#------------------------------------------------------------------------------ #$Date: 2020-01-23 13:43:09 +0200 (Thu, 23 Jan 2020) $ #$Revision: 247120 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/00/02/3000255.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_3000255 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.4089 _cell_length_b 16.4089 _cell_length_c 19.4155 _exptl_crystal_F_000 2184.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file ladmtp.fcf _cod_data_source_block ladmtp _shelx_title ' [La(H2O)9][La(NO3)6].9(C7H8N4)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 962.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-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 1 0 3352.60 5246.90 77.62 o -1 2 0 7094.27 10086.03 78.49 o 0 2 0 75969.99 82645.50 642.98 o -2 3 0 1604.75 914.51 12.60 o -1 3 0 86.49 48.40 3.44 o 0 3 0 14366.31 16410.25 137.33 o -3 4 0 19953.08 21546.08 143.88 o -2 4 0 22397.60 26084.55 207.53 o -1 4 0 19155.62 17288.39 110.52 o 0 4 0 22.17 121.37 8.03 o -4 5 0 27840.67 30394.35 211.68 o -3 5 0 8120.24 9801.08 79.91 o -2 5 0 17639.24 18879.71 156.42 o -1 5 0 2769.53 3400.38 34.87 o 0 5 0 11709.82 10884.28 81.96 o -5 6 0 7839.92 8973.24 78.65 o -4 6 0 1012.15 1292.17 20.16 o -3 6 0 28747.52 30376.47 280.65 o -2 6 0 1032.81 833.33 15.23 o -1 6 0 24510.91 26981.36 202.09 o 0 6 0 21997.81 24443.26 186.45 o -6 7 0 198.35 85.69 12.87 o -5 7 0 36189.88 37861.26 303.75 o -4 7 0 429.69 539.04 17.06 o -3 7 0 17341.17 19939.73 192.43 o -2 7 0 11784.34 11213.65 94.31 o -1 7 0 10487.43 13260.60 109.80 o 0 7 0 5343.74 5993.41 60.92 o -7 8 0 33162.21 35674.59 269.12 o -6 8 0 754.11 817.79 18.17 o -5 8 0 1239.57 1057.70 31.49 o -4 8 0 37556.46 39453.78 361.45 o -3 8 0 4847.57 5039.42 56.75 o -2 8 0 8193.22 9937.47 88.98 o -1 8 0 32280.84 33907.93 254.95 o 0 8 0 1796.93 2154.03 37.31 o -8 9 0 2799.92 3102.36 42.36 o -7 9 0 864.99 938.82 21.21 o -6 9 0 58000.43 62196.22 557.41 o -5 9 0 2924.58 2705.83 47.17 o -4 9 0 31.21 18.18 9.09 o -3 9 0 66510.72 73459.67 647.54 o -2 9 0 4342.83 4735.50 47.25 o -1 9 0 13387.92 15801.98 134.37 o 0 9 0 8231.84 7863.89 78.75 o -9 10 0 3081.98 3046.91 48.78 o -8 10 0 35133.54 36199.48 278.41 o -7 10 0 171.62 226.04 21.69 o -6 10 0 754.69 919.12 29.16 o -5 10 0 12370.47 13286.51 145.73 o -4 10 0 1294.28 1298.98 26.30 o -3 10 0 1211.57 1420.12 27.75 o -2 10 0 16525.06 16535.81 140.39 o -1 10 0 2716.33 