#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/44/2214414.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_2214414_Fobs loop_ _publ_author_name 'Choudhury, Amitava' 'Strobel, Sabine' 'Dorhout, Peter K.' _publ_section_title ; A polymorph of K~4~Ge~4~Se~10~ ; _journal_coeditor_code WM2110 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i155 _journal_volume 63 _journal_year 2007 _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 94.508 _cell_angle_gamma 90.000 _cell_length_a 9.9796 _cell_length_b 9.7047 _cell_length_c 23.1844 _exptl_crystal_F_000 2176.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file wm2110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1157.08 _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 25269.63 23889.67 2100.53 o 2 0 0 112438.44 141650.44 5910.83 o 3 0 0 246925.91 355189.91 18614.28 o 4 0 0 1715.53 2062.74 130.93 o 5 0 0 3670.60 3606.32 294.11 o 6 0 0 51427.97 45435.86 2277.39 o 7 0 0 35193.77 35016.18 1809.13 o 8 0 0 41.46 16.88 198.84 o 9 0 0 469552.13 492651.47 23612.99 o 10 0 0 52488.39 52237.26 2705.49 o 11 0 0 7349.54 8123.71 1045.40 o 12 0 0 10760.25 10767.68 844.52 o 1 1 0 27166.43 30648.33 860.03 o 2 1 0 110517.64 139646.92 5654.47 o 3 1 0 47879.02 54295.92 1534.79 o 4 1 0 3486.46 3822.42 131.44 o 5 1 0 24368.11 23733.13 632.03 o 6 1 0 98993.32 89349.07 2207.61 o 7 1 0 61437.00 58694.30 2076.87 o 8 1 0 11295.10 11174.38 504.93 o 9 1 0 29371.00 27772.08 1079.44 o 10 1 0 5537.08 5901.81 391.44 o 11 1 0 23240.61 23249.63 959.67 o 12 1 0 921.29 921.10 257.88 o 0 2 0 211262.48 268332.34 11310.18 o 1 2 0 1395.15 1919.53 74.93 o 2 2 0 232.77 313.92 44.33 o 3 2 0 63784.93 68092.83 1728.38 o 4 2 0 338.39 417.66 49.54 o 5 2 0 28225.34 28529.69 854.63 o 6 2 0 2521.67 2671.30 120.13 o 7 2 0 7127.10 6618.80 342.62 o 8 2 0 24635.88 23327.94 908.99 o 9 2 0 45372.95 43057.46 1591.59 o 10 2 0 7483.23 7905.33 456.23 o 11 2 0 290.01 260.29 219.18 o 12 2 0 9790.25 10243.32 582.93 o 1 3 0 90359.01 97409.17 3625.15 o 2 3 0 37144.77 41342.52 1070.00 o 3 3 0 19566.46 20774.09 558.28 o 4 3 0 64.79 141.35 57.42 o 5 3 0 515.35 603.59 66.93 o 6 3 0 2910.02 3125.88 137.55 o 7 3 0 7855.22 7698.37 385.88 o 8 3 0 13953.69 14712.92 631.65 o 9 3 0 10312.52 9702.81 495.73 o 10 3 0 1806.86 1935.19 311.07 o 11 3 0 586.92 402.63 231.64 o 12 3 0 2855.04 2967.86 357.18 o 0 4 0 139985.64 142443.03 6189.43 o 1 4 0 1561.62 1959.63 145.26 o 2 4 0 17606.52 18856.36 518.51 o 3 4 0 48367.93 52284.76 1548.59 o 4 4 0 154285.86 163677.92 4156.08 o 5 4 0 55385.34 55384.87 1444.03 o 6 4 0 175871.67 175462.27 4450.26 o 7 4 0 8699.96 9355.24 355.27 o 8 4 0 58.93 51.38 163.21 o 9 4 0 41004.94 39393.07 1476.50 