#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:55:55 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199215 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242257.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_2242257 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.3325 _cell_length_b 5.3325 _cell_length_c 11.8503 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.6212 _cod_data_source_file wm5391IIsup3.hkl _cod_data_source_block II _shelx_title ' NaTcO4_RT_0m in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/4, x+3/4, z+3/4' 'y+1/4, -x+1/4, z+1/4' '-x, -y+1/2, z' 'x+1/2, y+1/2, z+1/2' '-y+3/4, x+5/4, z+5/4' 'y+3/4, -x+3/4, z+3/4' '-x+1/2, -y+1, z+1/2' '-x, -y, -z' 'y-1/4, -x-3/4, -z-3/4' '-y-1/4, x-1/4, -z-1/4' 'x, y-1/2, -z' '-x+1/2, -y+1/2, -z+1/2' 'y+1/4, -x-1/4, -z-1/4' '-y+1/4, x+1/4, -z+1/4' 'x+1/2, y, -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 0 2 0 13412.54 12905.17 249.25 o 2 2 0 18148.09 18264.70 250.73 o -2 4 0 10328.85 10583.39 94.85 o 0 4 0 10294.98 10115.63 94.57 o 2 4 0 13015.30 13159.42 115.73 o 4 4 0 2316.51 2353.37 25.14 o -4 6 0 2480.37 2501.17 34.85 o -2 6 0 4158.78 4224.74 52.07 o 0 6 0 2997.44 2969.35 35.28 o 2 6 0 2662.48 2698.32 33.82 o 4 6 0 3008.02 3015.77 32.58 o 6 6 0 1104.01 1121.86 15.46 o -2 8 0 764.18 774.30 16.07 o 0 8 0 2181.00 2209.04 26.13 o 2 8 0 1197.73 1212.58 19.34 o 0 1 1 8995.24 8972.36 68.03 o 1 2 1 8825.76 8671.80 76.43 o -2 3 1 1075.20 1056.80 7.44 o 2 3 1 6108.47 5969.73 33.62 o -3 4 1 1613.66 1616.95 11.33 o -1 4 1 2224.69 2192.80 13.66 o 1 4 1 2421.74 2411.63 19.32 o 3 4 1 1769.66 1781.33 13.05 o -4 5 1 633.52 639.46 6.33 o -2 5 1 2523.97 2531.53 16.21 o 0 5 1 1915.41 1889.27 13.67 o 2 5 1 811.83 812.42 6.34 o 4 5 1 697.04 707.32 6.84 o -5 6 1 798.31 802.38 8.49 o -3 6 1 586.46 592.09 7.10 o -1 6 1 1685.99 1664.61 15.19 o 1 6 1 470.48 477.48 5.01 o 3 6 1 1348.29 1373.46 17.41 o 5 6 1 407.50 422.95 5.20 o -4 7 1 657.92 670.86 11.16 o -2 7 1 400.39 406.06 7.01 o 0 7 1 604.75 601.36 7.34 o 2 7 1 883.13 889.50 10.43 o 4 7 1 685.72 691.23 7.40 o -3 8 1 301.11 305.86 9.31 o -1 8 1 501.81 505.49 7.68 o 1 8 1 570.72 570.84 8.13 o 3 8 1 331.38 336.12 5.93 o 1 1 2 29756.32 29989.51 419.76 o 0 2 2 1194.62 1251.57 7.66 o -1 3 2 9640.94 