#------------------------------------------------------------------------------ #$Date: 2021-03-09 11:04:11 +0200 (Tue, 09 Mar 2021) $ #$Revision: 262926 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/09/1560970.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1560970 _cell_angle_alpha 90.000 _cell_angle_beta 90.075 _cell_angle_gamma 90.000 _cell_length_a 8.7865 _cell_length_b 8.9959 _cell_length_c 13.0438 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.7507 _cod_data_source_file nd_013_400_k1.fcf _cod_data_source_block nd_013_400_k1 _shelx_title ' Nd_013_400_k1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.73 _shelx_f_squared_multiplier 1.000 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 2 1 0 976.14 829.60 56.89 o 3 1 0 7701.88 5734.23 54.95 o 4 1 0 9387.78 7571.19 72.23 o 5 1 0 10815.80 8949.42 85.54 o 8 1 0 14111.57 13412.52 150.80 o 9 1 0 0.89 14.60 4.52 o 0 2 0 413.46 640.97 56.67 o 1 2 0 3819.25 4244.20 98.40 o 2 2 0 34730.81 34182.71 1555.01 o 3 2 0 8009.65 8041.61 397.91 o 4 2 0 276.98 320.07 31.66 o 5 2 0 14485.33 12700.31 1614.35 o 7 2 0 9116.93 8085.82 95.58 o 8 2 0 6928.71 5013.26 65.00 o 9 2 0 5268.72 5751.20 116.71 o 10 2 0 29.19 34.75 9.17 o 1 3 0 8323.13 8601.80 150.69 o 2 3 0 98.87 141.71 7.18 o 3 3 0 6131.40 6739.02 810.46 o 4 3 0 890.67 728.50 138.92 o 5 3 0 1628.09 1200.38 174.62 o 6 3 0 1320.49 848.18 296.18 o 7 3 0 6240.39 6564.62 81.89 o 0 4 0 57.19 139.26 15.63 o 1 4 0 260.68 328.43 15.10 o 2 4 0 38.08 60.37 7.67 o 3 4 0 989.10 977.54 91.98 o 4 4 0 13737.97 13464.36 1601.02 o 5 4 0 867.96 933.70 79.65 o 6 4 0 9308.74 10190.59 184.71 o 7 4 0 177.25 212.05 53.10 o 9 4 0 133.73 115.68 8.69 o 10 4 0 352.26 131.66 19.64 o 1 5 0 28479.42 29271.80 606.69 o 2 5 0 1099.68 1186.04 89.98 o 3 5 0 3358.22 3382.07 119.69 o 4 5 0 2758.48 3004.37 236.45 o 6 5 0 1115.21 1157.60 91.88 o 8 5 0 217.13 175.01 77.06 o 9 5 0 0.05 28.10 6.72 o 10 5 0 41.91 36.04 7.88 o 0 6 0 902.07 932.65 91.56 o 1 6 0 99.39 99.30 7.98 o 2 6 0 402.73 503.48 31.41 o 3 6 0 64.20 76.38 7.04 o 4 6 0 17575.70 17254.48 1848.78 o 5 6 0 1303.69 1371.54 164.58 o 6 6 0 862.67 800.07 39.17 o 7 6 0 2681.01 2315.53 319.53 o 8 6 0 1613.00 1653.57 89.50 o 9 6 0 3149.33 3268.89 95.42 o 10 6 0 311.73 227.26 40.57 o 1 7 0 3743.70 