o 10 4 0 3404.14 3434.25 362.62 o 11 4 0 20105.09 19911.38 878.28 o 12 4 0 2056.26 2083.26 330.85 o 1 5 0 2357.15 2638.36 257.06 o 2 5 0 112.88 149.65 75.81 o 3 5 0 93846.16 101776.22 2617.51 o 4 5 0 503.25 644.63 115.50 o 5 5 0 65.75 29.48 77.44 o 6 5 0 61302.97 64138.73 1679.01 o 7 5 0 397.59 368.38 118.97 o 8 5 0 2975.93 2861.74 378.88 o 9 5 0 2010.46 2045.79 267.78 o 10 5 0 106.26 195.94 235.24 o 11 5 0 4099.26 4651.55 407.49 o 0 6 0 185227.25 185044.78 7838.95 o 1 6 0 5549.71 6230.80 282.73 o 2 6 0 12041.13 12418.99 411.56 o 3 6 0 59689.46 58515.42 1881.13 o 4 6 0 12633.02 13694.08 454.58 o 5 6 0 8285.87 9194.66 340.95 o 6 6 0 7124.50 7835.94 310.97 o 7 6 0 2914.98 3993.04 259.31 o 8 6 0 302.25 334.21 243.88 o 9 6 0 24688.91 27084.45 1281.86 o 10 6 0 1154.92 994.08 318.34 o 11 6 0 22.77 -33.10 318.68 o 1 7 0 563.76 460.14 161.06 o 2 7 0 7068.62 7672.13 345.77 o 3 7 0 240789.77 243509.31 7282.29 o 4 7 0 16269.91 17978.95 702.55 o 5 7 0 229.67 291.06 142.83 o 6 7 0 173093.23 178325.30 5426.16 o 7 7 0 5048.73 6025.45 344.37 o 8 7 0 344.68 286.74 289.52 o 9 7 0 416.86 759.30 764.31 o 10 7 0 1365.93 593.73 450.83 o 0 8 0 2225.02 2230.78 434.08 o 1 8 0 53.91 41.31 136.60 o 2 8 0 39551.13 38193.54 1256.64 o 3 8 0 30.28 1251.23 567.41 o 4 8 0 60815.09 60011.78 1911.91 o 5 8 0 88919.26 86649.53 2711.03 o 6 8 0 14137.95 15355.57 665.06 o 7 8 0 14590.83 16477.67 809.88 o 8 8 0 11928.76 14398.87 1113.40 o 9 8 0 5569.78 6602.60 779.31 o 1 9 0 1209.23 1279.51 206.15 o 2 9 0 42637.17 41165.59 1353.17 o 3 9 0 38033.27 37225.71 1252.79 o 4 9 0 10271.92 10292.24 469.76 o 5 9 0 445.06 292.27 173.06 o 6 9 0 48710.28 50796.20 1669.92 o 7 9 0 22.21 308.20 629.66 o 8 9 0 1497.01 1317.30 960.32 o 0 10 0 84692.92 80935.84 3624.44 o 1 10 0 518.95 285.60 202.28 o 2 10 0 61.10 108.59 183.12 o 3 10 0 2177.83 2301.26 249.30 o 4 10 0 914.35 1033.94 225.83 o 5 10 0 638.66 291.53 209.42 o 6 10 0 832.56 673.73 226.13 o 7 10 0 3527.41 3655.10 742.72 o 1 11 0 6832.93 7160.18 421.46 o 2 11 0 9496.03 9830.72 497.14 o 3 11 0 29234.80 27714.95 1010.96 o 4 11 0 2078.47 1523.79 264.76 o 5 11 0 6932.94 6778.64 418.50 o 0 12 0 36453.80 38334.88 1904.51 o 1 12 0 412.52 360.13 252.12 o 2 12 0 672.81 1020.49 272.59 o 3 12 0 2.07 -29.68 238.91 o -12 1 1 15668.73 14391.35 778.14 o -11 1 1 4905.60 5067.59 383.33 o -10 1 1 7671.24 7294.63 436.74 o -9 1 1 237.99 283.71 178.96 o -8 1 1 1106.57 1882.12 298.34 o -7 1 1 2364.25 2684.91 217.74 o -6 1 1 129623.46 122291.55 4863.79 o -5 1 1 33803.59 31318.07 1128.86 o -4 1 1 4593.29 4891.07 152.16 o -3 1 1 154247.00 180256.59 7712.30 o -2 1 1 1555.96 1816.79 67.66 o -1 1 1 15460.42 16487.73 423.07 o 0 1 1 15548.29 15932.19 