#------------------------------------------------------------------------------ #$Date: 2021-03-09 10:59:52 +0200 (Tue, 09 Mar 2021) $ #$Revision: 262923 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/09/1560967.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_1560967 _cell_angle_alpha 90.000 _cell_angle_beta 90.344 _cell_angle_gamma 90.000 _cell_length_a 8.7694 _cell_length_b 9.0138 _cell_length_c 13.0431 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file nd_013_380_k1.fcf _cod_data_source_block nd_013_380_k1 _shelx_title ' Nd_013_380_k1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 373.50 _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 3 0 0 3816.39 2196.16 21.34 o 4 0 0 60470.14 34018.43 309.40 o 5 0 0 8154.53 5454.03 64.01 o 6 0 0 14533.82 12637.19 226.09 o 7 0 0 4389.61 4043.32 166.17 o 8 0 0 5999.42 6522.72 232.52 o 9 0 0 2050.72 2616.44 251.99 o 10 0 0 3244.27 3880.39 371.87 o 11 0 0 660.20 791.19 76.74 o 1 1 0 6859.71 3415.44 33.49 o 2 1 0 968.32 627.74 24.84 o 3 1 0 7396.13 4007.08 183.84 o 4 1 0 9088.73 6450.00 66.51 o 5 1 0 10557.42 7207.79 213.44 o 6 1 0 8247.45 6510.73 87.02 o 7 1 0 3784.78 2062.55 87.12 o 8 1 0 12274.76 13046.50 200.50 o 9 1 0 0.27 19.71 4.15 o 10 1 0 7629.00 10079.06 171.40 o 11 1 0 3.60 25.75 15.19 o 1 2 0 3920.81 4335.31 323.49 o 2 2 0 34700.70 20531.13 186.51 o 4 2 0 257.43 262.76 15.89 o 5 2 0 14757.16 9885.13 310.55 o 6 2 0 920.95 519.57 156.15 o 7 2 0 9043.27 8179.25 109.29 o 8 2 0 6491.39 6669.00 168.51 o 9 2 0 4884.33 5836.61 102.72 o 10 2 0 21.03 32.88 12.19 o 11 2 0 2492.52 3631.39 143.61 o 1 3 0 8299.72 9491.11 90.71 o 2 3 0 116.85 151.07 10.26 o 4 3 0 836.05 681.16 42.77 o 5 3 0 1536.50 930.86 64.79 o 6 3 0 1248.29 1046.45 32.87 o 7 3 0 5721.06 4238.88 819.29 o 8 3 0 1936.05 1848.03 61.80 o 9 3 0 2112.62 2448.74 236.41 o 10 3 0 1024.02 1291.01 97.03 o 11 3 0 30.79 35.96 5.70 o 1 4 0 251.07 363.08 26.44 o 2 4 0 23.27 45.36 36.27 o 3 4 0 981.34 921.17 71.51 o 5 4 0 790.13 687.88 30.31 o 6 4 0 9128.15 6024.88 544.91 o 7 4 0 223.95 191.57 19.34 o 9 4 0 105.77 132.26 18.20 o 10 4 0 405.03 527.10 45.80 o 11 4 0 129.24 140.72 21.91 o 1 5 0 29728.05 38416.02 2968.77 o 2 5 0 1079.84 1124.23 66.00 o 3 5 0 3126.00 3048.79 205.40 o 4 5 0 2744.99 2639.63 284.27 o 5 5 0 3840.69 3504.91 433.57 o 6 5 0 1173.03 1309.31 52.93 o 8 5 0 188.80 206.72 22.53 o 9 5 0 9.45 14.58 3.46 o 10 5 0 39.30 6.78 7.69 o 0 6 0 1087.64 806.28 135.32 o 1 6 0 125.53 120.21 13.99 o 2 6 0 434.92 531.59 18.17 o 3 6 0 72.66 36.97 18.58 o 4 6 0 