#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202360.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_2202360_Fobs loop_ _publ_author_name 'Wu, Yuandong' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; Cs~4~Ge~2~S~8~ ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i137 _journal_page_last i138 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.430 _cell_angle_gamma 90.000 _cell_length_a 14.7210 _cell_length_b 7.3640 _cell_length_c 9.8200 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file bt6330Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cs4Ge2S8 bei RT in C2/m (WU22A)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 472.80 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 0 329.44 506.64 51.60 o 4 0 0 121037.05 122442.87 3505.96 o 6 0 0 1088.58 1375.66 80.45 o 8 0 0 17288.31 16350.45 242.81 o 10 0 0 1162.24 1120.87 52.54 o 12 0 0 33192.48 31973.94 422.82 o 14 0 0 1184.92 1081.31 58.62 o 16 0 0 2966.48 3042.90 91.98 o 1 1 0 414.57 583.26 12.37 o 3 1 0 75206.04 76647.95 2177.56 o 5 1 0 22040.48 23541.38 313.22 o 7 1 0 76954.95 77115.92 2043.21 o 9 1 0 15648.57 15933.01 393.09 o 11 1 0 7692.18 7198.28 163.71 o 13 1 0 1112.94 1036.71 45.41 o 15 1 0 2226.28 2311.35 53.51 o 17 1 0 482.96 560.98 42.65 o 0 2 0 223542.69 227417.38 4770.10 o 2 2 0 14079.13 14041.90 194.12 o 4 2 0 57338.31 60213.43 1124.38 o 6 2 0 25273.61 25594.32 264.24 o 8 2 0 2626.01 2699.34 59.75 o 10 2 0 3046.15 2922.69 73.16 o 12 2 0 11163.15 10991.21 383.29 o 14 2 0 53.55 43.07 93.00 o 16 2 0 2155.05 2165.94 59.01 o 1 3 0 5.53 11.01 18.59 o 3 3 0 48063.52 51378.68 893.43 o 5 3 0 17890.95 18560.17 330.79 o 7 3 0 58481.41 59665.04 352.08 o 9 3 0 11450.70 11706.34 201.53 o 11 3 0 6537.23 6672.23 216.53 o 13 3 0 602.74 582.15 42.90 o 15 3 0 1767.86 1826.38 116.12 o 0 4 0 216546.50 213984.77 3710.54 o 2 4 0 159.59 177.90 25.76 o 4 4 0 51086.84 50184.39 619.12 o 6 4 0 581.73 644.70 25.02 o 8 4 0 9078.08 8711.59 156.98 o 10 4 0 705.65 644.59 34.23 o 12 4 0 19327.06 20210.07 271.95 o 14 4 0 769.42 734.27 49.23 o 16 4 0 1878.52 1938.00 53.50 o 1 5 0 414.60 395.06 15.83 o 3 5 0 24078.24 23208.27 516.46 o 5 5 0 6910.01 7366.39 147.98 o 7 5 0 27047.17 28044.90 213.22 o 9 5 0 6692.26 6853.21 334.81 o 11 5 0 2766.65 2736.46 117.22 o 13 5 0 702.61 762.60 50.19 o 15 5 0 1011.90 1090.09 55.11 o 0 6 0 47527.95 45832.55 1450.15 o 2 6 0 2913.84 2755.25 44.15 o 4 6 0 14454.71 14302.10 257.32 o 6 6 0 7483.81 7537.00 207.39 o 8 6 0 625.03 674.56 50.05 o 10 6 0 1134.01 1028.72 42.53 o 12 6 0 3713.31 3957.57 85.46 o 14 6 0 16.50 49.27 112.44 o 1 7 0 9.18 -2.17 49.21 o 3 7 0 10260.48 10241.09 193.10 o 5 7 0 4715.73 4668.26 