63.61 o -8 3 1 1217.38 1232.52 43.17 o -7 3 1 1790.95 1843.04 40.36 o -6 3 1 4017.88 4017.65 59.77 o -5 3 1 28.79 47.46 6.72 o -4 3 1 18319.08 18909.50 130.84 o -3 3 1 3702.39 3608.11 54.89 o -2 3 1 6639.02 6657.99 86.10 o -1 3 1 1094.64 1297.14 34.62 o 0 3 1 2444.26 2417.58 33.11 o 1 3 1 456.88 393.85 15.09 o 2 3 1 6083.75 6133.92 69.09 o 3 3 1 3690.46 3758.09 135.37 o 4 3 1 2792.08 3257.77 82.16 o 5 3 1 568.94 451.67 53.63 o 6 3 1 813.74 890.37 52.05 o 7 3 1 1134.11 1100.68 55.60 o 8 3 1 1004.29 982.37 38.21 o 9 3 1 266.50 285.50 19.76 o 10 3 1 404.84 397.75 27.02 o 11 3 1 148.84 99.76 14.40 o 12 3 1 1193.90 1294.35 61.56 o 13 3 1 608.60 620.36 45.27 o 14 3 1 918.08 838.68 55.14 o 15 3 1 89.84 63.30 25.83 o 16 3 1 889.52 938.69 94.57 o 17 3 1 179.10 144.66 40.49 o -17 4 1 147.27 145.07 58.19 o -16 4 1 1074.38 1236.53 110.22 o -15 4 1 54.26 114.80 36.61 o -14 4 1 433.62 484.98 39.35 o -13 4 1 1432.93 1431.27 64.78 o -12 4 1 5108.40 5058.96 115.92 o -11 4 1 693.74 670.48 36.11 o -10 4 1 599.55 617.94 32.58 o -9 4 1 361.58 358.02 31.13 o -8 4 1 2949.27 2937.41 68.40 o -7 4 1 37.44 30.66 6.09 o -6 4 1 220.56 230.58 16.23 o -5 4 1 8658.89 9564.60 155.23 o -4 4 1 1508.06 1409.42 38.68 o -3 4 1 1089.69 1161.76 43.50 o -2 4 1 1753.03 1856.07 50.65 o -1 4 1 1180.88 1158.29 31.89 o 0 4 1 2913.89 2642.36 41.00 o 1 4 1 28.53 25.31 5.17 o 2 4 1 7980.04 7908.07 95.46 o 3 4 1 7492.78 8263.94 123.68 o 4 4 1 1505.26 1282.02 112.17 o 5 4 1 1409.40 1229.04 48.71 o 6 4 1 5682.85 5587.49 138.71 o 7 4 1 455.47 444.25 34.01 o 8 4 1 1263.57 1484.11 74.81 o 9 4 1 270.96 287.70 31.11 o 10 4 1 2198.67 2195.23 90.01 o 11 4 1 8.42 5.12 8.51 o 12 4 1 552.01 590.60 33.35 o 13 4 1 191.38 200.69 21.58 o 14 4 1 514.49 505.26 66.89 o 15 4 1 27.86 15.44 18.97 o 16 4 1 49.63 71.92 27.60 o 17 4 1 145.23 300.50 79.94 o -17 5 1 542.86 532.75 108.40 o -16 5 1 42.46 67.88 29.00 o -15 5 1 1432.40 1303.77 111.90 o -14 5 1 5.82 -37.57 40.79 o -13 5 1 3400.84 3465.74 168.59 o -12 5 1 151.30 175.04 40.07 o -11 5 1 4469.43 4286.93 134.41 o -10 5 1 1041.74 1030.72 63.12 o -9 5 1 1385.07 1470.83 71.53 o -8 5 1 3220.58 3015.07 53.00 o -7 5 1 196.23 228.35 26.25 o -6 5 1 159.47 176.41 18.75 o -5 5 1 64.64 42.54 10.60 o -4 5 1 4448.12 4407.10 74.86 o -3 5 1 808.13 892.75 41.25 o -2 5 1 3238.18 3405.57 69.59 o -1 5 1 2508.07 2653.50 53.46 o 0 5 1 2065.03 2045.74 52.80 o 1 5 1 4941.15 4958.65 70.87 o 2 5 1 3090.09 3220.23 75.06 o 3 5 1 4151.00 3786.89 81.00 o 4 5 1 3413.47 3398.41 128.58 o 5 5 1 7660.59 7614.67 312.64 o 6 5 1 1923.72 1998.99 80.64 o 7 5 1 1212.34 1178.35 73.52 o 8 5 1 429.30 427.65 43.13 o 9 5 1 2155.93 2231.77 87.84 o 10 5 1 784.04 689.01 51.85 o 11 5 1 1854.81 1869.47 89.07 o 12 5 1 35.96 38.53 18.41 o 13 5 1 37.18 -4.75 16.43 o 14 5 1 1060.07 1052.06 113.95 o 15 5 1 22.81 6.52 15.31 o 16 5 1 167.30 209.38 53.70 o -16 6 1 232.53 252.38 88.84 o -15 6 1 308.53 245.21 49.76 o -14 6 1 192.22 177.58 41.82 o -13 6 1 1169.04 1253.65 133.83 o -12 6 1 364.30 443.51 60.59 o -11 6 1 419.54 430.69 52.83 o -10 6 1 227.46 200.88 28.88 o -9 6 1 1725.94 1577.65 76.12 o -8 6 1 136.87 136.36 19.22 o -7 6 1 4257.71 4275.29 71.56 o -6 6 1 9.59 11.90 6.07 o -5 6 1 7142.15 7518.26 117.97 o -4 6 1 1036.13 1102.14 65.21 o -3 6 1 9195.87 9320.11 120.08 o -2 6 1 193.78 207.81 17.27 o -1 6 1 4218.91 4473.42 83.95 o 0 6 1 48.44 27.40 6.95 o 1 6 1 6851.79 6686.55 103.85 o 2 6 1 1354.47 1397.00 74.60 o 3 6 1 1665.61 1952.71 62.23 o 4 6 1 1.46 7.21 4.88 o 5 6 1 6467.14 6159.47 230.63 o 6 6 1 69.09 91.78 16.36 o 7 6 1 625.17 610.57 42.00 o 8 6 1 168.32 187.72 29.08 o 9 6 1 2369.60 2207.89 96.72 o 10 6 1 181.89 169.50 26.34 o 11 6 1 1236.19 1249.15 74.09 o 12 6 1 0.21 -13.04 16.50 o 13 6 1 3386.51 3517.55 179.27 o 14 6 1 210.38 150.88 41.11 o 15 6 1 585.77 585.11 79.81 o 16 6 1 12.70 22.67 30.83 o -15 7 1 175.82 167.08 41.96 o -14 7 1 115.55 84.69 56.64 o -13 7 1 1007.35 1090.45 100.58 o -12 7 1 688.79 703.16 78.62 o -11 7 1 679.22 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