#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180973 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205375.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_2205375_Fobs loop_ _publ_author_name 'Gutzmann, Andreas' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; K~4~Ta~4~P~4~S~24~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i20 _journal_page_last i22 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.356 _cell_angle_gamma 90.000 _cell_length_a 13.6193 _cell_length_b 17.7307 _cell_length_c 15.8077 _exptl_crystal_F_000 3248.00 _reflns_d_resolution_high 0.7579 _cod_data_source_file wm6048Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K4Ta4P4S24 bei RT in P2(1)/n (AGU711)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1118.05 _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+1/2, -z+1/2' '-x, -y, -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 24329.94 21806.81 2062.05 o 6 0 0 109647.34 101111.48 2817.05 o 8 0 0 976.43 798.98 1314.87 o 10 0 0 62132.99 62586.48 1837.74 o 12 0 0 16183.41 16651.21 1724.00 o 2 1 0 470866.09 457959.84 9295.54 o 3 1 0 3455.55 3341.20 1801.07 o 4 1 0 34730.81 28911.85 2074.54 o 5 1 0 761.36 1207.39 1016.39 o 6 1 0 198.79 744.04 878.90 o 7 1 0 1789.87 1866.20 780.48 o 8 1 0 1255.71 1507.93 940.59 o 9 1 0 91910.26 93931.80 2013.71 o 10 1 0 780.33 1179.22 1133.97 o 11 1 0 1866.76 2345.88 1047.66 o 12 1 0 16814.47 17162.49 1394.94 o 13 1 0 2419.85 3069.19 1273.50 o 14 1 0 1722.77 1862.10 1818.60 o 0 2 0 194943.38 169399.91 6577.26 o 1 2 0 107896.77 96449.41 2657.00 o 2 2 0 26425.68 21902.85 1584.26 o 3 2 0 41109.39 36479.94 1997.73 o 4 2 0 52081.55 43119.97 3741.52 o 5 2 0 7078.08 6441.52 1274.53 o 6 2 0 6251.70 6100.19 1215.11 o 7 2 0 2080.38 2606.39 946.65 o 8 2 0 175.53 409.36 1079.29 o 9 2 0 11953.42 12391.01 1179.08 o 10 2 0 5990.04 5656.45 973.43 o 11 2 0 141242.08 143351.53 4677.70 o 12 2 0 19579.67 19778.54 1178.96 o 13 2 0 219450.27 224636.78 4469.57 o 14 2 0 90401.12 95728.84 2060.47 o 15 2 0 85154.27 88495.42 2523.82 o 1 3 0 252.59 778.04 1298.92 o 2 3 0 58809.12 49520.91 1672.24 o 3 3 0 25155.55 21748.74 1463.70 o 4 3 0 484.63 478.49 1091.60 o 5 3 0 8202.44 8476.83 1257.90 o 6 3 0 971.53 787.45 1055.13 o 7 3 0 1443.10 1043.30 944.87 o 8 3 0 29127.02 27411.23 1269.26 o 9 3 0 25090.33 24653.69 1259.54 o 10 3 0 113501.14 116317.41 1677.76 o 11 3 0 34105.54 34536.26 1346.76 o 12 3 0 48832.16 