#------------------------------------------------------------------------------ #$Date: 2021-03-09 11:12:47 +0200 (Tue, 09 Mar 2021) $ #$Revision: 262929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/09/1560973.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_1560973 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7420 _cell_length_b 8.9869 _cell_length_c 12.9436 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file nd_013_410_t2.fcf _cod_data_source_block nd_013_410_t2 _shelx_title ' Nd_013_410_t2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.25 _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 0 0 69095.63 44044.39 2687.04 o 3 0 0 3976.03 3021.21 29.76 o 4 0 0 62873.37 49241.61 3400.94 o 5 0 0 8308.64 7924.61 99.13 o 6 0 0 16280.40 18040.27 244.73 o 8 0 0 7201.78 6768.31 158.50 o 2 1 0 938.51 917.21 23.09 o 3 1 0 7674.96 6381.25 137.66 o 4 1 0 9265.32 7581.15 333.98 o 5 1 0 11470.21 8828.56 110.82 o 7 1 0 4180.33 3795.37 91.54 o 8 1 0 14753.71 15610.90 293.80 o 9 1 0 0.67 12.24 5.47 o 0 2 0 413.64 660.41 24.46 o 1 2 0 3838.60 4779.87 134.40 o 2 2 0 35102.42 43298.95 1442.51 o 3 2 0 8346.26 8607.16 185.79 o 5 2 0 14962.55 13312.75 448.01 o 6 2 0 1076.83 1007.31 62.88 o 8 2 0 7731.63 6930.73 530.08 o 9 2 0 5661.49 6223.00 184.45 o 10 2 0 34.97 49.07 10.57 o 1 3 0 8726.99 9049.11 293.74 o 2 3 0 99.67 163.17 7.10 o 3 3 0 6309.21 7003.78 183.39 o 4 3 0 879.46 879.44 51.94 o 5 3 0 1534.33 1038.28 141.30 o 6 3 0 1455.66 1146.37 41.94 o 7 3 0 6650.96 6174.09 156.83 o 0 4 0 52.06 238.75 24.24 o 1 4 0 259.76 323.81 6.80 o 2 4 0 58.22 106.67 12.47 o 3 4 0 1010.77 1015.25 23.09 o 4 4 0 13730.63 16267.00 225.55 o 5 4 0 972.44 855.56 61.25 o 6 4 0 10190.68 9401.07 386.55 o 7 4 0 236.42 251.77 24.81 o 8 4 0 1201.76 1128.43 207.34 o 9 4 0 98.80 32.32 7.49 o 10 4 0 503.88 515.82 76.00 o 1 5 0 29284.90 35318.84 1051.74 o 2 5 0 1116.53 1200.66 90.04 o 3 5 0 3470.25 3896.03 134.74 o 4 5 0 2921.03 3136.10 237.70 o 5 5 0 3956.02 3773.08 275.44 o 6 5 0 1285.35 1360.64 85.98 o 7 5 0 2080.11 1739.88 513.45 o 8 5 0 250.48 177.27 48.50 o 9 5 0 3.59 17.73 7.78 o 10 5 0 46.92 35.41 7.72 o 0 6 0 1037.92 993.00 78.35 o 1 6 0 103.11 102.07 15.87 o 2 6 0 458.91 517.80 44.83 o 3 6 0 74.69 50.07 15.16 o 4 6 0 18746.54 20505.21 1320.12 o 5 6 0 1410.66 1536.49 75.38 o 6 6 0 897.56 869.61 116.29 o 7 6 0 2966.04 2559.42 463.06 o 8 6 0 1910.66 1863.52 79.11 o 9 6 0 3879.94 