2746.88 40.60 o 0 10 0 2345.51 2269.79 36.80 o -10 11 0 16029.76 16157.15 142.86 o -9 11 0 1016.57 1142.25 30.25 o -8 11 0 5836.51 5957.74 84.12 o -7 11 0 10330.96 10794.50 143.01 o -6 11 0 453.03 463.29 22.03 o -5 11 0 1237.85 1024.10 27.58 o -4 11 0 12120.22 12603.87 146.75 o -3 11 0 9572.69 10053.18 105.01 o -2 11 0 727.66 704.53 19.67 o -1 11 0 24939.85 26184.07 213.05 o 0 11 0 2954.19 2866.95 44.39 o -11 12 0 9964.70 10135.54 103.81 o -10 12 0 5901.74 5628.11 76.35 o -9 12 0 8867.06 8957.75 103.86 o -8 12 0 210.41 209.68 15.62 o -7 12 0 7280.65 7203.50 180.97 o -6 12 0 2052.35 2411.38 49.68 o -5 12 0 7099.34 7342.08 100.56 o -4 12 0 892.67 964.08 30.47 o -3 12 0 15076.61 15967.11 179.71 o -2 12 0 6147.45 6037.42 93.63 o -1 12 0 710.47 654.86 24.62 o 0 12 0 13145.52 13910.99 150.33 o -12 13 0 1961.66 1882.57 52.12 o -11 13 0 23150.21 22834.97 218.62 o -10 13 0 2016.95 1902.57 41.20 o -9 13 0 4.35 1.52 6.43 o -8 13 0 12125.21 13077.18 174.97 o -7 13 0 1320.54 1277.46 36.89 o -6 13 0 120.97 103.74 14.45 o -5 13 0 28165.51 29621.41 300.05 o -4 13 0 41.15 59.09 13.64 o -3 13 0 6681.19 6535.68 97.92 o -2 13 0 18243.54 18637.51 209.22 o -1 13 0 1921.97 1791.64 42.66 o 0 13 0 99.07 94.97 13.43 o -13 14 0 4959.55 4817.48 89.70 o -12 14 0 393.50 371.19 54.67 o -11 14 0 242.59 310.93 45.64 o -10 14 0 13213.90 13339.67 145.81 o -9 14 0 4514.80 4484.63 103.30 o -8 14 0 4342.99 4021.79 73.05 o -7 14 0 42402.38 45258.69 434.65 o -6 14 0 15.68 9.09 9.09 o -5 14 0 3728.92 3563.14 68.45 o -4 14 0 19778.88 19701.35 219.34 o -3 14 0 157.35 141.30 17.30 o -2 14 0 78.69 153.07 19.06 o -1 14 0 4552.38 4453.23 74.14 o 0 14 0 1729.70 1548.03 50.00 o -14 15 0 4.45 40.91 13.64 o -13 15 0 8.22 5.45 10.70 o -12 15 0 10660.31 10897.09 154.43 o -11 15 0 3217.50 3119.30 59.11 o -10 15 0 7267.94 7170.41 96.27 o -9 15 0 8630.50 8593.97 175.83 o -8 15 0 1155.63 1104.25 37.93 o -7 15 0 9690.97 9210.87 158.76 o -6 15 0 8084.72 8284.75 118.25 o -5 15 0 2317.26 2140.83 52.65 o -4 15 0 9.47 8.26 9.80 o -3 15 0 6323.57 6299.80 102.51 o -2 15 0 543.95 619.11 35.93 o -1 15 0 73.02 40.60 14.45 o 0 15 0 14447.77 15432.26 202.21 o -15 16 0 169.92 124.75 21.28 o -14 16 0 5431.31 5487.81 103.34 o -13 16 0 238.48 181.84 23.65 o -12 16 0 224.76 232.09 25.88 o -11 16 0 9461.81 9578.85 121.10 o -10 16 0 1056.77 914.14 32.72 o -9 16 0 94.98 100.84 19.08 o -8 16 0 836.08 821.52 35.04 o -7 16 0 67.36 44.44 11.90 o -6 16 0 787.53 