9460.16 58.28 o 1 3 2 18764.24 18465.69 114.67 o 3 3 2 9564.78 9740.28 58.03 o -2 4 2 367.20 367.71 3.29 o 0 4 2 1044.62 1023.31 9.09 o 2 4 2 65.64 66.86 1.49 o 4 4 2 0.05 1.37 0.60 o -3 5 2 4018.65 4070.84 27.87 o -1 5 2 7738.07 7785.20 55.84 o 1 5 2 4786.62 4818.54 31.42 o 3 5 2 4108.80 4121.14 29.84 o 5 5 2 2088.10 2094.62 16.66 o -4 6 2 44.14 45.53 2.78 o -2 6 2 8.02 11.73 1.14 o 0 6 2 49.78 47.62 1.49 o 2 6 2 7.70 16.75 2.83 o 4 6 2 7.10 11.01 1.62 o 6 6 2 16.82 17.68 1.43 o -3 7 2 1480.56 1479.40 25.43 o -1 7 2 2151.66 2118.88 21.04 o 1 7 2 2144.65 2139.86 18.86 o 3 7 2 2082.89 2065.83 18.30 o -2 8 2 0.64 -0.33 1.28 o 0 8 2 0.74 0.44 0.94 o 2 8 2 44.15 50.14 2.50 o 0 1 3 8614.44 8493.94 62.83 o -1 2 3 4880.67 4816.35 28.11 o -2 3 3 5223.63 5208.94 32.01 o 0 3 3 2046.77 2033.39 12.61 o 2 3 3 2263.72 2301.09 13.65 o -3 4 3 741.22 754.91 7.65 o -1 4 3 2671.62 2631.62 19.18 o 1 4 3 3346.95 3300.04 20.10 o 3 4 3 1007.77 1013.30 8.63 o -4 5 3 762.18 778.98 7.97 o -2 5 3 1290.92 1284.56 13.01 o 0 5 3 779.19 770.44 7.10 o 2 5 3 2258.69 2256.59 16.03 o 4 5 3 949.78 942.08 8.16 o -5 6 3 414.04 430.54 8.43 o -3 6 3 1480.18 1498.40 14.65 o -1 6 3 591.73 588.28 6.58 o 1 6 3 985.89 999.41 8.73 o 3 6 3 647.62 659.46 6.68 o 5 6 3 863.20 886.45 9.36 o -4 7 3 434.45 454.41 8.74 o -2 7 3 668.56 666.21 8.79 o 0 7 3 1128.97 1111.09 10.87 o 2 7 3 339.25 332.39 4.88 o 4 7 3 489.76 489.69 5.89 o -1 8 3 453.87 458.34 8.04 o 1 8 3 616.25 609.62 8.47 o 0 0 4 14922.72 14631.54 282.48 o 1 1 4 2490.78 2609.54 17.09 o 0 2 4 23396.36 23864.35 198.68 o 2 2 4 14245.43 14142.59 144.68 o -1 3 4 7.04 6.55 0.56 o 1 3 4 5.25 8.24 0.59 o 3 3 4 362.97 361.09 3.26 o -2 4 4 6421.44 6441.80 41.97 o 0 4 4 8762.31 8742.11 55.41 o 2 4 4 5440.69 5460.08 32.73 o 4 4 4 5178.66 5264.04 38.15 o -3 5 4 49.81 51.26 1.54 o -1 5 4 10.25 11.87 0.92 o 1 5 4 19.55 21.98 0.90 o 3 5 4 230.60 217.20 2.96 o 5 5 4 55.40 61.56 1.99 o -4 6 4 1855.80 1866.18 19.91 o -2 6 4 2594.61 2569.52 21.90 o 0 6 4 3884.17 3888.45 28.07 o 2 6 4 3325.80 3333.78 23.30 o 4 6 4 1646.61 1648.12 13.84 o -3 7 4 10.42 11.44 2.22 o -1 7 4 95.74 89.29 2.37 o 1 7 4 18.31 20.71 1.38 o 3 7 4 8.37 12.93 1.31 o -2 8 4 1379.72 1417.63 20.59 o 0 8 4 1045.14 1025.72 15.38 o 2 8 4 1128.88 1144.23 13.13 o -1 2 5 