#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012620.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_2012620_Fobs loop_ _publ_author_name 'Hoch, Constantin' 'Wendorff, Marco' 'R\"ohr, Caroline' _publ_section_title ; Tetrapotassium nonastannide, K~4~Sn~9~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i45 _journal_page_last i46 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.261 _cell_angle_gamma 90.000 _cell_length_a 14.2382 _cell_length_b 8.3554 _cell_length_c 16.4872 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file br1356Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'E K4Sn9 aus KSn2-Probe, 29.12.2001, RT-Messung' _shelx_refln_list_code 4 _shelx_f_calc_maximum 724.42 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1888.93 3.47 14.58 o 2 0 0 235214.23 229225.20 3396.78 o 3 0 0 1372.93 1650.09 166.91 o 4 0 0 205740.52 217142.69 2233.13 o 6 0 0 16721.34 17049.32 519.06 o 7 0 0 20923.60 19701.40 596.80 o 8 0 0 1443.94 1379.03 289.07 o 9 0 0 70783.71 69869.84 1710.54 o 10 0 0 1057.93 802.10 425.36 o 11 0 0 16881.76 16601.26 714.24 o 12 0 0 21942.66 20576.00 1759.16 o 13 0 0 622.73 290.55 342.97 o 14 0 0 11477.93 11085.49 1643.70 o 15 0 0 2952.12 2755.75 917.56 o 16 0 0 11779.08 11339.57 690.33 o 17 0 0 2546.70 2517.71 480.32 o 18 0 0 202.57 -139.76 522.58 o 1 1 0 85166.70 91067.12 762.60 o 2 1 0 125.83 312.00 64.01 o 3 1 0 45567.59 46074.66 774.39 o 4 1 0 43261.28 44300.17 411.82 o 5 1 0 318.72 484.91 79.14 o 6 1 0 245040.08 243832.38 2645.18 o 7 1 0 4323.80 4971.67 272.08 o 8 1 0 699.33 1756.94 544.02 o 9 1 0 241.51 321.28 206.98 o 10 1 0 105004.90 103801.80 1874.30 o 11 1 0 20859.20 21180.33 540.52 o 12 1 0 2075.19 2174.68 299.02 o 13 1 0 5993.93 6211.96 385.53 o 14 1 0 1295.89 1191.63 272.20 o 15 1 0 398.55 301.26 255.64 o 16 1 0 1072.36 965.01 262.85 o 17 1 0 1543.35 1201.79 324.70 o 18 1 0 2656.49 3083.06 541.19 o 0 2 0 4241.23 5067.83 255.21 o 1 2 0 610.05 959.13 118.10 o 2 2 0 17593.19 17848.41 401.05 o 3 2 0 64292.47 65926.61 536.94 o 4 2 0 54476.77 55713.31 549.04 o 5 2 0 5509.59 5730.12 218.17 o 6 2 0 2603.96 3007.46 233.61 o 7 2 0 56730.82 58028.57 496.22 o 8 2 0 8268.33 7844.50 263.20 o 9 2 0 614.46 883.07 231.39 o 10 2 0 252.22 405.74 226.67 o 11 2 0 8216.62 7969.36 401.13 o 12 2 0 750.16 717.95 243.88 o 13 2 0 2607.98 2540.99 300.65 o 14 2 0 8475.53 8700.13 432.31 o 15 2 0 1830.34 1744.91 296.47 