17810.68 17812.72 2125.44 o 5 6 0 1380.52 242.47 421.29 o 7 6 0 2734.56 3090.71 432.61 o 8 6 0 1746.80 1872.65 148.08 o 9 6 0 3082.67 3611.97 134.11 o 10 6 0 261.89 270.87 51.00 o 1 7 0 3903.79 4038.94 523.58 o 2 7 0 5900.03 6478.87 68.08 o 3 7 0 4447.34 3966.07 631.77 o 5 7 0 195.75 243.53 33.91 o 6 7 0 13803.14 12523.50 1737.40 o 7 7 0 107.86 62.10 49.17 o 8 7 0 10639.19 10314.24 1469.65 o 9 7 0 217.22 205.73 20.54 o 0 8 0 11093.62 13308.63 967.57 o 1 8 0 181.16 181.91 14.22 o 2 8 0 39560.95 45935.22 515.38 o 3 8 0 51.45 57.13 7.02 o 4 8 0 8014.43 8019.08 108.62 o 5 8 0 1517.17 1749.46 169.93 o 6 8 0 11709.47 13356.54 311.48 o 7 8 0 2634.08 2639.52 327.37 o 8 8 0 656.34 587.61 126.21 o 1 9 0 12746.49 13697.54 187.48 o 2 9 0 2271.03 2514.90 94.79 o 3 9 0 18617.67 18668.35 440.12 o 4 9 0 5479.38 6260.75 153.86 o 5 9 0 3646.13 4050.40 104.23 o 6 9 0 4740.36 5254.20 189.18 o 7 9 0 190.01 205.82 27.26 o 0 10 0 10719.97 11282.56 264.41 o 1 10 0 105.85 107.78 16.41 o 2 10 0 51.48 70.08 11.52 o 3 10 0 579.95 568.85 76.80 o 4 10 0 3367.16 4089.99 225.77 o 5 10 0 1720.26 1753.61 115.68 o 6 10 0 31.80 43.42 11.48 o 1 11 0 7566.42 8119.14 223.33 o 2 11 0 545.61 516.26 33.85 o 3 11 0 1048.28 1078.20 84.84 o 4 11 0 2078.49 1807.81 135.73 o 0 12 0 261.07 199.97 25.96 o -11 1 1 1162.15 1631.39 94.92 o -10 1 1 1418.73 1906.26 140.48 o -9 1 1 2133.90 2982.45 286.95 o -8 1 1 610.27 561.56 47.71 o -7 1 1 5279.96 4899.02 70.64 o -6 1 1 10.96 21.24 5.44 o -5 1 1 6914.64 4869.90 121.69 o -4 1 1 66.54 51.21 9.98 o -3 1 1 7915.62 5970.99 956.43 o -2 1 1 2333.46 1538.23 343.38 o -1 1 1 4.67 25.23 2.37 o 0 1 1 5695.34 2937.96 632.26 o 1 1 1 6.76 34.83 6.39 o 2 1 1 2209.97 2001.35 162.32 o 3 1 1 9093.05 6180.67 909.17 o 4 1 1 176.91 139.68 15.28 o 5 1 1 7203.99 4935.28 100.64 o 6 1 1 169.77 171.00 29.42 o 7 1 1 6361.79 6026.57 103.74 o 8 1 1 782.02 790.31 109.23 o 9 1 1 3374.37 4266.53 108.17 o 10 1 1 369.65 443.56 48.11 o 11 1 1 2170.01 3056.28 89.01 o -11 2 1 19.50 26.56 21.58 o 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1 10251.90 7210.16 339.99 o 7 3 1 8280.32 7169.69 355.26 o 8 3 1 489.51 455.94 87.31 o 9 3 1 6348.76 7342.56 156.32 o 10 3 1 10.47 8.75 6.00 o 11 3 1 2029.99 2632.88 76.21 o -10 4 1 5207.17 6912.42 174.57 o -9 4 1 25.87 42.59 6.86 o -8 4 1 7001.26 7174.15 261.96 o -7 4 1 1120.55 1122.94 91.27 o -6 4 1 11054.17 8371.74 156.72 o -4 4 1 6768.56 6364.47 64.98 o -2 4 1 2383.80 2765.20 269.87 o 0 4 1 3.31 17.24 7.17 o 1 4 1 37687.19 41463.27 373.82 o 2 4 1 2954.86 3195.22 41.00 o 5 