62.54 o 7 7 0 14788.73 14801.83 202.33 o 9 7 0 2923.75 2968.42 73.59 o 11 7 0 1896.43 1928.88 56.93 o 0 8 0 34781.61 33619.20 935.93 o 2 8 0 12.08 -37.80 37.80 o 4 8 0 8945.16 8836.06 313.75 o 6 8 0 76.97 97.17 25.46 o 8 8 0 1734.60 1876.31 54.04 o 10 8 0 196.06 142.64 71.45 o 1 9 0 179.96 154.61 31.50 o 3 9 0 3584.40 3618.91 152.59 o 5 9 0 830.63 843.41 68.29 o 7 9 0 3676.38 3599.23 85.86 o 0 10 0 5027.14 4998.16 119.32 o 2 10 0 364.96 436.65 25.52 o 4 10 0 1689.11 1672.43 33.76 o -18 0 1 3.47 0.00 163.05 o -16 0 1 2360.51 2336.52 88.16 o -14 0 1 1271.29 1392.02 63.20 o -12 0 1 11.24 -87.90 111.11 o -10 0 1 1682.64 1575.95 47.42 o -8 0 1 31793.46 30730.02 309.01 o -6 0 1 50.21 633.09 304.33 o -4 0 1 74987.46 76673.53 272.38 o -2 0 1 2980.59 2991.60 61.28 o 0 0 1 1770.44 1638.99 52.04 o 2 0 1 14402.88 15865.04 167.90 o 4 0 1 49858.50 52674.26 1086.94 o 6 0 1 16459.31 17532.80 236.88 o 8 0 1 5744.49 6108.35 175.02 o 10 0 1 1890.79 1975.23 62.46 o 12 0 1 3328.60 3155.16 92.59 o 14 0 1 310.54 365.90 62.41 o 16 0 1 2972.23 2879.59 99.22 o -17 1 1 162.39 263.87 40.02 o -15 1 1 4569.20 4836.97 102.76 o -13 1 1 0.10 -90.85 90.85 o -11 1 1 17368.72 16873.13 518.21 o -9 1 1 1642.75 1638.94 51.42 o -7 1 1 1057.04 1075.09 52.35 o -5 1 1 8564.18 9323.05 176.54 o -3 1 1 33144.90 32236.92 623.70 o -1 1 1 1800.69 2149.95 38.77 o 1 1 1 34729.77 35618.19 490.96 o 3 1 1 6284.09 6774.98 94.91 o 5 1 1 7.09 3.82 28.26 o 7 1 1 2849.50 2682.96 61.24 o 9 1 1 15132.82 15211.72 300.82 o 11 1 1 109.69 276.12 41.48 o 13 1 1 10899.00 10296.95 193.84 o 15 1 1 208.34 103.80 51.94 o -16 2 1 1821.77 1665.87 56.51 o -14 2 1 272.69 281.53 38.78 o -12 2 1 4456.17 4557.74 142.58 o -10 2 1 2118.46 2195.38 234.17 o -8 2 1 5221.13 5442.70 122.15 o -6 2 1 19044.41 18642.53 447.99 o -4 2 1 74762.82 73854.36 927.74 o -2 2 1 7995.07 7996.54 152.45 o 0 2 1 25178.95 24886.07 327.57 o 2 2 1 29690.04 30664.64 418.21 o 4 2 1 12778.35 13382.08 217.82 o 6 2 1 55077.55 53791.18 732.02 o 8 2 1 13758.32 13568.04 181.10 o 10 2 1 5652.75 5456.61 99.91 o 12 2 1 39.06 -76.99 92.32 o 14 2 1 2018.27 2120.76 86.15 o 16 2 1 1636.04 1592.85 52.01 o -17 3 1 95.48 28.56 114.98 o -15 3 1 3575.52 3591.19 90.86 o -13 3 1 25.83 -11.96 87.80 o -11 3 1 11609.04 11208.72 592.02 o -9 3 1 1408.84 1372.66 37.29 o -7 3 1 260.15 589.06 183.81 o -5 3 1 4495.24 4703.12 60.68 o -3 3 1 21598.38 22020.78 226.27 o -1 3 1 258.22 259.64 21.64 o 1 3 1 19633.75 19983.18 287.55 o 3 3 1 3840.23 3967.51 61.90 o 5 3 1 165.73 151.51 16.87 o 7 3 1 1432.60 1707.39 313.97 o 9 3 1 11500.81 11694.19 184.41 o 11 3 1 184.83 176.55 52.01 o 13 3 1 7640.97 7019.14 392.13 o 15 3 1 148.14 44.76 106.48 o -16 4 1 1401.60 