o 16 2 0 375.82 220.90 285.08 o 17 2 0 18.34 -188.65 254.13 o 18 2 0 434.71 522.69 378.04 o 1 3 0 125712.87 132406.64 1756.12 o 2 3 0 13760.68 14558.52 349.40 o 3 3 0 210799.08 220540.73 4700.20 o 4 3 0 207703.70 210702.42 5177.21 o 5 3 0 51714.98 52154.71 1201.62 o 6 3 0 5389.53 5387.23 276.17 o 7 3 0 1636.31 1728.82 188.46 o 8 3 0 35771.62 36035.85 448.04 o 9 3 0 10571.34 11155.09 392.11 o 10 3 0 369.69 513.72 220.19 o 11 3 0 4449.15 4733.58 335.67 o 12 3 0 4881.51 5246.44 345.63 o 13 3 0 13957.77 13799.26 549.05 o 14 3 0 1095.83 1228.80 262.83 o 15 3 0 7260.50 8074.91 517.84 o 16 3 0 1814.57 1728.56 353.81 o 17 3 0 210.92 193.61 283.34 o 18 3 0 3222.81 3378.09 512.98 o 0 4 0 50627.92 56481.36 960.09 o 1 4 0 110.95 374.46 446.63 o 2 4 0 82780.84 89589.63 899.55 o 3 4 0 2756.85 3198.53 261.34 o 4 4 0 4372.99 4772.71 534.73 o 5 4 0 18283.31 18539.33 483.01 o 6 4 0 13312.64 13818.71 1023.90 o 7 4 0 80410.62 82388.14 847.37 o 8 4 0 7.40 85.73 173.29 o 9 4 0 2291.26 2463.48 251.40 o 10 4 0 7838.85 8633.42 374.26 o 11 4 0 9496.29 9728.52 398.92 o 12 4 0 3430.60 3439.28 317.90 o 13 4 0 2125.19 1777.38 315.75 o 14 4 0 14233.09 15641.98 755.03 o 15 4 0 0.78 -114.36 253.43 o 16 4 0 1154.46 984.15 326.64 o 17 4 0 197.55 -234.56 285.52 o 1 5 0 39831.01 40743.05 1093.78 o 2 5 0 115.29 -0.30 169.31 o 3 5 0 6973.94 7092.13 275.34 o 4 5 0 57407.13 59607.57 852.12 o 5 5 0 2535.26 3136.74 318.96 o 6 5 0 4392.10 4944.03 365.19 o 7 5 0 631.80 783.69 266.85 o 8 5 0 6932.64 6904.45 345.12 o 9 5 0 665.36 624.43 203.78 o 10 5 0 359.29 459.66 204.78 o 11 5 0 18289.87 19270.37 560.58 o 12 5 0 1261.32 1337.11 266.15 o 13 5 0 422.21 413.32 335.77 o 14 5 0 0.55 -112.04 304.93 o 15 5 0 1656.91 2136.56 431.55 o 16 5 0 8.38 -43.23 299.30 o 0 6 0 105332.52 106637.05 1622.43 o 1 6 0 14374.14 15201.21 489.32 o 2 6 0 5064.28 5167.48 353.24 o 3 6 0 2113.74 2256.92 287.59 o 4 6 0 62.60 318.61 306.86 o 5 6 0 61900.09 62125.61 1443.18 o 6 6 0 1147.74 1208.27 287.74 o 7 6 0 5606.97 5670.19 396.34 o 8 6 0 620.97 604.67 198.91 o 9 6 0 7023.29 6897.96 354.65 o 10 6 0 17869.58 18423.92 533.11 o 11 6 0 404.62 332.27 216.46 o 12 6 0 11550.79 12548.16 659.03 o 13 6 0 565.98 704.88 565.12 o 14 6 0 1904.83 1853.34 607.65 o 15 6 0 182.64 133.68 473.97 o 1 7 0 30295.90 30877.85 706.73 o 2 7 0 249.49 22.59 223.38 o 3 7 0 1160.67 1147.26 262.68 o 4 7 0 2980.02 3222.17 334.34 o 5 7 0 17251.37 