4 1 8173.12 6362.32 288.96 o 6 4 1 12983.50 9426.47 171.74 o 7 4 1 98.66 27.00 32.87 o 8 4 1 7682.89 7725.98 266.93 o 9 4 1 75.38 90.03 20.54 o 10 4 1 7048.86 8619.43 561.30 o -10 5 1 276.56 223.97 33.00 o -9 5 1 4979.41 5398.31 278.99 o -8 5 1 1587.22 1947.92 206.67 o -7 5 1 7901.55 6628.49 216.21 o -6 5 1 270.11 193.74 15.23 o -5 5 1 5292.92 2576.42 105.44 o -4 5 1 18307.93 18842.03 848.11 o -3 5 1 7360.25 7183.46 644.58 o -1 5 1 56.01 69.97 15.72 o 1 5 1 331.27 269.45 35.89 o 3 5 1 6816.77 6120.46 946.15 o 5 5 1 6175.48 4493.41 82.13 o 6 5 1 1723.94 1646.44 187.46 o 7 5 1 10178.84 9006.93 108.52 o 8 5 1 1660.42 1810.16 252.72 o 9 5 1 5111.82 5586.03 210.47 o 10 5 1 123.49 145.77 18.35 o -10 6 1 2069.84 2179.75 180.05 o -9 6 1 400.54 417.16 39.61 o -7 6 1 866.61 862.28 173.73 o -6 6 1 3846.76 3616.20 545.42 o -5 6 1 7116.68 5417.83 73.99 o -4 6 1 634.26 649.88 23.83 o -3 6 1 20578.14 23395.07 408.36 o -2 6 1 1258.81 1400.56 40.91 o 0 6 1 4.95 31.74 21.34 o 1 6 1 22313.54 26200.66 259.54 o 2 6 1 483.82 638.81 75.52 o 5 6 1 7181.37 7074.29 821.18 o 6 6 1 1923.60 1069.43 52.33 o 7 6 1 1945.23 1995.58 289.15 o 8 6 1 1653.55 1728.82 191.44 o 9 6 1 931.39 936.16 48.83 o 10 6 1 839.71 984.05 104.63 o -9 7 1 1964.07 1982.37 216.06 o -8 7 1 59.11 36.08 29.80 o -7 7 1 3000.26 3471.50 96.02 o -6 7 1 767.55 347.43 328.29 o -5 7 1 4486.48 3366.27 975.49 o -4 7 1 41.54 38.67 4.19 o -2 7 1 5838.80 6005.48 357.05 o -1 7 1 419.66 429.13 58.30 o 0 7 1 72.79 56.33 20.20 o 1 7 1 388.27 428.08 120.84 o 2 7 1 3988.49 4436.70 61.48 o 3 7 1 2094.93 2102.11 139.04 o 4 7 1 522.75 630.67 63.30 o 5 7 1 3886.07 4491.04 163.43 o 6 7 1 48.48 55.74 10.30 o 7 7 1 3200.70 3353.68 424.42 o 8 7 1 268.91 191.40 21.33 o 9 7 1 2620.13 2421.93 184.52 o -8 8 1 245.58 227.61 44.28 o -7 8 1 1.03 12.23 4.30 o -6 8 1 35.36 36.50 26.34 o -5 8 1 59.00 33.02 36.97 o -4 8 1 207.22 220.57 28.04 o -3 8 1 396.65 383.84 30.91 o -2 8 1 8.62 11.24 2.37 o -1 8 1 374.62 455.18 26.03 o 0 8 1 12.43 19.71 7.22 o 1 8 1 424.58 444.56 30.62 o 2 8 1 164.80 201.49 15.35 o 3 8 1 1318.16 1110.79 105.08 o 4 8 1 20.67 49.42 10.17 o 5 8 1 60.28 68.86 16.56 o 6 8 1 334.57 351.59 54.92 o 7 8 1 5.55 20.08 8.61 o 8 8 1 206.62 243.91 33.52 o -7 9 1 341.14 327.45 46.31 o -6 9 1 133.55 156.63 23.48 o -5 9 1 532.86 652.76 43.33 o -4 9 1 49.12 76.29 15.78 o -3 9 1 305.46 283.32 27.60 o -2 9 1 1330.21 1440.95 110.63 o -1 9 1 38.91 35.45 5.99 o 0 9 1 1094.43 981.85 72.24 o 1 9 1 122.25 129.83 14.37 o 2 9 1 396.33 434.63 61.46 o 3 9 1 81.97 74.14 11.37 o 