49893.04 1358.56 o 13 3 0 120.54 720.22 966.76 o 14 3 0 30482.06 32691.91 1487.39 o 15 3 0 54242.61 55748.57 1817.67 o 16 3 0 75056.30 78467.13 2526.70 o 0 4 0 24903.51 22528.16 1752.86 o 1 4 0 163789.80 151268.03 2235.79 o 2 4 0 52018.03 47163.61 1655.91 o 3 4 0 42920.52 38816.50 1372.48 o 4 4 0 64161.04 58164.85 1425.70 o 5 4 0 10173.45 9279.17 869.79 o 6 4 0 28545.00 27349.81 1259.75 o 7 4 0 4999.00 4469.88 968.86 o 8 4 0 9190.80 9152.48 1151.63 o 9 4 0 6916.47 7980.25 1052.97 o 10 4 0 121634.02 119969.52 2003.98 o 11 4 0 68.20 586.55 1163.20 o 12 4 0 294462.94 289411.53 5830.21 o 13 4 0 23754.49 24063.26 1304.66 o 14 4 0 119742.62 122929.70 1858.98 o 15 4 0 5933.03 6819.84 1560.39 o 16 4 0 15758.83 16337.47 1823.04 o 1 5 0 46881.14 41340.32 1624.55 o 2 5 0 2717.64 2325.42 1110.01 o 3 5 0 157884.44 148485.22 1744.43 o 4 5 0 695.15 1137.85 823.26 o 5 5 0 140592.84 133466.30 1530.83 o 6 5 0 2341.95 2377.33 713.47 o 7 5 0 907.97 743.85 972.85 o 8 5 0 23806.38 23617.37 1228.69 o 9 5 0 1541.06 1878.39 990.58 o 10 5 0 30099.95 30331.17 1102.97 o 11 5 0 178.73 -1062.75 1062.75 o 12 5 0 17354.85 17463.05 1574.45 o 13 5 0 1798.99 1903.46 1098.17 o 14 5 0 15746.69 15801.79 1248.54 o 15 5 0 237.40 819.77 1392.05 o 16 5 0 16208.17 15427.16 1638.59 o 0 6 0 23543.35 24199.99 1954.04 o 1 6 0 229408.48 217242.97 5378.69 o 2 6 0 149754.39 141001.42 2979.49 o 3 6 0 145518.70 138736.80 2611.50 o 4 6 0 1064.94 1000.04 727.27 o 5 6 0 1460.56 2205.41 627.90 o 6 6 0 1870.93 1626.05 637.67 o 7 6 0 40261.54 36536.44 2224.59 o 8 6 0 8.45 18.58 1069.51 o 9 6 0 77007.58 73831.88 3987.69 o 10 6 0 9296.00 9671.22 832.15 o 11 6 0 10813.78 10974.73 1087.60 o 12 6 0 5197.67 6602.34 995.89 o 13 6 0 428.60 358.43 1101.94 o 14 6 0 537.06 1056.75 1066.98 o 15 6 0 225.15 224.78 1399.38 o 16 6 0 19.98 124.01 1580.57 o 1 7 0 53905.21 50614.11 1243.45 o 2 7 0 56459.13 51661.63 1208.63 o 3 7 0 451649.50 455287.56 4051.61 o 4 7 0 97078.06 94315.93 1224.25 o 5 7 0 81936.29 76303.32 1054.59 o 6 7 0 18860.72 17938.60 892.82 o 7 7 0 3789.39 3708.74 678.29 o 8 7 0 5280.17 5442.00 892.73 o 9 7 0 4426.41 3574.91 1003.74 o 10 7 0 537.67 608.65 1129.16 o 11 7 0 10292.33 11015.05 1088.38 o 12 7 0 168.85 714.40 969.26 o 13 7 0 3347.03 3825.61 1134.24 o 14 7 0 613.66 924.59 1176.84 o 15 7 0 6709.26 7575.69 1402.63 o 16 7 0 2363.40 2413.52 1456.81 o 0 8 0 165952.81 162897.75 2156.44 o 1 8 0 43859.74 42035.80 1214.37 o 2 8 0 51024.11 