709.34 34.81 o -5 16 0 5564.40 5356.81 93.20 o -4 16 0 586.22 490.54 33.86 o -3 16 0 330.55 340.55 29.28 o -2 16 0 8147.91 8158.36 152.01 o -1 16 0 1413.07 1375.88 57.73 o 0 16 0 1426.20 1284.90 53.79 o -16 17 0 9680.67 9891.21 155.53 o -15 17 0 284.73 262.38 30.18 o -14 17 0 293.69 330.72 31.32 o -13 17 0 5511.07 5947.10 110.17 o -12 17 0 1422.76 1320.15 48.73 o -11 17 0 38.53 54.94 17.31 o -10 17 0 10588.53 10475.44 132.03 o -9 17 0 356.70 380.97 28.57 o -8 17 0 1620.33 1499.59 47.17 o -7 17 0 7344.96 7313.79 114.62 o -6 17 0 56.01 34.09 13.64 o -5 17 0 646.74 613.24 38.43 o -4 17 0 7911.64 7714.94 161.38 o -3 17 0 553.22 541.52 48.55 o -2 17 0 105.35 108.71 22.38 o -1 17 0 17468.34 19252.37 327.74 o 0 17 0 1612.48 1733.04 69.85 o -17 18 0 376.21 381.44 34.66 o -16 18 0 137.86 101.51 20.08 o -15 18 0 3238.34 3380.30 83.79 o -14 18 0 161.23 173.80 24.69 o -13 18 0 1881.63 2086.89 64.68 o -12 18 0 8663.27 8970.14 144.26 o -11 18 0 1177.71 1119.97 39.16 o -10 18 0 143.34 76.85 15.62 o -9 18 0 12413.22 12124.49 163.39 o -8 18 0 362.21 288.04 25.88 o -7 18 0 2525.58 2354.73 69.54 o -6 18 0 6767.85 6936.91 115.25 o -5 18 0 1251.45 1294.36 48.73 o -4 18 0 37.43 10.30 14.45 o -3 18 0 6774.66 6749.10 161.82 o -2 18 0 570.34 568.78 50.54 o -1 18 0 1707.15 1603.37 66.33 o 0 18 0 7271.34 7518.97 192.51 o -17 19 0 2682.20 2522.41 105.91 o -16 19 0 31.34 32.46 15.43 o -15 19 0 412.28 426.68 37.35 o -14 19 0 5354.73 5628.59 147.49 o -13 19 0 1641.35 1781.85 72.22 o -12 19 0 78.45 39.07 18.37 o -11 19 0 9584.80 10064.80 135.46 o -10 19 0 772.22 626.23 34.76 o -9 19 0 729.62 690.07 39.58 o -8 19 0 7200.99 7777.34 125.75 o -7 19 0 24.37 44.15 20.06 o -6 19 0 149.04 183.36 23.65 o -5 19 0 5550.60 5550.00 106.10 o -4 19 0 3.32 9.09 15.74 o -3 19 0 2324.53 2542.44 87.36 o -2 19 0 10365.12 11442.11 522.68 o -15 20 0 216.97 203.34 41.41 o -14 20 0 3358.51 3439.14 88.54 o -13 20 0 15503.07 16165.32 223.75 o -12 20 0 253.38 169.40 27.27 o -11 20 0 914.38 893.66 42.98 o -10 20 0 6771.36 6860.64 109.38 o -9 20 0 818.46 743.13 45.11 o -8 20 0 469.85 425.28 35.93 o -7 20 0 5626.06 5755.81 109.06 o -6 20 0 639.02 809.20 57.89 o -5 20 0 102.19 61.61 28.39 o -13 21 0 749.52 627.21 109.08 o -12 21 0 8271.33 8999.11 309.06 o -11 21 0 4.58 0.00 19.28 o -10 21 0 292.41 280.69 41.41 o -9 21 0 2836.90 2608.34 195.44 o -8 21 0 3128.51 3108.78 145.44 o 0 1 1 8629.13 8724.15 49.62 o -1 2 1 20631.22 20391.77 106.42 