16798.85 548.79 o 6 7 0 8211.88 8255.26 433.69 o 7 7 0 2425.41 2410.14 345.95 o 8 7 0 7280.82 7664.79 469.26 o 9 7 0 2235.22 2307.74 360.72 o 10 7 0 2952.24 2680.13 381.75 o 11 7 0 16907.11 17536.87 1105.93 o 12 7 0 7.63 267.37 516.51 o 13 7 0 862.16 1051.24 571.19 o 14 7 0 1028.33 753.49 552.96 o 0 8 0 57.35 85.07 315.98 o 1 8 0 17.11 -125.68 216.70 o 2 8 0 347.56 151.32 236.42 o 3 8 0 27099.20 27652.20 721.24 o 4 8 0 1942.23 1821.21 361.55 o 5 8 0 35131.66 34544.19 814.16 o 6 8 0 303.11 312.33 242.69 o 7 8 0 2.59 -60.56 230.96 o 8 8 0 3337.04 3347.04 362.98 o 9 8 0 11331.80 12047.69 600.33 o 10 8 0 19.78 297.75 486.12 o 11 8 0 1478.83 1002.63 565.12 o 12 8 0 1388.99 1008.70 577.27 o 1 9 0 3954.12 4477.55 425.12 o 2 9 0 2878.76 3022.35 371.20 o 3 9 0 11546.91 11639.63 547.52 o 4 9 0 6452.16 7015.97 459.89 o 5 9 0 569.02 813.90 278.77 o 6 9 0 295.45 211.98 239.13 o 7 9 0 727.50 420.67 255.59 o 8 9 0 10047.87 10324.60 554.85 o 9 9 0 357.99 449.66 510.43 o 0 10 0 652.03 625.88 388.90 o 1 10 0 167.71 22.16 242.05 o 2 10 0 1184.36 1407.20 314.04 o 3 10 0 113.02 33.76 246.74 o 4 10 0 762.08 396.84 269.51 o 5 10 0 381.64 134.16 263.01 o 6 10 0 226.65 157.47 258.37 o 7 10 0 2407.22 2819.51 498.28 o 1 11 0 14930.44 15537.69 960.09 o -18 1 1 6785.65 7277.20 534.60 o -17 1 1 5.48 -1.51 226.52 o -16 1 1 61.39 -58.10 228.04 o -15 1 1 26.63 -15.51 230.90 o -14 1 1 4399.02 4710.16 365.23 o -13 1 1 5354.05 6314.76 399.66 o -12 1 1 403.25 262.63 246.76 o -11 1 1 21274.72 20758.17 542.63 o -10 1 1 12524.24 13574.10 600.17 o -9 1 1 3489.86 4121.90 297.76 o -8 1 1 1738.42 1961.03 223.70 o -7 1 1 16016.77 16022.41 390.77 o -6 1 1 2965.05 3375.49 228.91 o -5 1 1 49067.15 49196.12 912.88 o -4 1 1 92190.37 93092.85 1140.19 o -3 1 1 9141.83 9358.37 264.88 o -2 1 1 8237.83 8374.33 170.15 o -1 1 1 54449.17 56347.41 444.64 o 0 1 1 89261.22 87840.93 1078.59 o 1 1 1 15029.09 15150.30 248.65 o 2 1 1 1990.55 2190.71 86.54 o 3 1 1 18.84 157.39 71.27 o 4 1 1 142108.14 142152.41 1365.09 o 5 1 1 67010.39 65136.86 857.37 o 6 1 1 87650.45 85692.52 957.92 o 7 1 1 9150.88 8795.59 201.47 o 8 1 1 32633.16 31374.91 363.69 o 9 1 1 21124.72 20543.53 479.45 o 10 1 1 117.50 127.71 223.83 o 11 1 1 20798.98 20942.92 538.37 o 12 1 1 747.81 692.78 258.53 o 13 1 1 1708.05 1588.60 274.02 o 14 1 1 1475.08 1414.38 260.43 o 15 1 1 1009.01 827.52 259.51 o 16 1 1 774.99 665.85 308.52 o 17 1 1 3873.79 4331.69 