2791.81 57.98 o 2 7 0 5529.06 5688.68 90.10 o 3 7 0 3876.26 4317.17 85.02 o 4 7 0 16092.76 16058.11 851.54 o 5 7 0 144.28 218.83 28.94 o 6 7 0 13679.36 13209.59 1219.04 o 7 7 0 78.61 88.82 14.93 o 8 7 0 10519.03 9668.22 267.77 o 9 7 0 172.87 157.22 28.16 o 0 8 0 9670.70 10015.85 122.31 o 1 8 0 138.66 171.96 19.99 o 2 8 0 36686.15 39082.28 386.19 o 3 8 0 63.54 52.79 11.21 o 4 8 0 7395.05 7033.27 92.96 o 6 8 0 11370.32 11031.45 962.71 o 8 8 0 663.12 573.02 90.20 o 1 9 0 11260.91 11278.80 285.68 o 2 9 0 1986.57 1453.58 189.24 o 3 9 0 16588.50 16458.21 453.80 o 4 9 0 4893.85 5016.60 104.15 o 5 9 0 3350.22 3199.98 98.30 o 6 9 0 4425.04 4311.82 310.53 o 7 9 0 185.66 137.33 24.42 o 0 10 0 9740.86 9252.71 267.28 o 1 10 0 83.57 106.94 15.95 o 2 10 0 43.87 61.77 12.31 o 3 10 0 474.69 463.20 29.13 o 4 10 0 2947.58 3008.67 93.47 o 5 10 0 1524.02 798.12 289.15 o 6 10 0 39.88 21.57 6.85 o 1 11 0 6577.12 6704.38 156.01 o 2 11 0 495.63 460.08 59.89 o 3 11 0 955.86 946.57 51.45 o 4 11 0 1590.65 1519.74 50.95 o -10 1 1 1469.16 1629.57 74.62 o -9 1 1 2594.25 2665.82 79.49 o -8 1 1 368.95 258.04 15.38 o -7 1 1 5387.04 4744.23 89.90 o -1 1 1 7.04 39.61 4.18 o 1 1 1 5.69 25.06 5.08 o 2 1 1 2254.54 2472.68 14.40 o 3 1 1 9021.79 7850.30 71.96 o 4 1 1 182.74 148.72 10.72 o 5 1 1 7288.06 6189.86 60.83 o 6 1 1 153.53 168.21 12.92 o 9 1 1 3323.21 2515.55 74.10 o -10 2 1 3137.55 2672.66 260.92 o -9 2 1 4.84 12.97 3.40 o -8 2 1 2929.60 2980.37 90.15 o -7 2 1 1168.01 975.13 41.00 o -4 2 1 1951.55 1864.00 209.09 o -3 2 1 2540.32 1915.92 198.97 o -2 2 1 1552.05 1670.51 78.67 o -1 2 1 33139.96 36933.21 1387.51 o 0 2 1 19.56 40.44 7.39 o 1 2 1 34863.98 38124.68 1048.23 o 2 2 1 975.40 1064.64 29.45 o 3 2 1 1577.63 1191.51 23.67 o 4 2 1 1757.00 1613.61 30.60 o 5 2 1 10668.83 8998.95 419.33 o 8 2 1 2434.80 1748.42 70.82 o 9 2 1 0.62 0.87 8.53 o 10 2 1 2283.17 1773.44 81.91 o 11 2 1 179.24 155.02 23.51 o -10 3 1 111.28 108.64 9.30 o -9 3 1 7902.99 7786.90 480.81 o -8 3 1 27.73 10.98 21.51 o -7 3 1 10386.27 9642.94 315.98 o -6 3 1 12344.91 11085.05 1498.38 o -5 3 1 12398.45 11689.06 2357.04 o -4 3 1 4064.76 4001.74 574.77 o -2 3 1 31762.23 32710.94 1750.28 o -1 3 1 550.13 558.64 13.70 o 0 3 1 22380.66 23675.99 410.98 o 1 3 1 279.88 263.33 9.12 o 2 3 1 33708.25 36113.37 