5718.44 5614.15 35.11 o 1 2 5 5100.35 5115.56 31.40 o -2 3 5 1453.92 1472.76 9.03 o 0 3 5 4503.60 4439.09 29.09 o 2 3 5 725.36 721.86 5.48 o -3 4 5 2051.49 2049.22 16.86 o -1 4 5 1344.83 1347.72 10.64 o 1 4 5 771.96 773.24 5.90 o 3 4 5 1643.06 1656.10 14.09 o -4 5 5 1310.88 1319.03 12.29 o -2 5 5 605.20 598.18 5.89 o 0 5 5 1776.92 1739.17 14.37 o 2 5 5 923.27 932.15 7.39 o 4 5 5 1074.95 1085.33 9.90 o -5 6 5 394.00 416.98 6.90 o -3 6 5 464.69 473.05 6.61 o -1 6 5 937.41 919.13 9.36 o 1 6 5 1607.70 1592.35 12.86 o 3 6 5 572.66 567.39 6.06 o 5 6 5 306.17 307.92 4.75 o -4 7 5 306.09 308.12 6.33 o -2 7 5 780.08 778.80 9.54 o 0 7 5 508.37 509.36 6.12 o 2 7 5 785.73 790.83 8.71 o 4 7 5 232.48 243.86 5.02 o -1 8 5 384.47 376.19 6.68 o 1 8 5 246.93 247.26 5.67 o 1 1 6 15108.02 15101.97 112.08 o 0 2 6 1.66 0.94 0.40 o 2 2 6 1.06 1.75 1.04 o -1 3 6 16625.81 16921.58 106.34 o 1 3 6 5893.28 5887.90 38.42 o 3 3 6 5409.52 5416.39 38.69 o -2 4 6 0.49 1.60 0.80 o 2 4 6 2.73 2.23 0.53 o 4 4 6 0.09 5.47 1.53 o -3 5 6 3347.18 3392.86 25.54 o -1 5 6 2433.56 2371.68 20.09 o 1 5 6 5970.88 5936.58 37.22 o 3 5 6 3270.32 3259.33 23.17 o 5 5 6 2083.57 2059.92 19.39 o -4 6 6 0.01 1.15 1.06 o -2 6 6 0.13 3.18 1.41 o 0 6 6 2.22 2.59 0.76 o 2 6 6 0.80 1.79 0.75 o 4 6 6 0.49 1.09 1.19 o -3 7 6 1722.03 1727.64 22.93 o -1 7 6 1920.70 1910.17 16.63 o 1 7 6 2005.53 1995.06 18.74 o 3 7 6 867.60 885.21 12.50 o 0 8 6 0.19 0.16 1.09 o 0 1 7 1193.57 1174.74 8.78 o -1 2 7 4324.16 4334.24 26.24 o 1 2 7 3305.12 3284.38 21.69 o -2 3 7 1437.93 1446.50 11.19 o 0 3 7 3133.35 3134.98 21.07 o 2 3 7 576.59 582.98 5.14 o -3 4 7 1784.95 1786.87 15.00 o -1 4 7 1084.96 1079.22 8.35 o 1 4 7 749.19 757.96 5.94 o 3 4 7 1299.39 1326.25 11.12 o -4 5 7 1088.37 1092.25 12.18 o -2 5 7 463.41 466.50 5.38 o 0 5 7 1544.37 1514.83 12.38 o 2 5 7 911.38 900.29 7.32 o 4 5 7 824.84 812.33 9.15 o -5 6 7 303.97 307.88 6.44 o -3 6 7 456.06 453.66 7.73 o -1 6 7 716.25 707.45 7.46 o 1 6 7 1387.63 1375.68 13.53 o 3 6 7 487.30 497.38 6.66 o 5 6 7 284.65 282.25 4.85 o -2 7 7 706.18 707.18 8.53 o 0 7 7 421.10 411.51 5.93 o 2 7 7 578.99 567.94 7.76 o 0 0 8 7067.16 7188.82 95.23 o 1 1 8 577.94 568.83 5.20 o 0 2 8 12000.73 12162.45 89.33 o 2 2 8 7544.57 7655.64 50.44 o 1 3 8 5.78 8.52 0.81 o 3 3 8 155.17 