572.64 o 18 1 1 64.20 71.60 366.45 o -18 2 1 154.47 -42.54 326.55 o -17 2 1 33.24 -61.21 272.46 o -16 2 1 1664.43 1189.12 270.76 o -15 2 1 1174.23 1077.19 278.35 o -14 2 1 10281.69 10362.70 457.02 o -13 2 1 3877.83 4244.33 346.97 o -12 2 1 345.04 585.61 240.75 o -11 2 1 4251.81 4722.66 346.66 o -10 2 1 87814.86 88349.91 1450.68 o -9 2 1 8690.66 8928.68 387.80 o -8 2 1 33344.22 33943.13 379.95 o -7 2 1 114430.79 114871.04 1617.32 o -6 2 1 25888.76 26399.59 420.99 o -5 2 1 167294.30 171391.50 1175.27 o -4 2 1 10806.84 10918.23 249.33 o -3 2 1 42259.83 43946.16 543.01 o -2 2 1 41480.63 44350.98 1324.68 o -1 2 1 4624.94 5055.43 205.72 o 0 2 1 16563.05 17822.78 648.74 o 1 2 1 29899.60 31601.88 476.43 o 2 2 1 145775.06 145861.64 1748.17 o 3 2 1 6958.10 7162.26 201.84 o 4 2 1 173529.42 176274.08 1196.32 o 5 2 1 110291.31 112254.70 752.30 o 6 2 1 40021.56 39977.69 351.07 o 7 2 1 13160.99 13168.75 230.04 o 8 2 1 2377.83 2688.48 154.57 o 9 2 1 42489.11 43413.91 634.38 o 10 2 1 18221.71 18564.17 489.42 o 11 2 1 3645.11 4102.29 333.77 o 12 2 1 2413.27 2448.45 293.56 o 13 2 1 1661.02 1559.16 269.11 o 14 2 1 1812.61 1882.84 290.57 o 15 2 1 4428.13 4931.26 454.70 o 16 2 1 3061.37 3173.95 399.24 o 17 2 1 2569.05 2188.07 362.03 o 18 2 1 1062.00 625.88 577.27 o -18 3 1 1994.95 2094.48 472.64 o -17 3 1 107.38 -207.76 271.75 o -16 3 1 1171.57 1014.70 328.09 o -15 3 1 2495.30 2315.60 300.89 o -14 3 1 4.89 86.76 219.17 o -13 3 1 1596.32 1744.03 281.77 o -12 3 1 471.69 513.16 232.76 o -11 3 1 2824.00 3163.68 300.22 o -10 3 1 19699.78 19721.15 494.09 o -9 3 1 3837.20 4187.84 290.99 o -8 3 1 29903.67 30086.17 513.31 o -7 3 1 1269.32 1428.69 192.05 o -6 3 1 12075.01 12228.39 385.84 o -5 3 1 35087.63 37702.78 511.28 o -4 3 1 21105.50 22465.88 470.06 o -3 3 1 26846.41 26776.12 460.86 o -2 3 1 9153.57 9471.64 306.12 o -1 3 1 127634.27 126008.96 2992.69 o 0 3 1 37798.15 41334.89 513.45 o 1 3 1 218415.14 229275.23 1369.68 o 2 3 1 3926.43 4169.85 379.78 o 3 3 1 1007.81 1109.37 157.68 o 4 3 1 241.04 370.69 131.83 o 5 3 1 701.94 858.43 157.33 o 6 3 1 2601.83 3126.39 241.07 o 7 3 1 622.35 687.03 129.90 o 8 3 1 6343.07 6467.70 248.36 o 9 3 1 12878.93 13273.59 401.45 o 10 3 1 10730.23 11459.24 411.49 o 11 3 1 18292.25 18422.89 676.22 o 12 3 1 266.53 158.89 203.68 o 13 3 1 998.73 904.11 241.80 o 14 3 1 114.14 229.20 274.79 o 15 3 1 8450.23 9463.59 540.82 o 16 3 1 6.01 -162.88 276.60 o 