805.75 o 3 3 1 10194.47 10917.02 290.78 o 4 3 1 5684.43 5117.79 110.29 o 5 3 1 12652.76 11314.19 1667.50 o 6 3 1 10921.86 10692.60 193.78 o 7 3 1 8861.71 7829.94 776.17 o 8 3 1 378.89 380.93 15.39 o 9 3 1 7324.18 7689.58 571.81 o 10 3 1 40.62 28.55 7.88 o -10 4 1 6083.78 7231.18 194.90 o -9 4 1 2.96 15.32 4.39 o -8 4 1 7603.45 7877.02 238.99 o -7 4 1 738.21 845.89 38.78 o -6 4 1 11324.82 10668.51 1612.41 o -5 4 1 8397.13 8341.12 972.36 o -4 4 1 6443.48 7207.90 131.97 o -3 4 1 23550.48 28522.58 250.73 o -2 4 1 2439.63 2666.20 114.87 o -1 4 1 39851.29 44944.96 1516.92 o 0 4 1 4.03 26.96 3.35 o 1 4 1 36970.81 33995.38 4630.85 o 2 4 1 2731.02 2703.43 89.26 o 3 4 1 24757.33 25683.00 1503.25 o 4 4 1 5151.06 4884.09 373.84 o 5 4 1 8329.58 8158.99 968.30 o 6 4 1 13248.02 13716.02 246.75 o 7 4 1 58.90 42.54 15.37 o 8 4 1 8035.76 7840.32 1017.66 o 9 4 1 42.97 47.84 13.05 o 10 4 1 7585.43 9156.19 253.19 o -10 5 1 158.42 68.60 11.63 o -9 5 1 5384.03 6089.23 176.41 o -8 5 1 1723.16 1850.71 254.96 o -7 5 1 8328.50 7915.73 628.34 o -6 5 1 352.24 283.37 16.41 o -5 5 1 5508.78 5639.70 586.74 o -4 5 1 17110.33 16890.64 1266.02 o -3 5 1 6606.94 6610.97 123.24 o -2 5 1 17563.89 18612.41 542.83 o -1 5 1 69.20 82.63 18.99 o 0 5 1 15584.75 14732.59 275.79 o 1 5 1 275.74 267.15 16.29 o 2 5 1 17618.21 18132.38 557.45 o 3 5 1 6622.12 6782.86 210.39 o 4 5 1 11965.49 12122.51 1111.63 o 5 5 1 5876.79 6579.59 123.23 o 6 5 1 1527.10 1582.65 64.55 o 8 5 1 1831.30 1706.50 78.91 o 9 5 1 5661.54 4007.55 118.19 o -10 6 1 2008.66 2180.01 67.65 o -9 6 1 456.82 353.14 75.98 o -8 6 1 2201.38 2281.28 314.82 o -6 6 1 3489.93 3427.92 738.76 o -5 6 1 7047.53 7220.83 502.08 o -4 6 1 686.78 777.08 44.06 o -3 6 1 20690.02 20875.90 403.58 o -2 6 1 1050.79 978.08 49.95 o -1 6 1 19304.90 19877.53 249.88 o 0 6 1 3.23 25.42 8.53 o 1 6 1 21069.06 22122.95 226.62 o 2 6 1 493.66 641.10 96.29 o 3 6 1 24140.56 25065.79 891.81 o 4 6 1 1171.39 1210.54 115.43 o 5 6 1 7105.33 7184.93 625.16 o 6 6 1 2154.43 2237.07 181.78 o 7 6 1 1771.22 1586.67 76.20 o 8 6 1 1781.41 1385.38 67.52 o -9 7 1 2007.62 1974.00 65.46 o -8 7 1 104.77 95.21 15.24 o -7 7 1 2899.75 2811.15 69.88 o -6 7 1 605.98 597.72 54.93 o -5 7 1 3973.17 4263.01 200.03 o -4 7 1 49.45 31.55 14.02 o -3 7 1 1899.58 1914.97 46.50 o -2 7 1 5107.46 4626.66 212.34 o -1 7 1 359.45 382.38 28.50 o 0 7 1 83.20 78.08 8.36 o 1 7 1 378.47 328.88 18.90 o 2 7 1 3859.65 4062.12 68.99 o 3 7 1 1801.87 1518.97 417.79 o 4 7 1 360.47 393.85 31.72 o 5 7 1 3875.07 3333.80 558.11 o 6 7 1 73.13 112.47 17.76 o 7 7 1 3004.93 3170.02 332.06 o 8 7 1 212.44 168.77 16.86 o 9 7 1 2558.62 2306.59 72.60 o -8 8 1 211.86 147.79 28.42 o -7 8 1 0.92 23.12 8.40 o -6 8 1 46.57 43.70 8.44 o -5 8 1 37.42 34.22 17.24 o -4 8 1 155.99 79.10 47.41 o -3 8 1 484.06 434.56 28.56 o -2 8 1 10.73 17.91 18.15 o -1 8 1 405.46 387.79 20.69 o 0 8 1 10.04 19.88 4.62 o 1 8 1 415.86 426.90 51.82 o 2 8 1 126.02 130.88 16.89 o 3 8 1 1131.27 1161.18 35.65 o 4 8 1 26.70 47.15 6.96 o 5 8 1 78.68 115.99 31.58 o 6 8 1 273.72 281.04 72.67 o 7 8 1 11.87 25.86 6.33 o 8 8 1 237.34 210.62 25.22 o -7 9 1 404.97 268.49 48.71 o -6 9 1 74.09 56.09 10.46 o -5 9 1 497.15 240.60 183.88 o -4 9 1 25.59 5.30 6.46 o -3 9 1 252.78 231.74 20.32 o -2 9 1 1072.03 1160.67 46.46 o -1 9 1 38.71 33.11 7.10 o 0 9 1 889.12 957.13 73.56 o 1 9 1 89.50 77.84 31.39 o 2 9 1 457.03 496.98 27.99 o 3 9 1 82.29 110.77 14.99 o 4 9 1 35.31 44.40 7.35 o 5 9 1 558.53 531.51 49.43 o 6 9 1 8.49 13.35 3.37 o 7 9 1 705.62 504.28 89.69 o -6 10 1 1003.20 867.87 65.41 o -5 10 1 732.23 583.65 101.84 o -4 10 1 684.39 575.36 63.71 o -3 10 1 2799.38 2772.54 110.01 o -2 10 1 268.02 280.94 24.67 o -1 10 1 2312.67 2529.28 137.87 o 0 10 1 15.38 20.97 6.21 o 1 10 1 2970.57 3099.37 226.46 o 2 10 1 670.17 692.46 58.16 o 3 10 1 2478.22 2534.11 89.61 o 4 10 1 525.72 445.71 58.41 o 5 10 1 597.83 512.13 98.34 o 6 10 1 1653.90 1329.96 81.47 o -4 11 1 4088.07 4068.34 213.50 o -3 11 1 1442.53 1377.47 71.58 o -2 11 1 3845.14 3642.52 364.52 o -1 11 1 67.84 57.28 14.40 o 0 11 1 6199.82 6531.48 260.00 o 1 11 1 24.30 14.45 12.53 o 2 11 1 4605.83 4646.70 486.89 o 3 11 1 1763.95 1587.63 47.60 o 4 11 1 4900.96 4533.19 129.36 o -10 0 2 41.61 32.42 8.40 o -1 0 2 4002.10 4616.72 40.74 o 0 0 2 12595.47 12250.16 106.04 o 1 0 2 3600.51 2388.82 21.64 o 2 0 2 94652.38 62131.47 4195.83 o 6 0 2 3169.36 2299.32 43.57 o 7 0 2 15064.60 13655.73 241.34 o -10 1 2 6065.79 4280.64 124.99 o -2 1 2 77.09 88.76 5.94 o -1 1 2 26603.63 31794.19 457.02 o 0 1 2 0.95 71.30 12.76 o 1 1 2 25221.92 25449.25 266.63 o 2 