49004.54 1044.55 o 3 8 0 15821.59 15111.48 865.39 o 4 8 0 67907.83 64486.23 978.26 o 5 8 0 57133.61 52420.34 880.36 o 6 8 0 14382.30 14283.93 914.70 o 7 8 0 479.83 512.82 698.36 o 8 8 0 28144.75 27179.89 947.12 o 9 8 0 3.02 616.18 969.65 o 10 8 0 53398.31 51746.04 3856.50 o 11 8 0 56500.80 58508.57 2825.22 o 12 8 0 55951.52 54411.74 1161.29 o 13 8 0 152801.94 151587.58 2432.22 o 14 8 0 47786.79 48802.64 2214.46 o 15 8 0 32448.31 31960.83 1458.60 o 1 9 0 3917.11 4878.13 730.04 o 2 9 0 3751.09 3336.85 909.21 o 3 9 0 24132.05 22591.33 796.15 o 4 9 0 55.36 256.72 727.30 o 5 9 0 184.09 -327.51 833.87 o 6 9 0 10161.05 9773.30 751.90 o 7 9 0 440.58 1153.28 675.16 o 8 9 0 30232.01 29638.26 720.89 o 9 9 0 65725.59 67665.17 1147.89 o 10 9 0 50184.89 51488.61 1619.84 o 11 9 0 65270.81 66955.65 1276.19 o 12 9 0 7627.17 7666.10 1190.89 o 13 9 0 445.12 1245.75 1140.48 o 14 9 0 2711.00 3735.80 1328.55 o 15 9 0 29299.44 30224.59 1599.67 o 0 10 0 76675.76 73178.44 1691.22 o 1 10 0 1057.41 724.91 661.58 o 2 10 0 58340.23 56612.57 1047.87 o 3 10 0 16605.09 16574.68 786.44 o 4 10 0 16354.87 16642.27 908.30 o 5 10 0 37137.23 36638.59 852.18 o 6 10 0 20712.79 20457.04 730.22 o 7 10 0 1446.20 1604.98 680.79 o 8 10 0 13710.20 14075.32 756.59 o 9 10 0 602.42 583.18 754.44 o 10 10 0 33831.36 33178.14 1390.94 o 11 10 0 112138.02 108498.91 3837.50 o 12 10 0 27539.81 27292.15 1259.86 o 13 10 0 207314.83 203763.73 12031.82 o 14 10 0 23653.68 23486.65 1192.45 o 15 10 0 117400.09 115964.69 1824.84 o 1 11 0 1889.87 1204.10 988.43 o 2 11 0 154329.41 158180.69 1448.69 o 3 11 0 118497.11 120513.02 1336.64 o 4 11 0 237431.25 241881.56 1651.10 o 5 11 0 40252.14 39597.43 958.65 o 6 11 0 2868.93 2602.61 682.87 o 7 11 0 121.46 581.49 666.94 o 8 11 0 39575.11 40427.22 956.17 o 9 11 0 19900.71 19316.22 719.82 o 10 11 0 1053.91 1030.02 871.47 o 11 11 0 1618.76 2782.32 1205.58 o 12 11 0 8269.05 9067.94 1199.32 o 13 11 0 741.80 1884.61 1117.64 o 14 11 0 3397.71 4267.48 1290.68 o 15 11 0 41886.72 35322.06 1766.33 o 0 12 0 795133.38 851912.50 12999.88 o 1 12 0 141071.33 145908.75 1691.25 o 2 12 0 378961.75 394252.88 4361.29 o 3 12 0 80994.20 80503.56 2036.57 o 4 12 0 5125.10 4944.56 748.23 o 5 12 0 622.48 1790.33 784.71 o 6 12 0 23025.33 22252.53 783.75 o 7 12 0 516.02 1310.76 752.98 o 8 12 0 1900.22 2325.36 707.71 o 9 12 0 239.02 597.80 619.67 o 10 12 0 37936.10 37687.85 1259.91 o 11 12 0 1952.24 2032.15 1208.71 o 12 12 