o 0 2 1 30974.06 30523.31 158.85 o -2 3 1 19070.92 19053.05 97.16 o -1 3 1 2398.18 2445.97 24.17 o 0 3 1 1352.30 1425.79 12.49 o -3 4 1 720.48 783.29 8.60 o -2 4 1 49.00 99.53 3.70 o -1 4 1 23012.56 23733.00 108.65 o 0 4 1 1368.89 1389.74 27.23 o -4 5 1 2027.49 1959.88 19.70 o -3 5 1 11675.04 11120.41 61.75 o -2 5 1 127.35 173.37 6.53 o -1 5 1 611.73 488.17 6.93 o 0 5 1 2436.55 2718.08 25.86 o -5 6 1 13334.95 13534.63 71.37 o -4 6 1 1269.97 1434.24 14.49 o -3 6 1 1904.00 1610.49 15.79 o -2 6 1 2496.43 2142.19 17.46 o -1 6 1 5406.09 5676.00 38.21 o 0 6 1 897.41 1182.58 12.76 o -6 7 1 30.28 25.76 3.57 o -5 7 1 252.32 145.17 8.50 o -4 7 1 28374.36 29163.25 152.63 o -3 7 1 11580.01 12145.82 74.15 o -2 7 1 2371.97 2571.80 20.58 o -1 7 1 1410.81 1407.98 15.91 o 0 7 1 1396.47 1167.46 14.31 o -7 8 1 1076.67 1140.66 14.82 o -6 8 1 4253.63 4070.26 33.01 o -5 8 1 1942.51 2214.61 21.48 o -4 8 1 231.49 270.25 10.13 o -3 8 1 222.79 262.13 8.84 o -2 8 1 5588.27 5836.60 37.41 o -1 8 1 1323.94 1306.46 18.72 o 0 8 1 2004.88 1793.01 18.91 o -8 9 1 6689.96 7127.54 54.46 o -7 9 1 8102.46 7835.40 55.19 o -6 9 1 5709.63 6015.72 48.44 o -5 9 1 24184.66 25189.80 161.68 o -4 9 1 8718.71 8433.73 61.08 o -3 9 1 4274.47 4925.93 38.65 o -2 9 1 1601.06 1438.69 15.94 o -1 9 1 1603.97 1439.71 17.89 o 0 9 1 729.79 692.32 13.71 o -9 10 1 2872.11 2825.31 30.84 o -8 10 1 69.40 83.53 6.82 o -7 10 1 4198.61 4085.01 41.42 o -6 10 1 11338.01 11903.24 95.54 o -5 10 1 3502.85 3503.06 37.69 o -4 10 1 7430.16 7051.11 60.90 o -3 10 1 5700.13 5651.71 47.24 o -2 10 1 172.72 147.61 7.67 o -1 10 1 4192.42 3981.83 49.56 o 0 10 1 4256.48 4312.71 38.45 o -10 11 1 1443.73 1472.64 22.54 o -9 11 1 86.76 57.42 6.52 o -8 11 1 7364.38 6907.84 56.11 o -7 11 1 104.84 89.23 9.25 o -6 11 1 5193.81 5374.52 54.91 o -5 11 1 7407.29 7138.73 67.49 o -4 11 1 54.39 65.28 6.71 o -3 11 1 8167.72 8625.40 71.61 o -2 11 1 1434.93 1357.96 22.17 o -1 11 1 603.89 661.77 13.91 o 0 11 1 3910.74 4028.18 40.38 o -11 12 1 3550.21 3608.63 39.72 o -10 12 1 10083.45 10062.50 76.41 o -9 12 1 2212.43 1948.73 28.63 o -8 12 1 3470.95 3509.80 40.09 o -7 12 1 5032.51 4978.72 58.47 o -6 12 1 1529.65 1472.58 27.39 o -5 12 1 2536.65 2360.36 35.13 o -4 12 1 1592.83 1467.03 27.58 o -3 12 1 670.33 539.78 18.58 o -2 12 1 5028.41 4792.50 48.40 o -1 12 1 37.14 43.26 6.72 o 0 12 1 76.41 69.69 8.13 o -12 13 1 995.43 916.48 23.33 o -11 13 1 401.44 393.75 15.47 o -10 13 1 2703.60 