1 2 41.52 69.66 5.10 o 4 1 2 7132.74 6662.62 62.49 o 5 1 2 7634.41 5881.88 57.19 o 6 1 2 6487.50 4132.73 76.16 o 7 1 2 7894.33 5761.59 105.11 o 8 1 2 10451.27 8228.83 159.73 o -9 2 2 2241.52 2660.77 81.01 o -8 2 2 2211.02 2220.46 88.79 o -5 2 2 9355.04 9721.53 90.90 o -3 2 2 3571.68 3590.84 423.93 o -2 2 2 13472.99 13843.62 935.36 o -1 2 2 3993.43 4274.22 109.54 o 0 2 2 136702.02 135779.92 9526.42 o 1 2 2 3846.03 4215.25 85.47 o 2 2 2 10956.37 11211.01 376.00 o 3 2 2 2882.42 2800.85 77.60 o 5 2 2 10095.27 7519.15 73.05 o 6 2 2 139.47 78.40 19.40 o 8 2 2 2148.47 2236.12 90.60 o 9 2 2 2586.78 2114.35 290.75 o 10 2 2 1758.94 2248.31 309.14 o 11 2 2 850.38 1081.56 37.48 o -9 3 2 13.76 10.69 3.14 o -8 3 2 4637.05 5054.40 69.78 o -7 3 2 45.72 24.87 5.02 o -6 3 2 2356.47 2368.97 157.16 o -5 3 2 1696.93 1789.69 172.16 o -4 3 2 1364.98 1358.72 188.51 o -3 3 2 6153.82 6755.53 465.62 o -2 3 2 602.16 672.91 18.90 o -1 3 2 1398.82 1667.82 31.58 o 0 3 2 0.75 18.22 3.16 o 1 3 2 640.16 808.52 21.24 o 2 3 2 1009.02 1112.13 27.86 o 3 3 2 7266.51 8185.73 194.61 o 4 3 2 846.76 749.77 29.89 o 5 3 2 2115.11 2079.92 156.97 o 6 3 2 1939.20 1935.53 277.93 o 7 3 2 136.76 100.46 16.22 o 8 3 2 3792.15 2188.10 89.56 o 9 3 2 27.85 41.34 15.63 o 11 3 2 0.97 16.15 6.33 o -10 4 2 5.46 16.15 4.91 o -9 4 2 2.49 23.38 6.72 o -8 4 2 1431.64 1560.76 64.79 o -7 4 2 614.45 690.30 32.18 o -6 4 2 480.53 439.66 23.78 o -5 4 2 348.23 450.96 28.69 o -4 4 2 5835.20 5991.24 850.86 o -3 4 2 2003.37 2104.42 101.57 o -2 4 2 2488.88 2611.39 110.47 o -1 4 2 438.66 559.62 24.99 o 0 4 2 254.25 274.24 20.80 o 1 4 2 197.93 239.33 10.38 o 2 4 2 2988.22 3106.97 61.88 o 3 4 2 1671.68 1749.53 57.60 o 4 4 2 6180.42 5872.72 499.75 o 5 4 2 205.39 214.82 25.30 o 6 4 2 855.40 1026.01 46.28 o 7 4 2 398.90 420.87 37.09 o 9 4 2 30.10 26.80 7.69 o 10 4 2 81.57 65.88 15.11 o -10 5 2 677.40 829.42 30.89 o -8 5 2 2151.28 2309.56 72.59 o -6 5 2 3343.27 3322.11 715.87 o -5 5 2 85.15 119.46 29.58 o -4 5 2 6725.02 6899.45 609.07 o -3 5 2 2141.27 2201.18 130.95 o -1 5 2 593.98 489.97 30.25 o 0 5 2 13.90 35.35 13.83 o 1 5 2 1074.97 1027.44 50.25 o 2 5 2 2395.63 2305.35 32.66 o 4 5 2 5744.80 5719.21 355.32 o 5 5 2 21.54 43.59 37.59 o 6 5 2 3181.68 3541.46 139.03 o 7 5 2 692.08 754.56 59.84 o 9 5 2 373.87 