#------------------------------------------------------------------------------ #$Date: 2021-03-09 11:02:41 +0200 (Tue, 09 Mar 2021) $ #$Revision: 262925 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/09/1560969.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_1560969 _cell_angle_alpha 90.000 _cell_angle_beta 90.224 _cell_angle_gamma 90.000 _cell_length_a 8.7642 _cell_length_b 8.9935 _cell_length_c 13.0370 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file nd_013_390_i1.fcf _cod_data_source_block nd_013_390_i1 _shelx_title ' Nd_013_390_i1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.56 _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 68390.11 32125.87 3306.12 o 3 0 0 3936.18 2456.60 46.89 o 4 0 0 61198.96 40445.11 2630.34 o 5 0 0 7228.03 5371.17 93.74 o 6 0 0 14987.48 13337.78 210.19 o 7 0 0 3908.84 4224.61 78.14 o 8 0 0 5697.98 6755.73 151.77 o 10 0 0 2923.92 4082.42 451.83 o 11 0 0 598.01 540.58 42.38 o 2 1 0 942.95 799.48 46.14 o 3 1 0 7267.24 4537.58 88.29 o 4 1 0 9421.24 6862.42 230.17 o 5 1 0 10388.11 8231.15 205.52 o 6 1 0 8488.06 7043.40 92.16 o 7 1 0 3590.34 3597.78 70.69 o 8 1 0 12786.77 13718.08 209.78 o 9 1 0 1.56 25.76 9.07 o 10 1 0 7564.55 10249.98 257.26 o 11 1 0 3.49 18.45 6.36 o 0 2 0 436.42 624.14 13.98 o 1 2 0 3837.03 4321.76 291.63 o 2 2 0 34710.65 32725.71 6097.08 o 3 2 0 8128.70 6407.87 1028.84 o 4 2 0 245.01 278.47 28.43 o 5 2 0 14274.32 10969.64 663.95 o 6 2 0 946.42 826.26 29.18 o 7 2 0 8379.48 8566.58 147.10 o 8 2 0 6188.11 6759.02 156.63 o 9 2 0 4645.38 5960.03 115.85 o 10 2 0 18.26 25.90 5.66 o 11 2 0 2304.30 3533.23 130.55 o 1 3 0 8517.15 8943.32 429.80 o 2 3 0 83.79 160.53 16.56 o 3 3 0 6118.69 6066.03 807.45 o 4 3 0 806.94 771.42 118.87 o 5 3 0 1414.58 1242.02 157.88 o 6 3 0 1268.30 1184.19 31.28 o 7 3 0 5599.41 5686.15 132.31 o 9 3 0 1934.45 2549.81 141.12 o 11 3 0 30.56 39.54 8.68 o 0 4 0 19.63 199.62 28.79 o 1 4 0 265.36 343.47 23.46 o 2 4 0 38.91 83.42 28.74 o 3 4 0 988.72 1001.50 218.85 o 4 4 0 12731.42 12040.60 2690.67 o 5 4 0 812.10 693.84 79.53 o 6 4 0 9171.72 7772.76 481.40 o 7 4 0 230.86 206.01 24.13 o 8 4 0 979.73 1180.36 68.39 o 9 4 0 131.78 160.07 38.16 o 10 4 0 370.74 502.94 67.19 o 11 4 0 86.69 126.39 22.33 o 1 5 0 29872.13 33452.45 1939.52 o 2 5 0 959.51 1123.44 86.76 o 3 5 0 3250.93 4553.04 531.06 o 4 5 0 2727.13 2771.90 623.25 o 5 5 0 3513.37 3425.61 597.26 o 6 5 0 1011.11 854.94 105.58 o 7 5 0 1818.58 1735.23 99.70 o 8 5 0 177.03 182.58 43.90 o 9 5 0 9.90 25.58 7.75 o 10 5 0 31.83 44.81 11.79 o 0 6 0 1067.30 979.29 36.03 o 1 6 0 113.94 98.07 14.97 o 2 6 0 483.19 560.54 43.29 o 3 6 0 69.78 66.60 22.41 o 4 6 0 17293.26 15237.90 218.07 o 5 6 0 1309.95 1185.00 82.74 o 6 6 0 767.74 728.05 86.54 o 7 6 0 2631.65 1902.18 106.42 o 8 6 0 1597.40 1540.77 146.12 o 9 6 0 2791.19 3249.75 238.95 o 10 6 0 303.57 249.17 42.05 o 1 7 0 4074.43 4516.32 122.68 o 2 7 0 