477.25 o 1 1 1 1203.04 1506.34 54.12 o 2 1 1 9549.78 10660.59 286.20 o 3 1 1 74802.42 79908.61 2010.51 o 4 1 1 33064.50 32914.65 854.81 o 5 1 1 2378.92 2382.09 131.63 o 6 1 1 6275.66 5718.65 231.20 o 7 1 1 15554.95 15432.26 627.33 o 8 1 1 19393.02 18837.83 760.45 o 9 1 1 8897.45 9045.35 470.17 o 10 1 1 407.84 131.05 194.02 o 11 1 1 792.13 668.59 219.76 o 12 1 1 1413.98 1730.54 283.64 o -12 2 1 1744.45 1692.96 289.24 o -11 2 1 2893.26 3536.89 333.44 o -10 2 1 964.45 1136.42 223.02 o -9 2 1 45291.84 42721.51 1575.96 o -8 2 1 455.29 645.76 167.96 o -7 2 1 1253.78 1350.19 172.31 o -6 2 1 99446.43 93450.73 2705.65 o -5 2 1 12261.02 12223.14 344.97 o -4 2 1 399.65 538.92 55.33 o -3 2 1 13083.99 15808.99 427.91 o -2 2 1 9992.21 11227.22 306.29 o -1 2 1 2259.50 2792.05 102.91 o 0 2 1 25949.71 24277.86 967.08 o 1 2 1 2192.47 2604.71 92.84 o 2 2 1 18009.11 19260.48 505.81 o 3 2 1 129239.86 136902.30 3430.61 o 4 2 1 968.41 1214.33 93.55 o 5 2 1 3564.38 3926.56 147.93 o 6 2 1 7096.05 6889.86 225.28 o 7 2 1 565.83 464.93 140.52 o 8 2 1 15688.80 15047.17 635.27 o 9 2 1 903.70 1231.19 230.96 o 10 2 1 1146.46 1137.35 223.71 o 11 2 1 690.73 988.37 237.26 o 12 2 1 10329.00 11350.08 614.19 o -12 3 1 15516.47 14000.43 693.24 o -11 3 1 17478.89 16636.81 751.10 o -10 3 1 6250.44 6520.52 417.96 o -9 3 1 29341.11 28618.52 1110.21 o -8 3 1 19974.74 18880.53 995.53 o -7 3 1 5800.06 6043.95 354.68 o -6 3 1 6458.14 7261.12 236.30 o -5 3 1 39.93 116.02 81.91 o -4 3 1 1267.07 1716.35 115.10 o -3 3 1 84965.69 88925.19 2383.52 o -2 3 1 19000.82 20689.42 551.70 o -1 3 1 46983.09 52139.38 1614.60 o 0 3 1 474606.66 681785.44 25912.76 o 1 3 1 43371.64 47480.73 1585.51 o 2 3 1 4174.30 4283.16 143.78 o 3 3 1 15345.30 16583.94 452.54 o 4 3 1 18603.51 20011.07 542.82 o 5 3 1 3589.85 4057.65 191.32 o 6 3 1 25868.47 26085.39 707.14 o 7 3 1 89.27 -25.56 84.49 o 8 3 1 23253.20 22737.91 1128.66 o 9 3 1 71367.42 71365.34 2545.10 o 10 3 1 375.97 -20.93 195.84 o 11 3 1 2563.06 2449.02 330.55 o 12 3 1 679.98 667.06 275.97 o -12 4 1 2004.28 3127.45 628.32 o -11 4 1 15830.78 16273.31 750.58 o -10 4 1 132.41 57.33 206.79 o -9 4 1 8563.35 8894.89 482.33 o -8 4 1 17945.58 17961.69 747.49 o -7 4 1 3567.43 3758.05 271.68 o -6 4 1 216878.95 227343.22 5720.84 o -5 4 1 383.90 486.59 82.11 o -4 4 1 16501.04 17041.16 475.17 o -3 4 1 18621.75 20750.34 564.52 o -2 4 1 57079.39 59329.46 1880.70 o -1 4 1 6.29 12.09 40.33 o 0 4 1 6680.32 6618.99 518.31 o 1 4 1 39115.02 38738.25 1354.40 o 2 4 1 1025.91 1171.68 148.09 o 3 4 1 314069.22 370661.94 9304.50 o 4 4 1 35537.96 35223.23 935.44 o 5 4 1 18025.17 18705.96 527.06 o 6 4 1 37838.14 37160.74 994.32 o 7 4 1 417.44 416.85 106.64 o 8 4 1 