4 9 1 36.14 55.55 14.08 o 5 9 1 496.56 622.45 43.98 o 6 9 1 31.11 21.78 7.69 o 7 9 1 841.72 784.32 83.94 o -6 10 1 1179.05 1171.00 120.29 o -5 10 1 747.75 747.95 69.57 o -4 10 1 888.82 738.20 58.36 o -3 10 1 3322.86 3376.08 235.08 o -2 10 1 293.63 252.46 28.26 o -1 10 1 2494.64 2804.99 201.00 o 0 10 1 27.66 36.87 9.19 o 1 10 1 3625.85 3725.84 83.89 o 2 10 1 921.25 917.04 109.55 o 3 10 1 2817.58 2879.01 122.32 o 4 10 1 583.40 697.94 49.85 o 5 10 1 769.06 785.43 88.24 o 6 10 1 2071.85 1766.73 75.71 o -4 11 1 4592.90 4448.09 231.84 o -3 11 1 1636.14 1670.00 161.53 o -2 11 1 4414.68 4539.88 126.02 o -1 11 1 85.62 77.12 10.06 o 0 11 1 7030.97 7292.54 205.45 o 1 11 1 10.07 12.10 5.74 o 2 11 1 5704.93 5770.46 195.52 o 3 11 1 2103.00 1863.00 135.29 o 4 11 1 5515.26 5722.11 223.07 o -11 0 2 5713.16 7404.26 284.94 o -10 0 2 60.55 129.36 26.99 o -9 0 2 7966.17 9392.16 222.82 o -8 0 2 4758.50 4693.58 171.62 o -7 0 2 19355.72 15932.33 283.69 o -6 0 2 898.45 804.25 38.02 o -5 0 2 29145.53 18478.89 177.04 o -4 0 2 23086.66 16859.36 160.08 o -3 0 2 19705.69 16056.34 412.94 o -2 0 2 80445.02 69711.30 2110.98 o -1 0 2 4027.74 5105.67 143.50 o 1 0 2 3558.95 4443.07 40.11 o 2 0 2 96721.50 74683.74 1775.64 o 3 0 2 17084.62 13537.29 90.54 o 4 0 2 22104.51 16504.90 155.82 o 5 0 2 24159.52 14145.47 138.57 o 6 0 2 3494.73 2429.91 101.48 o 7 0 2 13090.80 10638.94 192.14 o 8 0 2 3426.73 3475.94 127.65 o 9 0 2 6377.40 6838.20 167.71 o 10 0 2 98.03 128.07 19.17 o 11 0 2 3431.74 5185.27 202.68 o -11 1 2 152.45 168.50 45.65 o -10 1 2 5322.75 7242.11 259.18 o -9 1 2 585.38 761.06 100.89 o -8 1 2 8221.30 8292.90 80.11 o -7 1 2 8506.84 7588.44 255.33 o -6 1 2 4731.84 3847.47 189.40 o -5 1 2 7971.87 5518.51 387.16 o -4 1 2 5642.95 3686.90 46.47 o -2 1 2 84.59 102.26 12.69 o -1 1 2 26755.75 32078.88 284.03 o 2 1 2 56.02 70.82 5.78 o 3 1 2 12175.50 10527.31 823.54 o 4 1 2 7319.66 5185.41 312.21 o 5 1 2 6970.43 4889.99 63.22 o 6 1 2 6366.45 4127.79 134.73 o 7 1 2 7199.50 5791.16 79.12 o 8 1 2 9708.06 8618.71 80.35 o 9 1 2 510.94 578.91 76.47 o 10 1 2 6540.49 7888.30 197.45 o 11 1 2 78.95 82.72 9.99 o -11 2 2 343.86 496.62 44.94 o -10 2 2 662.27 733.49 52.33 o -8 2 2 1960.70 1959.78 81.65 o -7 2 2 3890.44 3138.32 108.13 o -6 2 2 755.20 645.62 45.32 o -5 2 2 9862.52 7356.42 806.80 o -3 2 2 3809.54 1964.80 423.18 o -1 2 2 4052.12 4542.51 133.89 o 0 2 2 139505.84 184045.14 19323.98 o 1 2 2 3847.92 4562.30 143.83 o 2 2 2 10805.48 12806.59 119.36 o 3 2 2 2674.38 2766.65 276.43 o 4 2 2 21770.58 15137.15 146.06 o 5 2 2 9483.42 