0 4336.53 4511.01 999.47 o 13 12 0 4281.66 3470.22 1380.81 o 14 12 0 7976.78 8208.14 1313.74 o 1 13 0 59454.24 60776.00 1450.21 o 2 13 0 68501.41 69598.55 1722.00 o 3 13 0 117728.28 118876.48 1192.08 o 4 13 0 44758.37 43938.22 974.89 o 5 13 0 50140.97 49635.84 825.85 o 6 13 0 9582.31 9840.59 931.06 o 7 13 0 24997.54 25863.06 822.68 o 8 13 0 432.33 292.86 797.56 o 9 13 0 13851.09 14348.46 792.87 o 10 13 0 28512.46 30291.71 902.49 o 11 13 0 265.75 -609.57 1203.51 o 12 13 0 14187.20 13588.33 1194.14 o 13 13 0 8166.67 8963.94 2195.34 o 14 13 0 5212.15 5264.06 1289.94 o 0 14 0 11533.58 11439.53 1428.82 o 1 14 0 59317.48 59116.05 1044.84 o 2 14 0 2040.77 1665.91 729.46 o 3 14 0 34383.88 33812.61 974.06 o 4 14 0 19513.95 17935.48 866.74 o 5 14 0 3697.65 3908.24 743.75 o 6 14 0 10348.88 11663.04 890.88 o 7 14 0 69.90 -100.50 712.22 o 8 14 0 754.02 1219.08 666.95 o 9 14 0 15467.68 16471.65 855.97 o 10 14 0 24276.12 25408.38 818.94 o 11 14 0 21306.34 22144.63 1263.44 o 12 14 0 95423.98 91559.11 1280.27 o 13 14 0 46304.75 46590.79 1453.70 o 1 15 0 4422.30 4912.78 748.27 o 2 15 0 25259.17 24797.69 751.81 o 3 15 0 3420.03 3622.94 870.11 o 4 15 0 30.11 296.32 792.53 o 5 15 0 3445.92 3571.39 684.12 o 6 15 0 14986.63 15832.07 1010.00 o 7 15 0 21.98 1375.15 765.44 o 8 15 0 54052.39 56548.10 1183.34 o 9 15 0 11390.53 11167.18 943.31 o 10 15 0 97200.67 94895.90 2145.14 o 11 15 0 2949.33 4323.14 1806.12 o 12 15 0 27279.90 29211.62 1727.40 o 13 15 0 1695.59 2431.70 1597.68 o 0 16 0 44678.98 46069.92 1278.46 o 1 16 0 65609.38 64916.90 1171.68 o 2 16 0 30684.89 32465.01 1086.31 o 3 16 0 29659.81 30290.48 984.79 o 4 16 0 72412.41 70716.83 1591.60 o 5 16 0 20913.32 21695.24 850.25 o 6 16 0 1201.01 1155.79 742.76 o 7 16 0 2588.20 2845.15 922.27 o 8 16 0 1494.69 1848.33 796.28 o 9 16 0 18732.32 18393.90 1008.48 o 10 16 0 20531.11 19812.93 839.56 o 11 16 0 9515.44 8463.83 1014.96 o 12 16 0 107590.09 100353.50 4690.43 o 1 17 0 32100.59 30621.39 1112.10 o 2 17 0 136275.92 138891.64 2880.76 o 3 17 0 74187.09 73548.29 1628.18 o 4 17 0 1364.05 2274.86 815.89 o 5 17 0 15772.00 15947.17 960.22 o 6 17 0 3363.54 2261.12 824.17 o 7 17 0 21256.98 22386.80 977.47 o 8 17 0 365.40 1209.94 780.31 o 9 17 0 11750.89 12089.57 1069.42 o 10 17 0 13101.98 13497.68 996.98 o 11 17 0 1646.90 2199.56 1166.45 o 0 18 0 375931.53 393249.28 16442.89 o 1 18 0 61165.88 61346.71 1006.80 o 2 18 0 105552.45 103296.98 3015.36 o 3 18 0 25070.13 