146.84 191.94 162.68 o 9 4 1 1132.87 1222.10 224.85 o 10 4 1 9261.86 9817.09 531.15 o 11 4 1 7861.16 8536.13 516.70 o -11 5 1 8573.22 9953.79 713.80 o -10 5 1 4.44 -105.56 211.12 o -9 5 1 2812.06 2896.49 289.97 o -8 5 1 19980.45 17991.43 1855.41 o -7 5 1 10018.29 11209.49 522.87 o -6 5 1 183458.97 189588.89 4805.89 o -5 5 1 19615.76 21220.77 593.08 o -4 5 1 80114.38 80351.73 2703.24 o -3 5 1 151154.80 155871.75 4267.72 o -2 5 1 83506.62 86983.09 2339.53 o -1 5 1 5342.28 5960.19 297.56 o 0 5 1 2562.65 3093.11 237.84 o 1 5 1 417.33 315.44 82.03 o 2 5 1 11952.05 11550.93 441.90 o 3 5 1 197953.53 202383.38 5865.96 o 4 5 1 9265.05 9706.79 305.99 o 5 5 1 79284.88 79725.54 2071.69 o 6 5 1 8747.65 8927.33 356.39 o 7 5 1 27884.79 27991.88 1211.56 o 8 5 1 2450.07 2085.89 249.16 o 9 5 1 7329.27 8109.43 466.84 o 10 5 1 1026.84 709.52 272.84 o 11 5 1 4538.42 4540.31 582.66 o -11 6 1 5141.97 6270.69 576.52 o -10 6 1 1119.28 1177.39 416.53 o -9 6 1 4507.52 5285.82 474.01 o -8 6 1 317.50 348.55 241.39 o -7 6 1 1311.34 1330.44 253.85 o -6 6 1 32005.14 34630.62 1027.61 o -5 6 1 176.00 301.22 140.69 o -4 6 1 8502.94 9027.42 329.99 o -3 6 1 4840.58 5260.69 230.73 o -2 6 1 9135.29 8919.09 321.15 o -1 6 1 131.03 866.30 493.53 o 0 6 1 18795.99 18622.42 644.18 o 1 6 1 308.03 394.83 100.06 o 2 6 1 16314.20 16739.13 640.12 o 3 6 1 60875.09 61984.88 1764.66 o 4 6 1 12541.09 13139.11 439.92 o 5 6 1 93.39 124.81 100.93 o 6 6 1 14698.72 16116.07 529.18 o 7 6 1 4408.10 5016.88 291.67 o 8 6 1 99.27 -110.46 220.92 o 9 6 1 1676.67 2069.84 335.73 o 10 6 1 3910.04 4718.97 479.87 o 11 6 1 5092.38 5530.24 539.44 o -10 7 1 1593.56 2320.83 566.36 o -9 7 1 903.82 2376.19 518.91 o -8 7 1 336.41 200.07 377.13 o -7 7 1 871.63 678.57 378.53 o -6 7 1 5094.80 6209.33 407.94 o -5 7 1 36.74 -64.88 129.76 o -4 7 1 4210.35 4715.73 267.20 o -3 7 1 4630.61 5045.37 273.82 o -2 7 1 1300.35 1330.76 256.04 o -1 7 1 10164.70 10236.57 454.74 o 0 7 1 7057.10 7489.32 346.06 o 1 7 1 81.75 104.86 119.45 o 2 7 1 69.38 161.75 136.41 o 3 7 1 14845.65 19422.40 1226.48 o 4 7 1 326.51 474.24 174.17 o 5 7 1 2236.28 2335.82 237.81 o 6 7 1 9494.34 9892.18 382.58 o 7 7 1 418.28 353.56 169.43 o 8 7 1 273.58 301.72 274.17 o 9 7 1 1854.19 2487.49 406.59 o 10 7 1 848.98 1053.55 499.96 o -9 8 1 8092.08 9878.75 966.66 o -8 8 1 843.89 1616.89 787.23 o -7 8 1 766.77 1004.18 448.71 o -6 8 1 986.60 1197.34 239.55 o -5 8 1 6345.82 6736.45 351.24 o -4 8 1 631.45 570.82 165.84 o -3 8 1 74157.75 73747.26 2305.68 o -2 8 1 64426.25 61083.45 1936.74 o -1 8 1 713.33 963.98 254.14 o 0 8 1 5035.52 5774.90 398.66 o 1 8 1 10919.28 11598.07 479.77 o 2 8 1 2411.59 2596.98 233.26 o 3 8 1 5573.13 6297.83 592.42 o 4 8 1 