2760.76 36.14 o -9 13 1 689.05 612.48 17.90 o -8 13 1 156.22 175.08 11.59 o -7 13 1 5804.38 5885.29 63.56 o -6 13 1 136.96 87.06 8.97 o -5 13 1 120.25 136.39 11.31 o -4 13 1 1445.90 1435.42 29.28 o -3 13 1 2233.94 2447.64 38.72 o -2 13 1 1549.69 1510.61 30.65 o -1 13 1 1298.77 1295.11 27.74 o 0 13 1 7464.49 7642.90 77.52 o -13 14 1 1108.85 1058.45 27.61 o -12 14 1 926.44 910.96 23.51 o -11 14 1 588.24 525.21 18.80 o -10 14 1 810.71 674.53 20.00 o -9 14 1 5204.07 5186.19 54.21 o -8 14 1 17480.14 17627.89 140.71 o -7 14 1 6.73 10.67 6.66 o -6 14 1 903.19 871.41 22.81 o -5 14 1 1095.96 1123.71 26.44 o -4 14 1 119.92 125.33 13.31 o -3 14 1 7239.24 6846.31 73.58 o -2 14 1 4733.86 4511.66 58.10 o -1 14 1 605.16 467.66 20.80 o 0 14 1 462.45 386.96 20.25 o -14 15 1 2607.66 2786.00 48.95 o -13 15 1 551.62 523.13 24.64 o -12 15 1 816.22 760.62 23.14 o -11 15 1 2010.21 2034.96 33.46 o -10 15 1 2795.02 2820.71 44.84 o -9 15 1 550.07 463.51 20.70 o -8 15 1 1203.13 1214.77 30.49 o -7 15 1 1723.33 1723.55 33.35 o -6 15 1 3855.54 3572.39 63.99 o -5 15 1 628.84 624.11 22.81 o -4 15 1 2822.89 2720.94 43.74 o -3 15 1 0.01 3.18 7.56 o -2 15 1 2295.57 2200.82 44.17 o -1 15 1 3318.97 3105.04 50.39 o 0 15 1 267.90 276.20 19.39 o -15 16 1 860.61 857.13 33.07 o -14 16 1 132.38 97.91 12.81 o -13 16 1 2367.04 2360.44 45.74 o -12 16 1 2516.00 2498.39 41.59 o -11 16 1 5.78 25.29 7.35 o -10 16 1 923.37 804.20 22.31 o -9 16 1 2522.46 2647.87 41.09 o -8 16 1 258.68 263.80 18.90 o -7 16 1 2085.16 1891.54 36.91 o -6 16 1 1244.88 1222.05 29.71 o -5 16 1 688.45 704.62 24.28 o -4 16 1 1846.40 1842.84 37.23 o -3 16 1 720.30 713.25 29.43 o -2 16 1 15.75 13.47 10.65 o -1 16 1 3355.00 3121.91 55.96 o 0 16 1 1868.05 1977.21 43.19 o -16 17 1 80.48 101.29 14.60 o -15 17 1 975.11 955.60 30.81 o -14 17 1 1407.35 1335.45 38.15 o -13 17 1 94.62 96.50 14.17 o -12 17 1 2326.73 2408.88 43.21 o -11 17 1 1133.74 999.65 24.75 o -10 17 1 184.81 176.41 13.82 o -9 17 1 1438.65 1348.28 37.47 o -8 17 1 1900.71 1808.92 36.82 o -7 17 1 6.59 2.73 7.56 o -6 17 1 2614.79 2698.26 45.96 o -5 17 1 716.68 724.96 27.56 o -4 17 1 203.59 205.06 18.43 o -3 17 1 4031.28 4249.23 67.26 o -2 17 1 1990.39 1956.47 50.24 o -1 17 1 14.16 30.91 13.23 o 0 17 1 2282.21 2172.68 51.00 o -17 18 1 710.60 696.38 31.81 o -16 18 1 2218.10 2262.89 58.41 o -15 18 1 36.68 26.97 10.22 o -14 18 1 362.38 390.24 24.64 o -13 18 1 1197.89 1117.67 33.24 o -12 18 1 145.92 141.57 