1466.38 50.99 o -14 4 1 823.04 965.73 53.95 o -12 4 1 4.96 55.89 36.92 o -10 4 1 1021.41 964.56 40.66 o -8 4 1 15816.75 15861.08 190.15 o -6 4 1 60.17 105.74 18.91 o -4 4 1 27272.62 27140.71 364.67 o -2 4 1 1066.64 947.81 18.33 o 0 4 1 455.64 541.61 65.54 o 2 4 1 7143.37 7413.71 99.26 o 4 4 1 21313.99 21096.76 322.44 o 6 4 1 8162.95 8232.86 365.37 o 8 4 1 2837.12 2878.97 91.44 o 10 4 1 984.60 1086.07 51.67 o 12 4 1 2016.25 2184.30 99.29 o 14 4 1 182.71 303.13 118.92 o -15 5 1 1828.00 1849.41 57.40 o -13 5 1 24.57 36.54 51.56 o -11 5 1 7612.39 7700.86 150.73 o -9 5 1 650.58 655.65 54.81 o -7 5 1 664.81 733.08 28.65 o -5 5 1 3852.90 3783.22 47.94 o -3 5 1 9670.90 9129.94 137.82 o -1 5 1 965.54 892.91 23.35 o 1 5 1 12559.21 12580.87 205.80 o 3 5 1 1521.14 1504.12 23.37 o 5 5 1 14.32 253.55 105.96 o 7 5 1 1510.55 1518.02 80.44 o 9 5 1 6543.39 6553.81 133.95 o 11 5 1 2.02 84.02 78.29 o 13 5 1 5374.87 5404.84 133.70 o -14 6 1 94.72 -7.11 119.62 o -12 6 1 1576.34 1808.72 62.63 o -10 6 1 777.38 695.16 38.44 o -8 6 1 1153.56 1133.83 32.91 o -6 6 1 5457.12 5351.20 93.84 o -4 6 1 15522.37 15021.52 206.67 o -2 6 1 1207.03 1113.06 26.68 o 0 6 1 4745.05 4371.81 68.81 o 2 6 1 7984.92 7776.42 94.34 o 4 6 1 2840.93 2951.30 68.37 o 6 6 1 16554.88 16711.89 343.21 o 8 6 1 4155.50 4105.79 96.94 o 10 6 1 1812.89 1972.40 52.97 o 12 6 1 21.36 -3.69 61.32 o -13 7 1 32.50 189.58 103.79 o -11 7 1 2349.30 2263.82 62.42 o -9 7 1 460.05 491.47 68.22 o -7 7 1 1.00 26.52 52.97 o -5 7 1 791.12 848.92 23.31 o -3 7 1 4339.90 4261.08 71.34 o -1 7 1 9.39 -17.28 45.13 o 1 7 1 3090.44 3020.31 46.75 o 3 7 1 687.66 595.28 25.74 o 5 7 1 196.78 199.21 49.98 o 7 7 1 192.49 222.82 33.97 o 9 7 1 3156.73 3263.47 72.78 o 11 7 1 67.54 82.69 101.41 o -10 8 1 279.30 260.99 43.00 o -8 8 1 2823.12 2999.78 84.66 o -6 8 1 4.95 23.85 57.66 o -4 8 1 3821.01 3730.39 96.79 o -2 8 1 358.64 399.38 23.26 o 0 8 1 143.48 168.50 23.40 o 2 8 1 1384.93 1452.99 29.62 o 4 8 1 3479.47 3700.14 60.57 o 6 8 1 1337.83 1475.17 43.34 o 8 8 1 407.77 360.69 49.16 o 10 8 1 157.41 153.25 61.16 o -9 9 1 114.61 150.83 41.42 o -7 9 1 163.91 188.19 39.85 o -5 9 1 810.29 864.64 29.52 o -3 9 1 1215.82 1132.36 64.74 o -1 9 1 316.81 317.26 23.82 o 1 9 1 1930.65 1886.02 33.43 o 3 9 1 147.15 150.10 51.08 o 5 9 1 11.64 70.90 67.00 o 7 9 1 322.57 405.67 41.87 o -4 10 1 1493.95 1475.99 33.43 o -2 10 1 106.51 65.84 51.06 o 0 10 1 588.47 587.58 39.55 o 2 10 1 1140.20 1261.93 33.73 o -18 0 2 1910.65 2409.93 82.43 o -16 0 2 1442.11 1415.28 57.68 o -14 0 2 38.17 131.47 49.85 o -12 0 2 14457.92 13973.67 264.89 o -10 0 2 23723.35 23768.03 295.88 o -8 0 2 19324.08 19774.50 158.91 o -6 0 2 55796.29 56260.65 635.99 