#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:07:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181918 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/04/2300476.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2300476 _cell_angle_alpha 90.000 _cell_angle_beta 108.849 _cell_angle_gamma 90.000 _cell_length_a 15.5993 _cell_length_b 16.1284 _cell_length_c 20.4476 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.7669 _cod_data_source_file kk5175Sn2sup19.hkl _cod_data_source_block Sn2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 883.12 _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 153648.22 165063.81 753.63 o 6 0 0 3705.54 3652.43 108.25 o 8 0 0 34970.08 34035.50 409.87 o 10 0 0 18897.00 19599.58 529.81 o 12 0 0 17271.27 16405.51 494.05 o 14 0 0 6876.16 6706.48 315.84 o 16 0 0 10537.03 10250.17 892.97 o 18 0 0 1824.04 1545.04 425.38 o 3 1 0 11179.42 11017.85 162.22 o 5 1 0 51769.98 50582.92 489.88 o 7 1 0 58491.78 54918.01 550.57 o 9 1 0 4198.62 3504.77 108.28 o 11 1 0 105.55 96.09 26.83 o 13 1 0 5825.49 6077.85 196.52 o 15 1 0 6809.57 7921.18 545.11 o 17 1 0 16895.49 18772.89 881.67 o 19 1 0 3307.08 3516.06 415.96 o 2 2 0 20375.12 17942.16 236.42 o 4 2 0 15905.19 15174.31 350.83 o 6 2 0 618.64 662.38 34.94 o 8 2 0 9567.83 8797.11 154.47 o 10 2 0 9145.22 8792.89 133.53 o 12 2 0 2297.96 2032.97 108.39 o 14 2 0 229.79 166.97 54.64 o 16 2 0 297.79 290.11 156.90 o 18 2 0 261.94 647.44 201.61 o 1 3 0 6704.06 6121.65 111.03 o 3 3 0 51.20 79.88 19.26 o 5 3 0 10014.87 9400.05 157.00 o 7 3 0 13175.39 12238.43 187.00 o 9 3 0 59.69 35.98 21.24 o 11 3 0 322.74 302.78 38.41 o 13 3 0 275.56 198.96 48.85 o 15 3 0 4439.52 4845.86 469.78 o 17 3 0 3032.89 3187.82 393.40 o 19 3 0 4.88 263.80 184.56 o 0 4 0 384387.13 365289.09 2531.38 o 2 4 0 92897.56 92049.74 1431.61 o 4 4 0 1257.84 1130.20 55.32 o 6 4 0 300.24 126.18 25.92 o 8 4 0 25902.80 24862.88 394.15 o 10 4 0 23121.63 22484.45 664.60 o 12 4 0 10505.49 10195.06 185.54 o 14 4 0 15177.20 12929.32 1257.05 o 16 4 0 122.77 91.07 136.52 o 18 4 0 2290.47 1887.12 329.90 o 1 5 0 8867.55 10495.52 136.72 o 3 5 0 143.95 151.33 25.72 o 5 5 0 140366.22 148103.06 907.11 o 7 5 0 76431.26 78258.93 430.80 o 9 5 0 7630.63 6939.22 125.54 o 11 5 0 0.05 57.55 24.85 o 13 5 0 11457.45 12133.50 227.25 o 15 5 0 19893.87 21628.36 893.71 o 17 5 0 16408.99 18683.46 903.60 o 0 6 0 291916.59 285878.88 