13.90 o -11 18 1 1398.26 1343.80 30.61 o -10 18 1 865.17 870.13 25.69 o -9 18 1 29.90 31.17 10.31 o -8 18 1 1364.27 1452.99 33.96 o -7 18 1 1514.19 1473.58 35.13 o -6 18 1 11.46 15.62 9.42 o -5 18 1 2958.66 2933.82 55.11 o -4 18 1 2092.24 2006.18 52.86 o -3 18 1 3.30 13.29 11.02 o -2 18 1 319.07 276.69 24.98 o -1 18 1 2415.51 2378.46 58.71 o 0 18 1 5.92 6.99 16.63 o -17 19 1 403.94 390.25 36.89 o -16 19 1 1612.90 1697.06 43.30 o -15 19 1 688.82 598.48 30.25 o -14 19 1 8.93 -0.59 9.92 o -13 19 1 2758.00 2865.05 54.13 o -12 19 1 1021.75 966.35 29.78 o -11 19 1 1.73 -3.31 7.71 o -10 19 1 1780.48 1672.81 34.71 o -9 19 1 1596.68 1579.18 37.56 o -8 19 1 22.38 26.36 10.22 o -7 19 1 1840.49 1720.29 39.85 o -6 19 1 1005.97 1024.52 36.96 o -5 19 1 4.30 -10.04 10.04 o -4 19 1 2086.84 2106.89 49.86 o -3 19 1 1592.15 1478.10 46.90 o -2 19 1 76.74 115.86 36.74 o -16 20 1 124.81 154.53 54.54 o -15 20 1 71.34 45.45 18.18 o -14 20 1 2829.12 3028.03 58.84 o -13 20 1 110.32 137.38 17.52 o -12 20 1 2783.49 2657.75 48.95 o -11 20 1 1522.43 1455.59 33.77 o -10 20 1 12.06 10.61 9.29 o -9 20 1 948.77 971.94 30.68 o -8 20 1 740.57 752.32 32.88 o -7 20 1 296.28 258.98 22.71 o -6 20 1 515.16 443.87 28.14 o -5 20 1 783.96 717.75 43.60 o -4 20 1 123.88 218.16 54.54 o -13 21 1 1096.82 863.55 109.08 o -12 21 1 32.31 18.18 21.82 o 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48.19 87.93 5.06 o -7 8 2 894.97 1040.70 14.43 o -6 8 2 16596.69 17206.93 93.42 o -5 8 2 22242.33 22197.69 120.93 o -4 8 2 58.66 194.01 10.69 o -3 8 2 23879.41 23346.70 125.98 o -2 8 2 20396.47 20790.30 105.81 o -1 8 2 1143.82 1201.29 16.69 o 0 8 2 5835.05 5759.05 41.34 o -8 9 2 12723.97 12511.65 75.23 o -7 9 2 9140.74 8675.09 55.84 o -6 9 2 47.02 35.15 5.02 o -5 9 2 16566.33 17301.90 98.43 o -4 9 2 19867.52 19636.80 115.75 o -3 9 2 107.00 60.84 4.43 o -2 9 2 6283.78 5899.52 39.24 o -1 9 2 7358.25 7177.57 46.80 o 0 9 2 357.37 275.79 10.70 o -9 10 2 8526.86 8325.54 60.01 o -8 10 2 25.93 76.89 6.38 o -7 10 2 8926.17 8645.35 62.96 o -6 10 2 4925.68 5015.26 44.43 o -5 10 2 1.62 1.52 3.12 o -4 10 2 12877.33 12829.00 89.29 o -3 10 2 12704.05 11859.80 74.27 o -2 10 2 411.61 313.69 9.16 o -1 10 2 4954.74 4452.58 36.81 o 0 10 2 21139.69 21466.10 120.85 o -10 11 2 322.09 298.76 12.08 o -9 11 2 15242.21 15373.59 97.38 o -8 11 2 6925.51 6778.25 70.28 o -7 11 2 1529.32 1668.78 23.93 o -6 11 2 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