3696.19 94.33 o 10 6 0 320.24 178.49 36.16 o 1 7 0 4296.01 4282.96 49.40 o 2 7 0 5977.44 6698.97 292.02 o 3 7 0 4329.55 4874.26 277.17 o 4 7 0 17574.59 19530.94 1128.81 o 5 7 0 181.95 166.18 17.02 o 6 7 0 15237.53 15366.27 856.72 o 7 7 0 125.54 105.25 25.39 o 8 7 0 12163.50 10997.24 607.35 o 9 7 0 231.91 199.34 19.00 o 0 8 0 10866.03 11643.15 272.26 o 1 8 0 163.48 182.05 25.64 o 2 8 0 40279.52 48337.77 2680.42 o 3 8 0 61.16 73.39 14.46 o 4 8 0 7966.34 8908.56 442.38 o 5 8 0 1551.29 1567.78 215.00 o 6 8 0 13347.42 12821.02 757.17 o 7 8 0 3019.14 2899.04 233.32 o 8 8 0 874.97 748.24 34.98 o 1 9 0 12585.61 12787.29 264.80 o 2 9 0 2275.71 2605.49 89.72 o 3 9 0 18582.56 18429.14 1235.82 o 4 9 0 5718.15 6134.48 275.61 o 5 9 0 3823.50 4185.54 100.17 o 6 9 0 5258.64 4925.32 348.66 o 7 9 0 215.64 133.50 13.82 o 0 10 0 10754.96 10509.03 284.48 o 1 10 0 99.56 101.19 22.84 o 2 10 0 53.34 93.39 12.35 o 3 10 0 565.36 538.87 68.59 o 4 10 0 3530.28 3673.98 375.62 o 5 10 0 1810.45 1619.77 144.06 o 6 10 0 37.52 44.03 14.07 o 1 11 0 7927.30 7795.69 343.23 o 2 11 0 567.82 597.47 41.74 o 3 11 0 1264.18 1262.67 171.53 o 4 11 0 1919.61 1943.85 90.51 o -8 1 1 290.51 134.42 100.11 o -7 1 1 6901.58 7779.04 179.18 o -6 1 1 89.32 100.78 8.20 o -5 1 1 7442.18 6075.57 87.46 o -4 1 1 143.30 123.25 12.58 o -3 1 1 8910.71 8445.56 694.95 o -2 1 1 2311.46 2680.64 117.55 o -1 1 1 5.48 30.59 1.42 o 1 1 1 4.61 35.95 5.29 o 2 1 1 2443.19 2543.04 157.06 o 3 1 1 8399.92 8126.87 242.05 o 4 1 1 95.02 97.38 13.90 o 6 1 1 31.25 34.10 4.87 o 8 1 1 193.92 105.14 45.71 o 9 1 1 3132.41 2953.03 91.21 o -9 2 1 1.33 1.43 4.75 o -8 2 1 2849.05 2958.36 71.10 o -6 2 1 3452.21 3222.65 35.94 o -4 2 1 1872.95 1752.71 65.80 o -3 2 1 1737.95 1384.89 22.56 o -2 2 1 1111.53 1234.26 14.31 o -1 2 1 34583.35 46552.35 1017.76 o 0 2 1 21.93 24.22 3.80 o 1 2 1 33774.86 41589.93 2500.77 o 3 2 1 2292.46 1632.83 18.66 o 4 2 1 2029.33 1716.58 34.35 o 6 2 1 4366.78 3538.99 104.63 o 8 2 1 3053.30 3675.67 89.57 o 9 2 1 6.02 5.85 6.00 o 10 2 1 3340.25 3988.24 112.13 o -9 3 1 8128.59 8302.66 223.54 o 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8705.36 400.67 o 6 4 1 12084.21 11477.50 597.96 o 7 4 1 727.14 829.91 99.24 o 8 4 1 8044.00 8086.74 279.79 o 9 4 1 6.04 32.44 8.79 o 10 4 1 6771.38 8316.91 356.28 o -10 5 1 156.86 99.00 13.19 o -9 5 1 5943.19 6189.67 189.21 o -8 5 1 2072.03 1858.69 64.23 o -7 5 1 10219.88 9555.54 614.84 o -6 5 1 1394.81 1328.42 89.89 o -5 5 1 5973.14 6299.93 375.88 o -4 5 1 13982.42 15678.88 201.14 o -3 5 1 6908.07 7711.86 378.67 o -2 5 1 18128.40 21081.88 566.39 o -1 5 1 236.48 212.58 20.66 o 0 5 1 16406.39 17253.31 149.42 o 1 5 1 105.01 98.05 46.06 o 2 5 1 18494.94 21130.70 1093.36 o 3 5 1 6704.66 7620.74 311.45 o 4 5 1 16849.53 15776.82 220.48 o 5 5 1 5904.25 5601.84 268.64 o 6 5 1 561.87 563.06 71.28 o 7 5 1 9131.65 8954.23 248.91 o 8 5 1 1999.63 1970.10 58.41 o 9 5 1 6141.01 5931.54 299.71 o 10 5 1 288.19 269.26 31.03 o -10 6 1 1389.83 914.94 60.94 o -9 6 1 854.23 797.96 62.58 o -8 6 1 2026.01 1998.14 228.67 o -7 6 1 1723.85 1972.57 174.18 o -6 6 1 2560.92 2691.77 163.75 o -5 6 1 7585.07 8391.44 593.64 o -4 6 1 1205.41 1208.71 134.85 o -3 6 1 24763.20 28503.08 1218.73 o -2 6 1 619.24 762.92 57.39 o -1 6 1 21512.78 25743.90 366.78 o 0 6 1 13.40 31.28 4.18 o 1 6 1 21116.48 23938.95 399.63 o 2 6 1 1057.81 1170.34 88.12 o 3 6 1 22407.69 25495.36 1077.91 o 4 6 1 807.38 911.65 95.17 o 5 6 1 7622.81 7855.92 380.71 o 6 6 1 3612.57 3486.49 106.54 o 7 6 1 1474.24 1539.41 112.31 o 8 6 1 2449.07 2448.05 141.32 o 9 6 1 761.30 586.00 62.39 o 10 6 1 2119.62 1768.27 99.38 o -9 7 1 2826.84 2680.71 92.48 o -8 7 1 202.70 182.15 24.78 o -7 7 1 3431.38 3565.96 275.31 o -6 7 1 172.96 132.03 17.64 o -5 7 1 4190.01 4226.49 382.01 o -4 7 1 292.07 407.41 50.07 o -3 7 1 1782.05 2025.91 178.76 o -2 7 1 4430.15 4915.65 492.95 o -1 7 1 452.08 415.12 34.23 o 0 7 1 104.12 109.15 21.69 o 1 7 1 357.13 396.76 35.35 o 2 7 1 5350.35 5543.77 284.56 o 3 7 1 2173.49 2063.24 107.33 o 4 7 1 92.80 93.20 24.84 o 5 7 1 4378.69 4754.99 387.90 o 6 7 1 490.28 547.78 56.57 o 7 7 1 3311.36 3283.78 175.92 o 8 7 1 131.90 117.73 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4158.26 4008.41 125.93 o -7 3 2 114.60 93.25 9.27 o -6 3 2 1971.77 1796.79 22.08 o -5 3 2 2377.40 2139.75 191.02 o -4 3 2 918.84 823.27 27.48 o -3 3 2 7091.05 8255.99 336.73 o 0 3 2 0.25 23.46 4.59 o 2 3 2 641.62 857.21 17.29 o 4 3 2 1261.43 1207.04 68.07 o 5 3 2 1756.06 1626.03 67.33 o 6 3 2 2280.52 2259.94 73.79 o 7 3 2 34.36 37.66 8.76 o 8 3 2 5100.09 4662.20 672.30 o 9 3 2 18.34 16.87 8.55 o 10 3 2 3502.51 4485.82 195.34 o -9 4 2 49.69 43.10 17.23 o -8 4 2 2156.01 2216.60 78.11 o -7 4 2 496.52 417.23 39.70 o -6 4 2 771.53 710.65 108.72 o -5 4 2 256.51 237.29 10.84 o -4 4 2 6027.41 6710.55 294.02 o -3 4 2 1749.57 1960.41 73.55 o -2 4 