26327.52 1164.20 o 4 18 0 1296.74 1308.16 904.24 o 5 18 0 875.37 1896.61 836.59 o 6 18 0 5500.71 5598.99 828.69 o 7 18 0 8077.93 7791.39 1015.60 o 8 18 0 244.36 615.98 1052.12 o 9 18 0 7505.53 7221.44 1024.65 o 10 18 0 23549.09 23023.57 1088.80 o 1 19 0 20029.26 19161.82 1020.13 o 2 19 0 77128.91 79221.33 2117.10 o 3 19 0 48312.91 49056.13 1306.83 o 4 19 0 57277.54 54398.61 1011.40 o 5 19 0 25457.90 24752.60 906.04 o 6 19 0 4512.50 4332.90 958.02 o 7 19 0 1453.93 1281.12 1024.53 o 8 19 0 208.09 -279.37 1061.44 o 9 19 0 276.78 300.63 1105.10 o 0 20 0 91162.34 88236.11 1899.95 o 1 20 0 4018.25 4052.94 1154.41 o 2 20 0 18896.13 17346.31 1170.70 o 3 20 0 11402.07 12736.58 1264.20 o 4 20 0 2255.30 1823.23 1284.04 o 5 20 0 14808.08 15309.98 1141.23 o 6 20 0 387.40 115.33 1080.44 o 7 20 0 12787.99 14133.50 1108.41 o 8 20 0 5373.42 5345.71 1124.35 o 1 21 0 910.25 2207.70 1022.42 o 2 21 0 6793.64 7602.86 1209.46 o 3 21 0 5277.88 5194.48 1219.42 o 4 21 0 3866.96 3529.85 1166.81 o 5 21 0 2.60 433.77 1387.34 o 6 21 0 22.17 74.85 1137.61 o 7 21 0 1756.98 2662.45 1182.12 o 0 22 0 64021.16 62361.41 3889.26 o 1 22 0 17033.83 17936.40 1771.50 o 2 22 0 13051.42 12982.93 1222.16 o 3 22 0 88.35 360.07 1299.50 o 4 22 0 161.74 293.77 1187.20 o 5 22 0 12789.73 13100.60 1300.38 o 1 23 0 6409.31 4571.31 1461.16 o 2 23 0 5927.61 7449.76 1406.62 o -13 0 1 715.61 804.94 1476.80 o -11 0 1 39805.17 40792.10 1564.77 o -9 0 1 161946.80 169932.83 2534.40 o -7 0 1 277517.75 282684.38 3327.93 o -5 0 1 26076.08 22986.95 1547.82 o -3 0 1 3414.10 2961.42 1390.77 o 1 0 1 1438.72 1681.38 1546.27 o 3 0 1 12136.94 9762.06 1990.24 o 5 0 1 1138.46 1124.77 1448.50 o 7 0 1 388333.72 379880.84 15208.74 o 9 0 1 621342.94 674764.75 25592.53 o 11 0 1 59866.83 62857.04 2195.29 o -15 1 1 63804.16 67142.13 4431.35 o -14 1 1 3211.91 3419.25 1496.27 o -13 1 1 1711.04 1603.55 1159.65 o -12 1 1 30.02 -216.17 1152.85 o -11 1 1 3819.76 4557.43 804.33 o -10 1 1 3078.88 3076.22 822.52 o -9 1 1 895.51 1257.09 911.23 o -8 1 1 75942.13 74580.70 1280.17 o -7 1 1 92039.73 85969.90 1400.01 o -6 1 1 36434.96 33281.33 1089.30 o -5 1 1 12647.97 12212.17 960.04 o -4 1 1 29518.13 26112.75 1180.81 o -3 1 1 23426.33 20157.90 1181.60 o -2 1 1 66472.17 59383.27 1395.34 o 1 1 1 1141.32 807.88 910.88 o 2 1 1 48008.23 40464.85 1741.82 o 3 1 1 221.16 1237.55 1349.31 o 4 1 1 14104.23 12592.36 1411.93 o 5 1 1 190482.61 176590.48 2940.96 o 6 1 1 720.53 