3278.16 3777.35 267.96 o 5 8 1 11564.87 12193.75 505.03 o 6 8 1 40826.43 43893.21 1445.67 o 7 8 1 50890.49 55695.30 2922.96 o 8 8 1 329.37 467.98 444.31 o 9 8 1 770.84 1081.93 506.17 o -8 9 1 20814.99 21907.11 2268.84 o -7 9 1 731.70 361.14 525.89 o -6 9 1 19267.74 19599.13 922.95 o -5 9 1 1307.90 1471.19 216.95 o -4 9 1 1638.00 1542.20 213.15 o -3 9 1 272.41 864.13 379.58 o -2 9 1 5587.41 5636.22 326.76 o -1 9 1 58340.80 56209.15 1808.49 o 0 9 1 81188.13 77166.59 2433.66 o 1 9 1 19072.10 19493.07 1112.80 o 2 9 1 1854.52 1998.15 222.22 o 3 9 1 17321.86 16960.00 656.75 o 4 9 1 1570.78 1622.00 221.60 o 5 9 1 1318.42 1220.47 229.86 o 6 9 1 5196.31 5546.83 344.70 o 7 9 1 1763.95 2021.60 309.00 o 8 9 1 19130.62 19580.16 1597.36 o -7 10 1 123.75 385.94 610.89 o -6 10 1 10674.78 11432.74 703.90 o -5 10 1 1601.75 1040.32 223.05 o -4 10 1 7421.92 7280.60 885.48 o -3 10 1 941.10 1318.24 218.65 o -2 10 1 14019.36 14047.18 591.28 o -1 10 1 3641.95 3857.93 294.60 o 0 10 1 24613.71 26158.14 938.71 o 1 10 1 5231.68 5035.54 335.38 o 2 10 1 556.59 843.91 208.08 o 3 10 1 16230.35 16839.78 672.40 o 4 10 1 1084.27 1527.69 237.95 o 5 10 1 5224.55 5169.26 365.03 o 6 10 1 1861.55 1356.61 406.82 o 7 10 1 2536.15 1642.64 765.86 o -5 11 1 5694.28 5601.03 386.23 o -4 11 1 1493.74 927.67 248.90 o -3 11 1 35641.91 36426.45 1267.72 o -2 11 1 748.21 805.08 404.94 o -1 11 1 2420.62 2164.75 265.51 o 0 11 1 13665.43 13495.84 600.16 o 1 11 1 354.82 353.48 243.84 o 2 11 1 1744.79 1507.87 256.52 o 3 11 1 1519.14 1853.20 350.78 o 4 11 1 1713.19 1080.15 267.35 o 5 11 1 2571.43 2349.25 322.52 o -3 12 1 23024.94 21364.63 895.93 o -2 12 1 15428.02 15281.83 687.46 o -1 12 1 3073.41 3021.68 340.97 o 0 12 1 27637.30 28003.66 1041.56 o 1 12 1 16880.16 17012.17 726.98 o 2 12 1 4164.45 3985.42 360.46 o 3 12 1 5926.02 5160.86 388.89 o -12 0 2 3360.07 3867.35 520.90 o -11 0 2 5248.12 5523.19 789.61 o -10 0 2 6669.57 6652.67 580.28 o -9 0 2 32780.88 30052.09 1626.09 o -8 0 2 64897.95 57503.39 2905.15 o -7 0 2 5.43 207.91 185.04 o -6 0 2 7750.10 7549.52 498.35 o -5 0 2 24965.00 23218.18 1211.65 o -4 0 2 6899.74 5918.36 374.54 o -3 0 2 45689.48 41879.36 2059.27 o -2 0 2 566.63 803.93 146.90 o -1 0 2 40341.12 43811.58 2548.25 o 0 0 2 1024.68 1133.46 46.36 o 1 0 2 51757.83 51204.39 2119.48 o 2 0 2 4401.35 4954.65 169.23 o 3 0 2 72301.31 69557.87 2507.90 o 4 0 2 31456.04 30743.38 1141.51 o 5 0 2 51714.49 50030.37 1875.37 o 6 0 2 9408.68 9884.63 750.09 o 7 0 2 2688.24 2905.08 322.41 o 8 0 2 14327.30 14992.79 894.41 o 9 0 2 6716.48 6561.18 872.22 o 10 0 2 540.06 762.31 304.73 o 11 0 2 979.36 1192.21 391.99 o 12 0 2 405.44 307.40 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