1503.04 o 2 6 0 72335.25 75703.50 545.32 o 4 6 0 16475.17 18243.73 238.76 o 6 6 0 1307.18 1003.83 61.19 o 8 6 0 48758.22 50983.90 524.84 o 10 6 0 22118.53 22720.06 267.17 o 12 6 0 11786.61 11240.95 249.72 o 14 6 0 4464.76 4520.35 234.53 o 16 6 0 16.46 -21.86 248.19 o 18 6 0 93.06 -145.35 185.01 o 1 7 0 171.03 83.26 30.20 o 3 7 0 1870.72 1658.45 74.11 o 5 7 0 4769.34 4528.92 140.06 o 7 7 0 6505.46 5986.53 148.96 o 9 7 0 2123.47 1956.89 93.82 o 11 7 0 186.85 187.68 34.10 o 13 7 0 1442.16 1312.23 96.84 o 15 7 0 4454.88 5066.90 457.20 o 17 7 0 1651.31 1563.98 302.89 o 0 8 0 18094.16 17226.76 304.48 o 2 8 0 2300.35 1878.30 77.19 o 4 8 0 333.72 295.43 40.32 o 6 8 0 83.77 75.45 31.12 o 8 8 0 2187.73 2090.52 110.78 o 10 8 0 1457.29 1354.58 88.64 o 12 8 0 2025.46 1826.49 115.06 o 14 8 0 836.96 721.76 183.17 o 16 8 0 31.02 -22.30 264.29 o 1 9 0 194.35 158.33 47.45 o 3 9 0 1468.10 1087.27 65.14 o 5 9 0 42335.99 44491.78 571.01 o 7 9 0 33572.50 33124.92 518.08 o 9 9 0 3747.81 3471.11 129.09 o 11 9 0 81.40 26.51 29.08 o 13 9 0 5840.95 6149.10 237.73 o 15 9 0 10087.19 11912.40 911.17 o 17 9 0 8614.22 7386.19 882.89 o 0 10 0 280276.22 289402.84 2255.15 o 2 10 0 77974.62 81494.91 578.46 o 4 10 0 622.90 885.19 66.65 o 6 10 0 5457.93 5655.97 292.41 o 8 10 0 31440.81 32557.22 642.19 o 10 10 0 19366.61 21035.25 368.01 o 12 10 0 6655.40 7048.51 238.70 o 14 10 0 10368.03 10462.89 336.05 o 16 10 0 705.83 606.25 147.81 o 1 11 0 58.91 42.09 39.71 o 3 11 0 19776.28 20198.29 385.90 o 5 11 0 20491.82 21315.55 465.18 o 7 11 0 23862.22 24781.02 727.25 o 9 11 0 6042.07 6128.25 212.48 o 11 11 0 395.59 342.04 51.08 o 13 11 0 415.52 338.61 77.70 o 15 11 0 15763.00 15311.85 737.23 o 0 12 0 13806.33 13330.77 408.20 o 2 12 0 10586.95 10551.40 295.01 o 4 12 0 2502.14 2320.21 142.86 o 6 12 0 257.13 259.66 81.45 o 8 12 0 6744.23 6722.20 256.97 o 10 12 0 3699.88 3385.80 181.31 o 12 12 0 484.29 529.56 90.70 o 14 12 0 1410.49 1199.54 135.53 o 1 13 0 2.25 -2.12 57.11 o 3 13 0 79.89 -28.11 63.16 o 5 13 0 1330.57 1212.25 135.54 o 7 13 0 5573.25 5798.73 320.93 o 9 13 0 708.76 491.38 86.85 o 11 13 0 183.26 152.79 66.46 o 13 13 0 733.69 729.61 118.35 o 15 13 0 507.71 888.67 198.36 o 0 14 0 107079.34 111004.33 3076.14 o 2 14 0 6212.00 6204.17 257.18 o 4 14 0 1548.27 1498.89 155.34 o 6 14 0 504.47 354.16 101.94 o 8 14 0 13348.77 13895.00 535.65 o 10 14 0 11344.15 10881.29 365.16 o 12 14 0 6677.20 