151.23 2.68 o -2 4 8 3811.96 3828.48 31.69 o 0 4 8 5194.59 5187.41 34.48 o 2 4 8 3501.72 3509.61 24.46 o 4 4 8 3671.72 3653.18 31.66 o -3 5 8 14.74 19.81 2.79 o -1 5 8 8.65 7.89 0.89 o 1 5 8 13.88 13.59 1.01 o 3 5 8 123.36 134.63 2.75 o 5 5 8 23.04 20.87 1.63 o -4 6 8 1183.28 1191.73 15.74 o -2 6 8 1904.72 1877.42 17.56 o 0 6 8 2674.14 2643.52 21.63 o 2 6 8 2221.84 2157.57 18.76 o 4 6 8 1067.75 1049.54 11.33 o -3 7 8 10.28 20.46 5.72 o -1 7 8 59.22 63.00 2.24 o 1 7 8 6.84 6.11 1.10 o 3 7 8 5.05 5.08 1.19 o 0 1 9 2693.10 2690.88 18.85 o -1 2 9 2313.96 2327.59 16.82 o 1 2 9 426.75 437.24 4.00 o -2 3 9 2305.98 2305.83 17.27 o 0 3 9 1224.70 1235.43 9.33 o 2 3 9 1091.59 1113.33 10.64 o -3 4 9 577.50 582.57 8.64 o -1 4 9 1268.05 1256.92 10.29 o 1 4 9 1705.95 1668.30 11.71 o 3 4 9 726.60 707.52 7.38 o -4 5 9 477.25 452.50 7.79 o -2 5 9 733.28 708.41 9.58 o 0 5 9 561.16 565.59 5.41 o 2 5 9 1334.27 1340.48 10.91 o 4 5 9 568.72 572.90 7.85 o -3 6 9 893.03 883.61 13.81 o -1 6 9 412.05 407.61 5.29 o 1 6 9 648.99 635.14 7.78 o 3 6 9 346.68 344.94 5.26 o -2 7 9 483.83 485.23 8.08 o 0 7 9 623.00 624.10 7.97 o 2 7 9 210.69 212.67 4.44 o 1 1 10 7318.71 7509.87 47.26 o 0 2 10 149.05 148.00 2.34 o 2 2 10 12.43 14.13 0.95 o -1 3 10 3739.98 3708.71 26.30 o 1 3 10 5424.35 5415.29 38.32 o 3 3 10 3726.79 3746.94 31.34 o -2 4 10 105.69 107.14 2.54 o 0 4 10 279.22 270.01 3.44 o 2 4 10 25.37 33.97 1.46 o 4 4 10 0.17 -0.22 0.98 o -3 5 10 1888.57 1852.00 21.83 o -1 5 10 2990.23 2971.95 27.55 o 1 5 10 2359.14 2332.65 18.21 o 3 5 10 1839.52 1853.26 17.39 o 5 5 10 972.73 954.98 13.46 o -4 6 10 18.70 19.58 2.17 o -2 6 10 4.01 4.06 1.20 o 0 6 10 27.79 32.39 1.80 o 2 6 10 1.51 3.90 1.02 o 4 6 10 5.28 4.30 1.07 o -1 7 10 1092.04 1091.09 23.84 o 1 7 10 972.91 981.15 11.15 o 0 1 11 1619.43 1635.78 14.53 o -1 2 11 556.92 567.20 5.50 o 1 2 11 1975.88 2005.89 15.35 o -2 3 11 502.34 510.93 6.58 o 0 3 11 891.24 894.46 7.80 o 2 3 11 1673.08 1656.33 15.24 o -3 4 11 712.90 677.93 9.96 o -1 4 11 807.99 800.21 7.83 o 1 4 11 900.89 888.85 8.77 o 3 4 11 832.58 827.92 10.00 o -4 5 11 309.75 313.29 6.44 o -2 5 11 988.63 959.03 14.87 o 0 5 11 782.71 767.43 7.84 o 2 5 11 384.91 381.86 5.41 o 4 5 11 349.93 341.14 6.67 o -3 6 11 261.17 254.52 6.44 o -1 6 11 773.91 767.86 10.77 o 