5838.73 5637.41 436.94 o 3 7 0 4197.23 5077.26 481.77 o 4 7 0 16620.91 14807.84 321.20 o 5 7 0 171.18 150.63 30.40 o 6 7 0 13670.44 11138.65 300.89 o 7 7 0 100.49 125.78 31.02 o 8 7 0 10379.33 9635.29 719.90 o 9 7 0 145.23 155.41 23.73 o 0 8 0 10543.99 12046.81 186.21 o 1 8 0 155.21 194.49 12.73 o 2 8 0 38960.00 43478.56 1623.54 o 3 8 0 62.00 50.80 7.32 o 4 8 0 7563.82 8595.46 728.60 o 5 8 0 1505.86 2236.97 126.36 o 6 8 0 11753.64 10470.31 376.72 o 7 8 0 2607.70 2293.90 132.70 o 8 8 0 655.51 608.96 66.45 o 1 9 0 12310.67 13199.74 292.21 o 2 9 0 2371.99 2505.09 116.74 o 3 9 0 17669.14 18139.93 1073.81 o 4 9 0 5242.60 5924.08 350.98 o 5 9 0 3337.02 3872.62 358.89 o 6 9 0 4648.07 5250.49 485.74 o 7 9 0 181.05 155.44 19.41 o 0 10 0 10101.36 11731.41 504.23 o 1 10 0 94.21 110.74 21.93 o 2 10 0 47.78 50.77 12.44 o 3 10 0 514.22 563.54 43.15 o 4 10 0 3504.90 4076.89 177.33 o 5 10 0 1596.49 1742.63 110.46 o 6 10 0 32.23 36.71 8.74 o 1 11 0 7745.42 7463.58 314.83 o 2 11 0 545.32 477.99 42.41 o 3 11 0 1133.46 1164.39 90.74 o 4 11 0 1939.75 1876.16 182.26 o -9 1 1 2305.12 2968.20 164.35 o -8 1 1 481.14 440.16 47.66 o -7 1 1 5265.46 5122.37 208.70 o -6 1 1 15.07 22.70 8.68 o -5 1 1 6641.61 5477.13 173.71 o -4 1 1 81.33 36.45 26.43 o -3 1 1 7959.98 6168.77 849.34 o -2 1 1 2308.61 2330.43 801.96 o -1 1 1 4.59 27.56 7.60 o 1 1 1 1.59 31.88 12.56 o 2 1 1 2317.91 1791.39 195.80 o 3 1 1 9136.54 6967.89 407.59 o 4 1 1 163.10 127.28 9.35 o 5 1 1 7306.42 5493.73 225.14 o 6 1 1 120.51 193.21 17.95 o 7 1 1 6521.20 6061.12 104.02 o 8 1 1 693.53 579.44 56.08 o 9 1 1 3358.36 4347.25 120.32 o 10 1 1 400.72 494.45 50.44 o 11 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600.83 48.73 o 0 3 1 22619.81 24582.70 2183.89 o 1 3 1 210.88 232.28 13.70 o 2 3 1 33481.74 39362.44 2339.36 o 3 3 1 9864.22 7851.48 131.55 o 4 3 1 5429.88 4887.66 654.27 o 5 3 1 12315.45 9127.36 524.84 o 6 3 1 9855.03 8286.35 788.46 o 7 3 1 7804.08 7638.02 381.56 o 8 3 1 395.69 410.39 53.86 o 9 3 1 6552.06 7712.52 214.88 o 10 3 1 18.06 39.85 8.68 o 11 3 1 1857.55 2856.18 107.70 o -10 4 1 5064.31 7124.35 397.90 o -9 4 1 12.24 43.11 13.65 o -8 4 1 6648.76 7482.77 205.65 o -7 4 1 940.04 919.34 62.80 o -6 4 1 10799.86 9956.27 669.63 o -5 4 1 8121.31 7449.93 2088.40 o -4 4 1 6772.77 8217.98 128.43 o -3 4 1 23678.55 17365.09 10144.56 o -2 4 1 2576.87 2110.16 263.88 o -1 4 1 41012.34 44999.57 6474.90 o 0 4 1 0.47 34.02 2.30 o 1 4 1 37362.05 44839.75 3034.37 o 2 4 1 2956.97 2721.26 186.11 o 3 4 1 24584.47 28378.90 2195.41 o 4 4 1 5072.80 3907.13 408.46 o 5 4 1 8444.17 6417.84 73.47 o 6 4 1 12892.45 9208.87 152.88 o 7 4 1 78.35 27.68 14.58 o 8 4 1 7235.39 7631.76 210.04 o 9 4 1 57.45 59.70 15.51 o 10 4 1 6368.53 8669.15 482.74 o -10 5 1 254.14 247.76 32.89 o -8 5 1 1630.23 1827.70 117.99 o -7 5 1 7788.50 7482.98 170.93 o -6 5 1 342.07 291.24 23.20 o -5 5 1 5599.33 5231.11 1347.70 o -3 5 1 6882.44 