6459.33 253.78 o 14 14 0 1452.02 1452.51 244.91 o 1 15 0 22697.15 23832.29 517.71 o 3 15 0 15049.27 15664.90 453.62 o 5 15 0 7941.09 8700.14 371.43 o 7 15 0 19084.49 20008.96 564.83 o 9 15 0 8453.09 8897.01 377.24 o 11 15 0 212.56 63.35 61.72 o 13 15 0 5726.03 6108.40 455.35 o 0 16 0 78457.57 76627.81 2165.97 o 2 16 0 33059.25 34003.46 696.96 o 4 16 0 274.69 109.99 71.49 o 6 16 0 3905.81 4468.86 316.94 o 8 16 0 11994.86 12462.79 421.40 o 10 16 0 7105.85 7239.70 320.78 o 12 16 0 3910.53 4434.09 361.71 o 1 17 0 465.05 264.59 93.82 o 3 17 0 467.75 381.43 99.67 o 5 17 0 5751.77 5400.13 326.43 o 7 17 0 2900.14 3153.10 254.75 o 9 17 0 384.32 479.16 98.60 o 11 17 0 7.51 -81.36 81.36 o 0 18 0 1060.71 798.44 220.51 o 2 18 0 1081.62 817.04 151.47 o 4 18 0 77.75 -6.41 63.41 o 6 18 0 214.92 75.33 122.48 o 8 18 0 980.92 946.44 136.72 o 1 19 0 182.55 256.65 102.66 o 3 19 0 1883.95 1665.95 185.14 o 5 19 0 9962.56 10580.34 503.17 o 7 19 0 6324.44 5703.93 334.14 o 0 20 0 29761.27 30941.47 1305.78 o 2 20 0 17542.01 18574.29 591.34 o 4 20 0 6339.86 6830.96 341.25 o 1 21 0 3.63 -94.35 94.35 o -19 1 1 705.64 964.37 252.44 o -17 1 1 3661.95 3573.32 396.80 o -15 1 1 4717.58 4575.31 424.97 o -13 1 1 1221.90 1018.25 75.48 o -11 1 1 3617.20 3373.30 113.11 o -9 1 1 6229.20 5242.15 121.85 o -7 1 1 34638.45 30441.40 441.93 o -5 1 1 68631.17 63903.92 798.57 o -3 1 1 117.74 180.47 16.48 o 3 1 1 18012.16 16418.80 226.03 o 5 1 1 143.74 72.05 15.91 o 7 1 1 2984.62 2437.70 78.15 o 9 1 1 1741.74 1685.83 58.90 o 11 1 1 5.33 5.87 26.68 o 13 1 1 7415.78 7285.57 235.32 o 15 1 1 8039.11 8664.03 572.82 o 17 1 1 7743.79 8308.54 595.93 o -18 2 1 2565.79 2858.43 362.12 o -16 2 1 8038.80 9056.08 1006.71 o -14 2 1 36147.71 35813.61 568.04 o -12 2 1 14378.20 14199.05 247.16 o -10 2 1 19524.38 20044.75 220.71 o -8 2 1 11096.63 11697.91 160.91 o -6 2 1 32321.60 34894.43 380.60 o -4 2 1 108259.01 112346.48 415.51 o -2 2 1 219288.22 220075.08 783.88 o 2 2 1 89984.50 94184.27 782.69 o 4 2 1 9167.47 10239.14 142.64 o 6 2 1 21370.53 20670.26 239.09 o 8 2 1 65917.30 68394.38 359.50 o 10 2 1 66996.14 67648.87 871.77 o 12 2 1 19139.67 19469.63 522.88 o 14 2 1 64.82 52.03 75.99 o 16 2 1 14843.97 16104.89 800.08 o 18 2 1 2147.69 2342.06 343.13 o -19 3 1 4688.61 5331.90 527.24 o -17 3 1 5068.14 6118.01 519.15 o -15 3 1 28925.65 32568.26 1068.95 o -13 3 1 1168.74 1335.64 84.86 o -11 3 1 2653.47 2767.67 86.52 o -9 