o -4 0 2 3380.09 3724.79 108.47 o -2 0 2 613.45 657.39 23.62 o 0 0 2 68579.48 68539.94 272.11 o 2 0 2 104910.24 107289.95 3128.50 o 4 0 2 31041.23 33536.65 564.20 o 6 0 2 43096.54 42752.70 411.02 o 8 0 2 482.00 519.33 49.86 o 10 0 2 233.36 338.50 47.57 o 12 0 2 1471.43 1476.24 68.53 o 14 0 2 1295.01 1334.84 65.86 o -17 1 2 275.87 325.22 63.74 o -15 1 2 17591.20 16960.78 284.48 o -13 1 2 2418.49 2386.18 160.26 o -11 1 2 240.24 213.15 31.92 o -9 1 2 619.08 690.86 31.50 o -7 1 2 60681.35 64888.95 1207.97 o -5 1 2 644.76 739.88 28.52 o -3 1 2 117499.12 110818.68 2924.66 o -1 1 2 171.55 310.96 36.83 o 1 1 2 8741.07 9615.47 78.60 o 3 1 2 1660.41 1869.24 30.23 o 5 1 2 23477.21 23341.85 673.42 o 7 1 2 7085.36 7082.77 188.11 o 9 1 2 31376.96 31074.92 415.87 o 11 1 2 3132.70 3119.02 70.50 o 13 1 2 4955.96 5143.48 117.12 o 15 1 2 32.54 71.08 100.49 o -18 2 2 318.90 428.60 213.77 o -16 2 2 568.94 442.14 44.18 o -14 2 2 4041.26 3853.45 87.20 o -12 2 2 29651.70 28896.74 1112.09 o -10 2 2 23475.56 22355.75 484.14 o -8 2 2 53981.16 52862.80 894.59 o -6 2 2 7903.85 8268.89 158.66 o -4 2 2 3269.28 3291.04 106.34 o -2 2 2 29914.38 28866.52 585.36 o 0 2 2 154433.73 155162.89 3428.01 o 2 2 2 65389.16 68125.86 1582.73 o 4 2 2 64711.57 65948.73 422.75 o 6 2 2 7866.23 8515.58 255.78 o 8 2 2 55.29 91.53 45.96 o 10 2 2 770.34 759.42 37.62 o 12 2 2 7822.52 7727.76 130.92 o 14 2 2 233.46 250.72 37.51 o -17 3 2 265.30 248.21 58.03 o -15 3 2 12950.76 13045.26 398.71 o -13 3 2 2370.12 2325.86 147.21 o -11 3 2 332.39 342.76 64.89 o -9 3 2 690.47 657.90 31.69 o -7 3 2 37623.62 37364.94 596.14 o -5 3 2 501.60 504.57 14.20 o -3 3 2 74381.64 72914.43 1220.78 o -1 3 2 577.90 674.62 14.25 o 1 3 2 7832.12 8494.26 172.75 o 3 3 2 1528.01 1455.53 45.36 o 5 3 2 14197.71 14945.28 174.50 o 7 3 2 4474.68 4707.02 89.60 o 9 3 2 22987.76 23598.45 373.60 o 11 3 2 1932.54 1894.03 50.50 o 13 3 2 4177.84 4406.07 110.79 o -16 4 2 933.28 927.27 47.74 o -14 4 2 18.39 0.01 93.70 o -12 4 2 8051.18 8329.94 353.87 o -10 4 2 12885.93 12430.39 184.48 o -8 4 2 9513.70 9705.69 145.78 o -6 4 2 26025.41 25044.95 480.38 o -4 4 2 1458.97 1488.56 24.42 o -2 4 2 266.93 424.03 15.95 o 0 4 2 29295.87 30404.88 510.76 o 2 4 2 43040.45 43760.39 593.34 o 4 4 2 15941.40 16451.08 242.97 o 6 4 2 22984.95 23256.27 341.55 o 8 4 2 339.10 350.36 34.67 o 10 4 2 183.07 245.28 79.44 o 12 4 2 821.34 855.85 46.27 o 14 4 2 745.43 902.98 53.52 o -15 5 2 8342.01 8452.54 250.21 o -13 5 2 757.44 761.51 43.23 o -11 5 2 66.69 -18.12 55.97 o -9 5 2 236.14 285.30 49.44 o -7 5 2 24419.81 24875.33 294.81 o -5 5 2 6.79 -26.57 41.42 o -3 5 2 40418.43 39514.57 721.00 o -1 5 2 3.95 23.19 20.85 o 1 5 2 2897.04 