9153.26 813.15 o -2 5 1 18574.67 20316.59 1420.82 o -1 5 1 78.37 95.86 8.19 o 0 5 1 16445.06 15420.15 1350.54 o 1 5 1 309.26 302.68 28.85 o 2 5 1 17809.45 17020.81 1970.18 o 3 5 1 6768.32 5426.80 720.99 o 5 5 1 5903.88 4615.51 212.28 o 6 5 1 1448.76 1246.93 59.98 o 7 5 1 10006.89 8020.68 182.04 o 8 5 1 1723.88 1646.87 93.57 o 9 5 1 4960.98 5903.58 214.58 o 10 5 1 104.15 87.78 22.80 o -10 6 1 1850.60 2520.47 97.27 o -9 6 1 427.44 447.44 53.08 o -8 6 1 2136.83 2415.91 140.22 o -7 6 1 899.72 1038.66 78.47 o -6 6 1 3514.74 2866.20 186.98 o -5 6 1 7030.04 7050.02 1760.27 o -4 6 1 665.48 758.96 141.85 o -3 6 1 20359.25 21930.64 2468.95 o -2 6 1 1125.02 1107.48 225.31 o -1 6 1 19575.64 23731.29 1006.97 o 0 6 1 12.27 35.31 13.01 o 1 6 1 21961.74 26349.36 806.32 o 2 6 1 484.89 631.63 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143.77 34.90 o 11 0 2 3234.46 5088.38 182.79 o -11 1 2 163.05 155.84 22.34 o -10 1 2 5226.41 7142.12 180.98 o -8 1 2 8465.54 8937.86 150.75 o -7 1 2 8388.15 8028.90 154.13 o -5 1 2 7686.12 6603.98 111.99 o -4 1 2 5831.55 5153.88 605.29 o -3 1 2 14774.46 12401.94 3187.87 o -2 1 2 81.86 79.83 17.36 o -1 1 2 27096.73 25745.75 4405.64 o 0 1 2 3.85 66.90 4.43 o 1 1 2 25097.63 27506.30 2378.89 o 2 1 2 34.14 68.92 9.90 o 3 1 2 12881.10 10923.06 604.46 o 4 1 2 7453.44 5403.01 250.35 o 5 1 2 6993.75 4557.22 209.67 o 6 1 2 5979.24 3899.96 75.77 o 7 1 2 6889.87 5783.87 107.27 o 8 1 2 9366.84 9110.92 204.48 o 9 1 2 453.20 594.05 54.17 o 10 1 2 6214.45 6763.27 197.19 o 11 1 2 54.70 36.75 11.01 o -11 2 2 369.20 534.27 73.24 o -10 2 2 675.47 908.43 98.30 o -9 2 2 1892.37 2697.07 148.44 o -8 2 2 1895.80 2113.93 102.22 o -7 2 2 3601.96 3915.55 183.31 o -6 2 2 717.55 687.44 34.50 o -5 2 2 9172.81 8199.05 1184.91 o -4 2 2 19492.42 18128.43 3335.37 o -3 2 2 3702.69 3049.64 1156.91 o -2 2 2 13931.26 6859.90 113.50 o -1 2 2 3959.82 4283.87 72.29 o 0 2 2 138059.02 206669.20 22119.82 o 1 2 2 3883.16 4725.61 81.85 o 2 2 2 10577.52 11833.97 416.45 o 3 2 2 2673.22 2378.37 179.00 o 4 2 2 20883.46 15960.50 380.83 o 5 2 2 9157.49 6183.50 102.00 o 6 2 2 104.91 86.47 7.07 o 7 2 2 4285.30 3570.55 167.19 o 8 2 2 1694.41 1710.53 83.48 o 9 2 2 2010.64 1701.63 92.70 o 11 2 2 710.81 936.98 92.70 o -11 3 2 7.00 7.75 6.51 o -10 3 2 2885.04 3917.72 282.24 o -9 3 2 22.05 22.86 16.13 o -8 3 2 4462.72 4811.54 226.28 o -7 3 2 43.07 37.52 6.48 o -6 3 2 2399.09 2072.13 102.64 o -5 3 2 1645.52 1657.72 289.70 o -4 3 2 1455.09 1653.74 311.26 o -3 3 2 5908.74 5725.57 2597.54 o -2 3 2 553.61 473.04 107.80 o -1 3 2 1469.73 1515.69 637.79 o 0 3 2 3.60 18.10 1.72 o 1 3 2 605.58 760.99 16.14 o 2 3 2 1077.51 1200.93 35.96 o 3 3 2 7063.50 8162.40 909.13 o 4 3 2 682.29 731.60 29.74 o 5 3 2 2018.30 1936.68 261.58 o 6 3 2 1938.58 1379.43 109.78 o 7 3 2 152.01 185.82 15.42 o 8 3 2 3379.90 3524.60 167.02 o 9 3 2 45.04 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