2 2963.26 3144.66 31.86 o -1 4 2 214.14 348.05 22.36 o 0 4 2 241.18 274.51 24.43 o 1 4 2 412.92 512.62 27.74 o 2 4 2 2766.84 2794.47 71.97 o 3 4 2 2074.69 2101.10 63.91 o 4 4 2 6212.52 6164.12 343.68 o 5 4 2 362.76 389.70 18.79 o 6 4 2 512.16 544.22 50.41 o 7 4 2 668.39 454.03 177.08 o 8 4 2 1661.07 1624.88 69.04 o 9 4 2 9.42 9.98 5.58 o 10 4 2 16.91 9.51 7.96 o -10 5 2 523.16 322.44 46.74 o -9 5 2 489.34 454.93 76.59 o -7 5 2 935.23 993.43 166.13 o -6 5 2 3270.73 3278.86 189.03 o -5 5 2 39.30 33.60 6.56 o -4 5 2 6269.79 6671.27 309.35 o -3 5 2 2782.16 3047.53 97.36 o -2 5 2 2420.83 2653.94 51.92 o -1 5 2 1020.04 787.00 18.61 o 0 5 2 16.68 17.84 3.36 o 1 5 2 656.52 610.58 16.92 o 2 5 2 2130.75 2361.22 120.97 o 3 5 2 2352.36 2527.22 90.21 o 4 5 2 7093.35 6949.28 478.22 o 5 5 2 83.72 74.00 17.61 o 6 5 2 3646.28 3667.66 83.45 o 7 5 2 1467.16 1427.95 56.87 o 9 5 2 892.01 939.81 124.60 o 10 5 2 777.87 757.54 202.65 o -9 6 2 2179.63 2294.73 134.98 o -8 6 2 351.26 267.36 29.93 o -7 6 2 2234.64 2420.06 339.68 o -6 6 2 9643.22 9965.48 876.19 o -5 6 2 353.27 371.33 47.08 o -4 6 2 31.78 45.76 10.08 o -3 6 2 16.77 16.68 5.37 o -2 6 2 8462.11 9519.30 421.15 o -1 6 2 6.34 7.09 7.60 o 0 6 2 5936.12 6698.76 70.64 o 1 6 2 5.67 14.02 3.81 o 2 6 2 8392.53 9129.89 439.48 o 3 6 2 47.73 61.01 10.46 o 4 6 2 33.51 56.55 38.68 o 5 6 2 376.74 371.53 76.00 o 6 6 2 10028.53 9266.29 461.19 o 7 6 2 2387.99 2351.90 70.40 o 8 6 2 713.02 633.35 66.29 o 9 6 2 2360.85 2521.27 81.19 o -9 7 2 62.14 55.40 15.86 o -8 7 2 6446.54 6099.36 391.25 o -7 7 2 486.48 426.12 51.85 o -6 7 2 7777.78 7854.56 547.13 o -5 7 2 4947.41 4833.52 500.94 o -4 7 2 8765.52 9658.25 527.93 o -3 7 2 18490.00 20541.97 1124.25 o -2 7 2 3735.96 3825.28 96.21 o -1 7 2 21282.20 24247.24 424.14 o 0 7 2 32.64 29.85 7.01 o 1 7 2 22201.16 25617.37 1319.49 o 2 7 2 3827.95 4259.34 194.33 o 3 7 2 19167.11 20891.23 787.76 o 4 7 2 8047.35 9028.95 328.63 o 5 7 2 5152.55 5340.61 351.66 o 6 7 2 7643.72 7665.63 401.36 o 7 7 2 535.38 565.45 59.03 o 8 7 2 5516.34 5115.72 254.81 o 9 7 2 59.22 36.96 5.85 o -8 8 2 1688.32 1678.61 118.76 o -7 8 2 5332.15 5039.75 466.04 o -6 8 2 509.45 563.45 60.07 o -5 8 2 3942.35 4151.45 509.11 o -4 8 2 14145.29 15892.88 693.80 o -3 8 2 883.92 904.07 113.93 o -2 8 2 2164.32 2479.22 67.15 o -1 8 2 936.99 896.90 103.50 o 0 8 2 13860.07 14319.04 235.20 o 1 8 2 1027.25 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