7350.49 80.91 o 6 2 2 81.31 47.39 8.95 o 7 2 2 4450.03 3636.07 106.39 o 8 2 2 1731.02 1741.49 47.77 o 10 2 2 1983.38 2216.40 52.70 o 11 2 2 690.65 921.85 71.72 o -11 3 2 10.25 24.20 8.08 o -10 3 2 2928.34 3674.39 129.71 o -9 3 2 30.58 24.46 9.91 o -8 3 2 4546.43 4619.56 216.62 o -7 3 2 54.31 32.15 4.43 o -6 3 2 2316.47 2003.31 62.35 o -5 3 2 1482.77 1383.74 179.21 o -4 3 2 1565.32 1350.37 339.11 o -2 3 2 552.93 520.92 93.93 o -1 3 2 1645.15 1682.35 217.94 o 0 3 2 1.06 21.91 4.72 o 2 3 2 1081.29 1235.04 81.27 o 3 3 2 7391.49 9529.23 95.00 o 4 3 2 713.18 610.87 64.55 o 5 3 2 2226.97 1518.53 329.36 o 6 3 2 1794.56 1372.49 62.17 o 7 3 2 237.86 220.40 17.93 o 8 3 2 3247.06 3340.05 124.17 o 9 3 2 95.99 106.15 15.08 o 11 3 2 5.64 11.77 3.01 o -10 4 2 17.71 40.16 6.13 o -9 4 2 2.12 45.24 9.13 o -8 4 2 1356.96 1389.33 59.33 o -7 4 2 720.58 626.59 63.85 o -6 4 2 363.12 279.31 64.14 o -5 4 2 390.78 302.39 70.47 o -4 4 2 5680.06 6405.07 114.50 o -3 4 2 2098.27 2543.86 386.96 o -2 4 2 2520.43 1539.83 404.34 o -1 4 2 521.17 520.84 56.32 o 0 4 2 236.21 263.36 16.39 o 1 4 2 178.67 144.55 72.73 o 2 4 2 3412.41 3803.90 81.72 o 3 4 2 1651.98 1700.05 99.60 o 4 4 2 5881.57 6947.70 126.59 o 5 4 2 235.33 180.93 21.54 o 6 4 2 807.13 883.40 71.96 o 7 4 2 381.45 401.16 36.14 o 8 4 2 2019.74 1887.46 213.51 o 9 4 2 33.53 40.98 8.74 o 10 4 2 124.39 101.72 14.23 o -10 5 2 641.04 771.71 108.45 o -9 5 2 935.42 1147.49 59.28 o -8 5 2 2358.36 2301.01 222.50 o -6 5 2 3503.49 2674.04 98.69 o -5 5 2 125.97 151.75 26.62 o -4 5 2 7228.92 5875.40 1850.13 o -3 5 2 2138.76 2499.28 264.63 o -2 5 2 2145.83 1542.13 379.52 o -1 5 2 437.92 331.95 69.37 o 0 5 2 17.90 32.13 7.18 o 1 5 2 1316.63 1227.36 138.85 o 2 5 2 2487.90 2723.83 52.95 o 3 5 2 2968.08 3366.23 78.79 o 4 5 2 5656.40 5438.95 512.13 o 5 5 2 18.26 16.08 3.41 o 6 5 2 3045.37 3122.64 456.46 o 7 5 2 512.69 617.05 83.53 o 8 5 2 1141.79 1063.98 110.90 o 9 5 2 279.45 287.38 25.15 o 10 5 2 360.34 362.68 38.23 o -10 6 2 214.85 202.17 30.00 o -9 6 2 2306.14 2701.99 162.61 o -8 6 2 757.85 696.85 89.29 o -5 6 2 418.08 440.82 48.81 o -4 6 2 49.85 87.35 42.57 o -3 6 2 107.16 107.60 18.38 o -2 6 2 7727.00 6070.84 108.25 o -1 6 2 8.40 11.44 2.41 o 1 6 2 2.96 11.16 23.34 o 2 6 2 8564.37 9626.69 121.60 o 3 6 2 29.33 54.03 9.71 o 4 6 2 24.89 36.25 12.13 o 5 6 2 337.91 225.17 137.00 o 6 6 2 9343.79 9659.74 864.63 o 7 6 2 1763.52 1879.17 132.03 o 8 6 2 163.02 165.96 26.93 o 9 6 2 1788.72 1786.34 191.32 o 10 6 2 345.32 355.12 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