3 1 52879.45 54964.89 436.37 o -7 3 1 168397.88 172818.28 773.46 o -5 3 1 23979.74 23064.32 184.53 o -3 3 1 760.30 1093.40 66.94 o -1 3 1 43857.58 47632.89 440.33 o 1 3 1 4650.27 5843.43 101.81 o 3 3 1 27809.08 28378.78 402.03 o 5 3 1 19589.31 19131.56 209.83 o 7 3 1 20315.46 20423.19 160.02 o 9 3 1 7549.81 8112.55 139.31 o 11 3 1 5838.43 6387.11 176.75 o 13 3 1 6010.73 6630.24 266.33 o 15 3 1 49066.95 55019.22 1458.78 o 17 3 1 16282.49 19515.49 927.57 o -18 4 1 32.88 -202.15 202.15 o -16 4 1 1895.75 1782.61 285.68 o -14 4 1 21224.88 21382.38 623.25 o -12 4 1 15198.67 14476.42 220.14 o -10 4 1 3427.48 3349.99 114.46 o -8 4 1 3190.30 3696.87 96.52 o -6 4 1 5316.62 5718.69 112.40 o -4 4 1 459.64 715.48 45.57 o -2 4 1 77052.66 71256.30 1312.17 o 0 4 1 157747.36 147737.39 1126.23 o 2 4 1 14726.90 15030.23 263.30 o 4 4 1 1744.94 1734.20 92.34 o 6 4 1 9382.90 8562.65 158.73 o 8 4 1 46788.94 45325.37 405.27 o 10 4 1 19924.09 18833.55 320.17 o 12 4 1 457.89 532.69 65.50 o 14 4 1 1025.32 1002.92 214.80 o 16 4 1 347.93 457.00 205.46 o 18 4 1 5426.33 5634.45 538.41 o -17 5 1 560.44 198.07 139.81 o -15 5 1 217.74 107.10 143.28 o -13 5 1 664.02 721.92 104.53 o -11 5 1 219.55 203.08 42.72 o -9 5 1 294.33 354.08 38.49 o -7 5 1 410.59 404.42 32.40 o -5 5 1 270.41 221.23 36.87 o -3 5 1 194.41 178.61 26.95 o -1 5 1 1.23 -3.31 16.45 o 1 5 1 384.60 442.53 38.04 o 3 5 1 313.90 368.14 40.90 o 5 5 1 60.55 55.87 27.15 o 7 5 1 257.99 265.25 37.26 o 9 5 1 43.10 56.64 20.81 o 11 5 1 75.19 83.32 33.69 o 13 5 1 130.54 116.65 58.61 o 15 5 1 60.84 -147.84 147.84 o 17 5 1 230.55 133.20 145.54 o -18 6 1 739.56 960.19 244.13 o -16 6 1 3196.19 3240.96 410.88 o -14 6 1 5580.24 5524.97 288.61 o -12 6 1 8767.77 8544.48 230.13 o -10 6 1 5162.22 5084.49 141.15 o -8 6 1 373.25 277.13 36.92 o -6 6 1 2221.81 2150.93 78.10 o -4 6 1 8871.23 8235.94 169.27 o -2 6 1 29635.03 28836.93 436.57 o 0 6 1 86734.25 79745.27 635.96 o 2 6 1 16234.79 16372.28 206.05 o 4 6 1 852.84 753.39 50.45 o 6 6 1 7616.83 6668.16 195.03 o 8 6 1 39639.04 38303.10 684.04 o 10 6 1 12007.23 11056.41 176.49 o 12 6 1 1296.31 1142.52 68.27 o 14 6 1 12.60 35.30 67.02 o 16 6 1 133.42 102.69 142.02 o 18 6 1 885.29 875.99 245.58 o -17 7 1 10645.34 12890.15 769.21 o -15 7 1 9945.27 10450.13 646.19 o -13 7 1 664.46 739.52 50.91 o -11 7 1 1903.07 2044.96 122.16 o -9 7 1 21725.99 20993.40 348.60 o -7 7 1 106249.66 111290.05 1098.66 o -5 7 1 42494.96 42929.54 417.03 o -3 7 1 291.31 231.59 32.22 o -1 7 1 166.97 299.88 31.26 o 1 7 1 61657.95 63003.79 447.75 o 3 7 1 59772.77 65588.95 470.39 o 5 7 1 82.31 324.36 48.32 o 7 7 1 14902.53 14941.37 210.03 o 9 7 1 4260.61 4736.05 156.45 o 11 7 1 1678.05 1473.88 71.00 o 13 7 1 8083.99 8682.44 302.32 o 15 7 1 23536.67 26158.19 1020.76 o 17 7 1 17812.60 19737.17 1053.36 o -18 8 1 200.16 660.31 223.59 o -16 8 1 13572.24 14353.33 795.35 o -14 8 1 31454.47 33938.38 774.28 o -12 8 1 17772.70 18644.71 394.46 o -10 8 1 4803.53 4561.99 136.38 o -8 8 1 830.98 657.65 64.83 o -6 8 1 3640.16 3917.30 118.92 o -4 8 1 17330.45 18098.16 262.10 o -2 8 1 103114.44 110134.13 664.41 o 0 8 1 240567.05 257151.95 1155.86 o 2 8 1 10089.79 9248.36 151.00 o 4 8 1 5887.25 6925.75 195.06 o 6 8 1 3711.69 2965.72 88.86 o 8 8 1 45438.18 45314.77 593.40 o 10 8 1 42755.37 45451.64 496.48 o 12 8 1 15844.94 17665.10 327.62 o 14 8 1 3.48 82.18 80.52 o 16 8 1 3635.41 3740.48 426.03 o -17 9 1 2727.54 2881.84 412.88 o -15 9 1 952.95 1039.62 139.54 o -13 9 1 1757.92 1681.10 114.98 o -11 9 1 490.66 416.55 60.96 o -9 9 1 9702.92 9134.26 191.93 o -7 9 1 30964.21 29231.94 430.13 o -5 9 1 29540.98 29462.50 364.91 o -3 9 1 57.05 18.07 27.38 o -1 9 1 4859.04 4549.87 133.18 o 1 9 1 5623.09 4983.82 129.57 o 3 9 1 6435.71 5873.62 153.90 o 5 9 1 9584.97 10085.30 240.46 o 7 9 1 2613.93 2479.65 139.97 o 9 9 1 81.33 26.45 36.68 o 11 9 1 11.67 17.55 28.76 o 13 9 1 3153.90 3161.37 182.63 o 15 9 1 7859.25 6678.46 428.81 o 17 9 1 8369.53 8747.03 664.97 o -16 10 1 64.17 104.28 163.43 o -14 10 1 9.85 52.73 55.95 o -12 10 1 503.38 361.82 81.45 o -10 10 1 42.49 -16.66 47.93 o -8 10 1 235.30 170.65 45.76 o -6 10 1 80.45 72.78 55.62 o -4 10 1 51.08 -4.96 29.92 o -2 10 1 1204.82 1067.13 80.84 o 0 10 1 1091.54 1144.31 75.25 o 2 10 1 136.24 166.25 27.79 o 4 10 1 4.96 -34.40 34.40 o 6 10 1 28.82 7.04 55.28 o 8 10 1 263.50 215.96 54.64 o 10 10 1 196.48 116.67 40.48 o 12 10 1 112.01 -39.26 50.60 o 14 10 1 2.14 -55.17 72.33 o 16 10 1 38.61 147.24 150.76 o -15 11 1 7671.76 7211.84 486.70 o -13 11 1 19.65 39.51 65.55 o -11 11 1 857.34 938.16 94.97 o -9 11 1 6770.58 6608.03 206.39 o -7 11 1 15742.83 15107.45 385.50 o -5 11 1 6830.96 6191.67 225.38 o -3 11 1 6797.86 6554.13 189.55 o -1 11 1 2726.73 2515.91 112.43 o 1 11 1 7147.51 6679.86 163.28 o 3 11 1 14536.88 14291.67 317.38 o 5 11 1 4033.21 3962.13 195.76 o 7 11 