1049.40 966.50 o 7 1 1 163862.39 158307.75 1995.98 o 8 1 1 2410.60 2525.24 1001.84 o 9 1 1 18101.34 18099.61 1384.94 o 10 1 1 14360.58 14046.45 1260.08 o 11 1 1 48601.48 49663.25 2153.02 o 12 1 1 23178.71 24249.89 1439.55 o 13 1 1 35627.02 36525.36 1791.80 o -16 2 1 18024.34 18054.22 2342.30 o -15 2 1 2372.99 2936.41 1383.92 o -14 2 1 20469.95 21254.78 1486.18 o -13 2 1 26218.90 26119.50 1294.82 o -12 2 1 7052.59 7825.54 1230.20 o -11 2 1 26457.34 26558.40 1401.89 o -10 2 1 1829.63 2137.27 1056.00 o -9 2 1 172101.22 168127.52 2569.36 o -8 2 1 5087.08 5409.00 954.32 o -7 2 1 25666.47 23634.25 920.79 o -6 2 1 207795.66 200488.69 4167.92 o -5 2 1 31765.77 29316.55 1069.98 o -4 2 1 291219.28 270882.63 4454.66 o -3 2 1 185312.58 171076.28 2931.65 o -2 2 1 203237.61 183098.92 2388.55 o -1 2 1 34540.25 29135.35 1299.35 o 0 2 1 1435.05 1341.99 811.66 o 1 2 1 2449.05 2517.92 909.81 o 2 2 1 2730.59 3146.05 1152.10 o 3 2 1 18200.92 16246.25 1854.84 o 4 2 1 2588.31 2109.59 1455.12 o 5 2 1 148700.48 140251.42 4049.74 o 6 2 1 175043.69 169597.77 5551.11 o 7 2 1 2539.38 2451.52 958.80 o 8 2 1 93207.11 92127.38 2779.97 o 9 2 1 52606.81 53265.59 2173.31 o 10 2 1 50209.77 50545.30 1461.24 o 11 2 1 45168.73 45891.68 1460.67 o 12 2 1 21.34 375.01 1115.22 o 13 2 1 1279.32 2232.22 1230.00 o 14 2 1 3998.15 3644.46 1451.24 o 15 2 1 290.90 577.86 3543.31 o -17 3 1 6769.96 7232.78 2428.36 o -16 3 1 4687.15 5100.97 1619.75 o -15 3 1 9664.34 10324.37 1488.66 o -14 3 1 703.38 1116.36 1289.68 o -13 3 1 22884.08 22706.13 1067.20 o -12 3 1 1306.19 1709.51 1075.28 o -11 3 1 5080.44 5049.49 917.92 o -10 3 1 3134.36 3505.63 970.68 o -9 3 1 57826.86 59291.16 1377.46 o -8 3 1 114140.44 114102.84 1739.77 o -7 3 1 204444.47 201262.14 2097.86 o -6 3 1 86009.22 76418.43 1357.63 o -5 3 1 166030.42 162241.13 3413.36 o -4 3 1 12080.53 11303.70 856.10 o -3 3 1 45186.57 42444.68 1432.12 o -2 3 1 84496.36 73803.93 1609.56 o -1 3 1 203535.22 179799.73 2295.10 o 0 3 1 82579.23 72229.96 1661.67 o 1 3 1 38753.27 32993.02 1383.30 o 2 3 1 419.45 963.40 1138.20 o 3 3 1 11477.33 10130.41 1277.47 o 4 3 1 81356.14 75341.89 2008.15 o 5 3 1 31524.79 29251.17 1458.62 o 6 3 1 51868.63 46575.25 1452.44 o 7 3 1 167573.73 157400.72 7188.58 o 8 3 1 53660.60 54188.61 1449.76 o 9 3 1 41699.70 41506.35 1279.65 o 10 3 1 42013.47 41738.27 1401.64 o 11 3 1 1235.94 1564.38 1132.07 o 12 3 1 497.05 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