2806.18 100.24 o 3 5 2 626.38 685.20 37.93 o 5 5 2 10232.68 10398.36 136.26 o 7 5 2 3515.82 3446.28 128.80 o 9 5 2 13739.00 14207.17 232.05 o 11 5 2 1727.55 1837.12 52.24 o 13 5 2 2056.70 2048.33 79.10 o -14 6 2 1526.70 1452.53 53.18 o -12 6 2 10123.12 10310.59 267.12 o -10 6 2 7593.54 7333.75 139.57 o -8 6 2 16077.45 16150.90 414.81 o -6 6 2 2167.84 2047.97 34.21 o -4 6 2 771.04 778.16 20.20 o -2 6 2 6032.16 5730.25 189.78 o 0 6 2 35998.20 34287.76 658.46 o 2 6 2 15363.77 15068.42 433.67 o 4 6 2 19257.89 19148.12 412.13 o 6 6 2 2147.23 2155.32 45.68 o 8 6 2 10.05 11.60 92.07 o 10 6 2 221.26 299.76 39.96 o 12 6 2 2847.26 3365.14 129.01 o -13 7 2 831.66 919.93 66.04 o -11 7 2 179.30 108.53 98.28 o -9 7 2 311.86 326.71 28.91 o -7 7 2 7227.62 7386.68 106.35 o -5 7 2 101.64 -51.37 51.37 o -3 7 2 15159.78 14852.25 386.71 o -1 7 2 304.77 323.09 20.32 o 1 7 2 2310.14 2323.09 53.16 o 3 7 2 514.25 507.43 22.64 o 5 7 2 2615.42 2756.91 53.04 o 7 7 2 955.78 956.89 44.08 o 9 7 2 5802.44 5753.75 181.85 o 11 7 2 407.65 416.19 73.73 o -12 8 2 1665.63 1815.10 52.95 o -10 8 2 2561.01 2468.85 146.72 o -8 8 2 1541.61 1571.50 56.98 o -6 8 2 4912.74 4929.18 98.81 o -4 8 2 241.54 265.25 35.71 o -2 8 2 4.81 -19.17 32.93 o 0 8 2 4484.74 4476.87 79.69 o 2 8 2 6916.65 6450.38 229.46 o 4 8 2 2901.79 2880.05 67.35 o 6 8 2 4582.04 4670.68 114.21 o 8 8 2 126.34 97.81 97.80 o -9 9 2 49.89 85.90 47.07 o -7 9 2 4078.11 4170.55 76.39 o -5 9 2 28.66 -24.31 45.59 o -3 9 2 6204.04 6301.34 105.21 o -1 9 2 29.16 51.15 39.97 o 1 9 2 381.32 392.25 26.45 o 3 9 2 104.79 153.73 32.32 o 5 9 2 1793.24 1794.64 63.65 o -4 10 2 82.31 107.17 42.55 o -2 10 2 686.16 642.76 33.46 o 0 10 2 4340.26 4641.56 80.35 o 2 10 2 1589.41 1526.36 54.15 o -18 0 3 2540.30 2646.59 91.78 o -16 0 3 546.25 661.08 58.04 o -14 0 3 6058.50 6009.22 203.89 o -12 0 3 2075.38 2101.18 64.56 o -10 0 3 3716.01 3786.16 91.52 o -8 0 3 3322.26 3345.21 88.58 o -6 0 3 148412.30 144086.73 2952.02 o -4 0 3 957.87 853.24 46.57 o -2 0 3 199975.98 201626.20 1224.93 o 0 0 3 2877.35 2552.20 127.38 o 2 0 3 32.56 652.54 375.48 o 4 0 3 10.55 -34.25 97.22 o 6 0 3 65683.58 61502.24 540.59 o 8 0 3 84.25 109.02 44.52 o 10 0 3 20536.63 19265.34 355.76 o 12 0 3 4.23 49.47 125.76 o 14 0 3 178.88 185.13 55.94 o -19 1 3 262.33 131.11 118.76 o -17 1 3 454.09 430.79 43.73 o -15 1 3 1898.28 1948.30 43.92 o -13 1 3 18606.52 18432.58 212.45 o -11 1 3 10230.23 9331.42 140.45 o -9 1 3 37604.49 37033.30 1111.77 o -7 1 3 677.04 677.55 13.63 o -5 1 3 270.65 251.50 14.20 o -3 1 3 25052.13 25565.56 508.08 o -1 1 3 39406.04 42367.00 813.73 o 1 1 3 47068.19 47776.46 309.13 o 3 1 3 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