1 1785.08 1480.76 242.37 o 9 11 1 70.26 79.31 44.87 o 11 11 1 2054.86 1898.93 120.02 o 13 11 1 15.49 -63.40 63.40 o 15 11 1 8291.02 8100.73 363.51 o -16 12 1 2376.57 2516.42 367.18 o -14 12 1 26849.25 27494.59 650.66 o -12 12 1 11358.33 12172.85 430.91 o -10 12 1 7444.00 7767.78 326.51 o -8 12 1 1241.27 1388.16 108.67 o -6 12 1 5164.36 5288.73 232.10 o -4 12 1 11175.56 11398.39 282.47 o -2 12 1 74461.47 78368.88 684.78 o 0 12 1 36340.08 37883.07 517.03 o 2 12 1 30705.35 31655.52 500.78 o 4 12 1 628.65 537.30 80.86 o 6 12 1 12539.50 12600.81 419.13 o 8 12 1 33261.95 34837.93 1122.94 o 10 12 1 33366.27 34253.04 685.99 o 12 12 1 6681.08 6988.64 275.80 o 14 12 1 686.23 621.64 120.73 o -15 13 1 7498.76 8201.35 496.65 o -13 13 1 3232.03 2914.36 315.67 o -11 13 1 436.64 243.23 78.11 o -9 13 1 26044.29 25647.95 601.23 o -7 13 1 89527.93 93047.29 1280.97 o -5 13 1 27234.43 28192.74 505.24 o -3 13 1 11828.94 11622.48 305.10 o -1 13 1 6326.66 6704.01 253.02 o 1 13 1 49.99 174.36 70.15 o 3 13 1 9384.92 10546.91 371.58 o 5 13 1 23665.47 25295.32 645.39 o 7 13 1 11425.91 12328.37 460.29 o 9 13 1 1948.88 1796.01 131.59 o 11 13 1 392.05 313.41 70.39 o 13 13 1 17092.71 16733.25 503.98 o -14 14 1 10510.48 10207.99 410.37 o -12 14 1 13066.65 12743.97 360.15 o -10 14 1 1900.22 1614.08 192.43 o -8 14 1 390.92 531.62 90.69 o -6 14 1 3125.37 3085.86 178.73 o -4 14 1 3745.51 3625.01 202.50 o -2 14 1 9554.81 9906.29 323.58 o 0 14 1 44589.72 45231.23 684.96 o 2 14 1 3313.95 3087.64 216.70 o 4 14 1 239.02 174.03 72.04 o 6 14 1 722.87 704.83 119.16 o 8 14 1 20542.88 20999.53 674.27 o 10 14 1 14360.33 14093.94 406.09 o 12 14 1 4207.04 4010.66 259.46 o 14 14 1 232.38 183.31 198.52 o -13 15 1 168.22 68.08 107.04 o -11 15 1 4.65 -114.62 114.62 o -9 15 1 2.08 -26.30 56.39 o -7 15 1 12.77 -55.83 117.51 o -5 15 1 458.92 511.35 89.60 o -3 15 1 454.71 391.50 83.79 o -1 15 1 1007.16 926.46 116.70 o 1 15 1 84.16 -33.59 73.96 o 3 15 1 15.56 -46.71 75.26 o 5 15 1 54.71 67.92 64.72 o 7 15 1 5.63 62.61 70.41 o 9 15 1 220.62 197.37 74.88 o 11 15 1 99.95 -4.96 64.00 o 13 15 1 0.71 -25.01 124.24 o -12 16 1 2806.27 2711.82 194.58 o -10 16 1 600.20 577.04 113.81 o -8 16 1 647.25 721.03 129.23 o -6 16 1 76.26 -57.73 78.82 o -4 16 1 3233.40 3312.69 208.75 o -2 16 1 16087.71 14842.91 524.35 o 0 16 1 10581.72 9878.91 384.46 o 2 16 1 3316.75 3236.31 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