1 6 11 261.37 272.15 5.78 o 3 6 11 511.70 511.72 9.01 o 0 7 11 258.81 251.73 5.63 o 0 0 12 8639.29 8917.88 119.24 o 1 1 12 5.65 6.59 0.75 o 0 2 12 2992.72 3010.61 23.15 o 2 2 12 3520.90 3524.04 28.98 o -1 3 12 0.12 4.94 1.90 o 1 3 12 1.11 2.36 0.94 o 3 3 12 0.81 1.24 0.77 o -2 4 12 2606.60 2557.72 27.01 o 0 4 12 2544.69 2538.50 20.59 o 2 4 12 3146.25 3087.49 29.38 o 4 4 12 827.59 807.64 11.68 o -3 5 12 4.18 4.01 1.43 o -1 5 12 0.47 7.15 1.91 o 1 5 12 0.35 2.53 0.89 o 3 5 12 0.64 1.86 1.01 o -2 6 12 1356.03 1339.88 19.34 o 0 6 12 1003.94 992.88 13.22 o 2 6 12 901.24 898.12 14.63 o 0 1 13 1221.62 1237.26 10.17 o -1 2 13 395.98 392.59 4.53 o 1 2 13 1228.41 1220.47 11.82 o -2 3 13 522.32 504.83 6.29 o 0 3 13 541.16 546.08 5.36 o 2 3 13 1205.60 1211.56 13.08 o -3 4 13 499.07 499.27 7.11 o -1 4 13 672.59 668.48 9.41 o 1 4 13 697.80 679.54 8.52 o 3 4 13 476.59 459.71 7.86 o -2 5 13 678.84 666.03 11.56 o 0 5 13 576.29 564.19 7.54 o 2 5 13 323.87 319.21 5.45 o -1 6 13 457.01 468.12 11.52 o 1 6 13 187.52 188.79 4.87 o 1 1 14 2889.82 2936.83 24.98 o 0 2 14 33.59 32.64 1.51 o 2 2 14 7.28 7.10 0.98 o -1 3 14 1607.33 1595.05 14.97 o 1 3 14 2611.87 2625.55 21.61 o 3 3 14 1664.44 1662.63 15.70 o -2 4 14 33.53 36.05 3.07 o 0 4 14 68.30 71.19 2.76 o 2 4 14 2.75 2.21 1.09 o 4 4 14 0.00 1.34 1.08 o -3 5 14 889.69 857.60 17.21 o -1 5 14 1589.02 1545.77 20.89 o 1 5 14 945.49 939.59 12.90 o 3 5 14 934.30 897.09 17.27 o 0 1 15 857.03 873.66 8.72 o -1 2 15 634.38 635.57 7.62 o 1 2 15 294.05 302.67 4.75 o -2 3 15 768.92 772.65 8.85 o 0 3 15 458.02 464.63 5.87 o 2 3 15 517.95 519.30 6.78 o -3 4 15 200.01 205.26 4.41 o -1 4 15 559.30 558.19 7.84 o 1 4 15 592.68 602.79 7.48 o 3 4 15 249.74 248.58 5.48 o 0 5 15 216.27 224.10 9.91 o 0 0 16 1566.77 1610.53 38.03 o 1 1 16 58.62 62.78 2.19 o 0 2 16 1770.48 1792.26 16.87 o 2 2 16 1479.47 1475.28 14.54 o -1 3 16 0.37 0.93 1.11 o 1 3 16 0.07 1.17 0.86 o 3 3 16 27.05 28.36 1.98 o -2 4 16 951.00 967.10 11.76 o 0 4 16 1122.63 1101.15 14.38 o 2 4 16 800.44 823.09 9.54 o 0 1 17 302.65 309.33 5.57 o -1 2 17 524.26 529.06 7.08 o 1 2 17 551.09 557.18 7.35 o -2 3 17 248.26 246.40 5.02 o 0 3 17 515.66 523.20 7.75 o 2 3 17 214.16 220.05 4.32 o 1 1 18 1027.71 1047.22 12.64 o 0 2 18 0.36 1.20 1.01 o 2 2 18 0.29 0.79 0.91 o