316.50 85.73 o 10 5 2 496.11 446.18 75.20 o -10 6 2 202.18 134.23 26.10 o -9 6 2 2246.64 2592.02 77.37 o -7 6 2 2158.70 1247.62 426.98 o -6 6 2 8422.91 8355.08 374.48 o -5 6 2 380.79 369.49 18.19 o -4 6 2 37.36 32.10 10.53 o -3 6 2 69.92 51.70 27.58 o -2 6 2 7684.30 7725.07 101.34 o -1 6 2 5.24 21.98 13.63 o 0 6 2 5632.82 5880.92 64.11 o 1 6 2 6.44 20.28 2.89 o 2 6 2 7900.47 8322.19 270.00 o 3 6 2 16.27 19.68 4.89 o 4 6 2 24.18 36.49 6.01 o 5 6 2 340.69 355.97 22.96 o 6 6 2 9471.72 9138.02 1158.82 o 7 6 2 1960.93 2178.85 301.08 o 8 6 2 235.91 184.18 39.02 o -9 7 2 11.47 9.04 4.39 o -8 7 2 4455.32 4621.55 137.38 o -7 7 2 539.28 321.13 52.72 o -6 7 2 6646.37 6382.85 155.49 o -5 7 2 5021.35 4765.08 69.94 o -4 7 2 7304.87 7651.60 69.07 o -3 7 2 18200.47 18241.45 207.55 o -2 7 2 3898.08 3770.67 577.04 o -1 7 2 20180.50 21140.85 266.60 o 0 7 2 35.63 44.73 5.61 o 1 7 2 20077.50 21262.73 357.63 o 2 7 2 3259.23 3448.04 78.34 o 3 7 2 16823.89 17283.85 356.48 o 4 7 2 8057.68 8535.42 443.20 o 5 7 2 4204.83 4771.42 67.55 o 6 7 2 7061.44 6928.22 1027.50 o 7 7 2 413.06 371.41 61.25 o 8 7 2 6054.57 5904.18 724.73 o 9 7 2 77.43 54.47 8.81 o -8 8 2 761.58 737.58 80.39 o -7 8 2 5481.16 4871.11 149.17 o -6 8 2 392.30 434.15 50.91 o -5 8 2 4006.74 3833.26 80.06 o -4 8 2 11135.23 11173.49 136.95 o -3 8 2 798.90 810.38 106.64 o -2 8 2 1806.90 1822.53 70.19 o -1 8 2 975.91 987.42 33.08 o 0 8 2 13001.33 12792.59 137.46 o 1 8 2 846.11 948.13 45.19 o 2 8 2 2230.67 2292.55 78.38 o 3 8 2 752.72 885.82 130.42 o 4 8 2 13082.20 13645.43 523.18 o 5 8 2 3429.09 3518.35 162.12 o 6 8 2 470.11 477.46 52.33 o 7 8 2 4588.81 4541.84 630.03 o 8 8 2 1812.65 1841.50 354.00 o -7 9 2 766.00 489.44 77.16 o -6 9 2 5194.31 4915.23 137.85 o -4 9 2 6169.20 6469.85 188.50 o -3 9 2 3584.22 3834.95 372.22 o -2 9 2 1514.75 1724.61 79.62 o -1 9 2 13954.08 14114.95 148.00 o 0 9 2 32.97 56.90 60.78 o 1 9 2 13580.01 13251.60 924.94 o 2 9 2 1937.67 1575.71 207.67 o 3 9 2 3964.73 4148.32 94.41 o 4 9 2 5366.38 5874.33 211.23 o 5 9 2 1261.58 1083.39 53.40 o 6 9 2 5553.06 5497.27 730.59 o 7 9 2 788.17 534.92 83.43 o -6 10 2 4942.16 4496.45 128.33 o -5 10 2 742.44 678.51 56.48 o -4 10 2 4121.25 4094.28 206.93 o -3 10 2 212.00 274.66 35.66 o 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