17 3 1 56.23 -174.91 264.23 o -17 4 1 45.50 27.34 322.26 o -16 4 1 189.76 163.15 299.56 o -15 4 1 2331.93 2263.03 345.57 o -14 4 1 7150.39 6976.20 412.00 o -13 4 1 165.91 241.61 218.75 o -12 4 1 990.25 1088.18 256.30 o -11 4 1 1728.13 1777.53 264.14 o -10 4 1 3502.01 4007.36 301.25 o -9 4 1 32299.06 31860.42 852.47 o -8 4 1 16626.54 16750.06 457.17 o -7 4 1 61774.81 61633.14 740.10 o -6 4 1 281.91 292.56 159.03 o -5 4 1 9337.14 10234.49 868.94 o -4 4 1 75600.05 75846.45 879.38 o -3 4 1 15071.75 15631.57 829.45 o -2 4 1 1850.84 2453.39 237.98 o -1 4 1 7906.68 8390.97 314.04 o 0 4 1 145912.48 154705.02 1183.75 o 1 4 1 11086.58 11859.95 365.10 o 2 4 1 174341.13 181984.20 1710.54 o 3 4 1 5.42 -83.11 141.41 o 4 4 1 9732.05 9832.91 353.24 o 5 4 1 45333.16 45876.53 691.85 o 6 4 1 347.87 455.62 196.87 o 7 4 1 25114.37 27277.75 680.37 o 8 4 1 1710.63 1773.25 174.32 o 9 4 1 69.67 104.38 182.93 o 10 4 1 5879.84 6404.34 346.52 o 11 4 1 2511.98 2505.53 276.32 o 12 4 1 7.27 1.09 196.75 o 13 4 1 1545.19 1667.40 347.96 o 14 4 1 24480.02 26170.82 774.99 o 15 4 1 27.13 44.50 259.52 o 16 4 1 8814.92 9041.75 536.34 o 17 4 1 1395.00 1006.15 367.35 o -16 5 1 734.53 589.42 486.12 o -15 5 1 2980.17 2983.58 710.95 o -14 5 1 2891.16 2921.29 351.47 o -13 5 1 14528.84 14477.57 808.45 o -12 5 1 10.09 -11.95 207.14 o -11 5 1 17.11 -0.03 210.42 o -10 5 1 33154.68 33476.26 673.85 o -9 5 1 8661.22 9045.01 430.41 o -8 5 1 9618.03 9171.44 384.11 o -7 5 1 16078.52 15849.67 436.29 o -6 5 1 6057.41 5809.16 674.49 o -5 5 1 31756.79 32271.36 1412.79 o -4 5 1 6175.93 6548.86 386.89 o -3 5 1 5380.56 5291.18 329.95 o -2 5 1 2941.97 3086.14 265.72 o -1 5 1 2789.66 3150.41 264.74 o 0 5 1 2211.54 2515.58 247.04 o 1 5 1 12418.98 12177.61 393.14 o 2 5 1 603.22 692.19 192.65 o 3 5 1 1907.84 2392.21 248.20 o 4 5 1 65449.05 65947.52 1652.82 o 5 5 1 1122.19 1260.77 263.80 o 6 5 1 120559.93 122113.79 1290.31 o 7 5 1 1309.03 1412.41 269.51 o 8 5 1 3848.43 3993.50 297.64 o 9 5 1 13349.72 13612.85 430.39 o 10 5 1 8675.42 8675.18 388.41 o 11 5 1 14313.98 14752.90 499.53 o 12 5 1 7.57 -194.45 290.35 o 13 5 1 1660.72 1553.89 334.93 o 14 5 1 553.02 441.77 290.70 o 15 5 1 399.65 382.29 273.66 o 16 5 1 838.92 662.34 352.33 o -15 6 1 526.11 334.21 565.12 o -14 6 1 608.76 765.64 552.96 o -13 6 1 447.61 359.49 331.17 o -12 6 1 2441.26 2360.50 382.14 o -11 6 1 7.14 -171.40 225.35 o -10 6 1 3998.42 3728.02 516.51 o -9 6 1 3369.76 3571.67 300.68 o -8 6 1 493.01 357.65 185.79 o -7 6 1 2091.21 2396.72 336.72 o -6 6 1 788.42 952.23 289.79 o -5 6 1 4577.78 4760.98 404.09 o -4 6 1 18243.66 19103.80 683.61 o -3 6 1 42.98 139.07 198.96 o -2 6 1 1290.01 1397.45 261.34 o -1 6 1 42962.56 43682.31 753.34 o 0 6 1 62705.39 64648.41 1543.44 o 1 6 1 15667.10 16402.62 695.76 o 2 6 1 3080.89 3703.08 316.57 o 3 6 1 19653.01 20734.87 556.95 o 4 6 1 245.79 188.94 216.88 o 5 6 1 41058.82 42510.46 809.76 o 6 6 1 366.94 236.78 270.41 o 7 6 1 7930.52 8320.97 448.06 o 8 6 1 2763.92 3236.64 350.59 o 9 6 1 1703.26 1693.16 252.27 o 10 6 1 7377.59 6984.13 368.28 o 11 6 1 1370.16 1459.90 345.95 o 12 6 1 2725.70 2819.70 423.41 o 13 6 1 139.79 207.95 305.00 o 14 6 1 42.11 -56.62 274.13 o 15 6 1 2.65 36.46 467.89 o -14 7 1 741.45 522.58 552.96 o -13 7 1 1911.36 2278.70 668.42 o -12 7 1 527.54 15.86 276.49 o -11 7 1 6378.62 5865.58 525.62 o -10 7 1 745.50 569.00 292.20 o -9 7 1 242.86 109.13 238.33 o -8 7 1 4726.54 4868.82 546.89 o -7 7 1 1989.59 1736.24 323.93 o -6 7 1 8710.15 8410.39 868.94 o -5 7 1 927.60 1358.21 281.01 o -4 7 1 17842.59 18434.99 677.53 o -3 7 1 9799.61 10094.51 460.24 o -2 7 1 665.16 603.23 254.01 o -1 7 1 4570.56 4433.72 461.82 o 0 7 1 1634.01 1916.53 298.05 o 1 7 1 17090.06 17364.39 550.62 o 2 7 1 995.23 1156.22 263.81 o 3 7 1 9240.07 9117.38 446.61 o 4 7 1 9516.74 9451.28 435.04 o 5 7 1 12390.90 12032.76 493.48 o 6 7 1 258.87 193.53 210.72 o 7 7 1 3394.97 3519.35 389.83 o 8 7 1 109.95 -80.18 225.43 o 9 7 1 34.84 -99.15 175.91 o 10 7 1 1046.36 1026.93 522.58 o 11 7 1 701.57 322.06 492.20 o 12 7 1 248.75 72.92 473.97 o 13 7 1 380.78 382.82 473.97 o 14 7 1 628.87 686.65 534.73 o -12 8 1 58.02 -480.05 480.05 o -11 8 1 363.73 162.15 273.14 o -10 8 1 3668.04 3290.81 638.04 o -9 8 1 164.02 147.11 271.97 o -8 8 1 1479.19 1080.63 322.53 o -7 8 1 4665.70 5054.09 668.42 o -6 8 1 6931.93 6465.91 430.53 o -5 8 1 0.36 -11.60 207.71 o -4 8 1 1784.58 1612.44 296.68 o -3 8 1 24.18 143.61 229.22 o -2 8 1 10596.92 10834.81 777.80 o -1 8 1 919.46 631.81 256.84 o 0 8 1 19203.39 19161.54 605.66 o 1 8 1 713.06 812.77 264.01 o 2 8 1 2017.40 2290.57 318.36 o 3 8 1 3411.69 3516.56 354.75 o 4 8 1 48.24 108.38 228.91 o 5 8 1 210.85 203.48 237.11 o 6 8 1 4174.76 3846.30 376.51 o 7 8 1 4.20 139.71 240.02 o 8 8 1 713.58 549.83 255.21 o 9 8 1 44.88 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