data_2239998 _cell_angle_alpha 90.000 _cell_angle_beta 104.446 _cell_angle_gamma 90.000 _cell_length_a 6.6174 _cell_length_b 26.6678 _cell_length_c 10.0264 _exptl_crystal_F_000 1148.00 _reflns_d_resolution_high 0.7551 _[local]_cod_data_source_file wm5057Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' (C2H10N2)3Pr2(SO4)6*6H2O in P21/c (Nr.14)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.30 _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 39514.60 42096.13 1615.49 o 4 0 0 5410.21 5297.93 282.95 o 1 1 0 1661.38 1607.87 202.56 o 2 1 0 11836.83 10788.51 412.42 o 3 1 0 17007.13 17089.44 265.51 o 4 1 0 19103.89 19039.76 855.63 o 5 1 0 21364.38 22811.08 895.42 o 1 2 0 13497.94 14942.75 302.57 o 2 2 0 25623.71 25632.53 532.21 o 3 2 0 4358.92 4115.19 126.41 o 4 2 0 5471.71 5345.17 210.12 o 5 2 0 4577.11 4607.56 263.82 o 1 3 0 5144.59 5782.52 165.44 o 2 3 0 6419.15 5571.35 204.01 o 3 3 0 976.13 1009.26 98.64 o 4 3 0 5712.64 5598.14 234.64 o 5 3 0 4856.27 5081.21 218.02 o 0 4 0 1221.93 539.42 486.38 o 1 4 0 3082.72 2851.54 122.35 o 2 4 0 3528.30 3107.82 116.45 o 3 4 0 1498.16 1584.52 105.18 o 4 4 0 803.22 849.63 73.20 o 5 4 0 955.68 886.50 150.88 o 6 4 0 8.65 13.89 171.98 o 1 5 0 7171.99 6237.93 196.18 o 2 5 0 9381.62 7586.35 744.40 o 3 5 0 4368.90 4310.62 115.44 o 4 5 0 12507.14 12499.42 294.18 o 5 5 0 1206.80 1203.42 114.94 o 6 5 0 2871.47 2925.89 211.95 o 0 6 0 26521.72 16890.17 12159.52 o 1 6 0 11045.52 10835.96 163.50 o 2 6 0 16532.90 15017.66 338.29 o 3 6 0 994.03 989.66 83.47 o 4 6 0 3048.70 3006.29 104.18 o 5 6 0 172.05 159.75 116.81 o 6 6 0 218.41 233.77 144.59 o 1 7 0 210.49 94.95 74.13 o 2 7 0 14101.55 14416.21 427.97 o 3 7 0 19314.79 19582.95 195.78 o 4 7 0 6378.79 6497.52 127.01 o 5 7 0 7742.55 7792.50 171.19 o 6 7 0 8266.90 8729.14 216.87 o 7 7 0 2573.57 2610.04 226.97 o 0 8 0 17519.74 16649.04 728.30 o 1 8 0 16946.33 15722.13 285.71 o 2 8 0 10529.25 9967.12 207.43 o 3 8 0 1758.65 1616.02 91.40 o 4 8 0 603.54 611.65 76.70 o 5 8 0 3159.30 3168.25 91.27 o 6 8 0 3735.25 3970.13 174.52 o 7 8 0 1650.53 1706.71 212.09 o 1 9 0 2188.58 2260.02 81.43 o 2 9 0 7272.17 7002.58 370.41 o 3 9 0 3824.02 3834.61 101.03 o 4 9 0 3291.99 3300.88 116.62 o 5 9 0 6144.57 6167.03 107.51 o 6 9 0 864.43 955.73 146.67 o 7 9 0 2327.15 2353.12 193.61 o 0 10 0 6057.61 5560.69 145.92 o 1 10 0 190.97 143.99 59.30 o 2 10 0 170.75 155.61 95.79 o 3 10 0 228.39 182.74 70.48 o 4 10 0 707.76 640.59 93.31 o 5 10 0 1129.92 1058.52 93.17 o 6 10 0 681.33 657.11 117.15 o 7 10 0 0.90 56.18 148.77 o 1 11 0 549.69 538.15 99.89 o 2 11 0 2649.42 2675.82 87.67 o 3 11 0 32.15 21.71 76.38 o 4 11 0 4867.88 4967.94 129.56 o 5 11 0 1679.82 1581.32 87.08 o 6 11 0 5413.26 5442.04 143.47 o 7 11 0 957.91 896.71 187.97 o 8 11 0 2602.66 2115.39 329.14 o 0 12 0 7535.87 6906.84 175.48 o 1 12 0 19511.54 18231.99 422.97 o 2 12 0 25234.99 24191.42 429.77 o 3 12 0 842.80 812.87 75.41 o 4 12 0 10947.14 10983.62 131.60 o 5 12 0 2.03 -26.27 79.44 o 6 12 0 794.03 820.86 117.85 o 7 12 0 92.92 138.49 148.61 o 1 13 0 2026.48 1816.98 85.08 o 2 13 0 13205.79 12827.36 128.55 o 3 13 0 21437.43 20850.47 157.96 o 4 13 0 20148.05 20582.44 246.24 o 5 13 0 18714.84 19078.08 200.34 o 6 13 0 9472.23 9871.17 131.23 o 7 13 0 5825.21 5994.90 192.26 o 0 14 0 50671.06 54477.54 644.84 o 1 14 0 49351.21 51308.80 530.02 o 2 14 0 24919.95 25067.68 702.78 o 3 14 0 22874.75 22995.61 454.84 o 4 14 0 7347.91 7265.43 180.35 o 5 14 0 1124.57 1174.59 95.82 o 6 14 0 22.20 26.95 89.59 o 7 14 0 554.26 615.97 182.84 o 1 15 0 551.79 354.23 74.07 o 2 15 0 3338.28 3039.31 84.60 o 3 15 0 17237.92 17671.26 157.59 o 4 15 0 6653.44 6835.35 118.69 o 5 15 0 17010.18 17373.45 157.72 o 6 15 0 7574.58 7585.35 112.97 o 7 15 0 7676.87 7655.05 189.98 o 0 16 0 19331.63 19020.16 597.59 o 1 16 0 21663.24 21994.80 377.68 o 2 16 0 5402.40 5376.18 90.95 o 3 16 0 14295.70 14412.98 283.69 o 4 16 0 715.30 696.53 76.38 o 5 16 0 73.66 58.60 91.73 o 6 16 0 190.44 122.41 87.84 o 7 16 0 573.89 749.85 169.47 o 1 17 0 134.50 137.48 67.11 o 2 17 0 938.43 929.29 86.71 o 3 17 0 1067.12 968.79 86.09 o 4 17 0 8.73 33.47 65.22 o 5 17 0 1337.33 1356.47 83.13 o 6 17 0 53.42 79.18 85.15 o 7 17 0 1304.59 1484.25 167.43 o 0 18 0 3769.84 3694.03 117.04 o 1 18 0 582.39 607.94 67.72 o 2 18 0 624.32 759.28 86.33 o 3 18 0 298.69 288.34 79.59 o 4 18 0 152.18 176.51 100.52 o 5 18 0 1320.25 1298.49 82.00 o 6 18 0 74.81 65.45 118.29 o 7 18 0 678.48 687.83 120.67 o 1 19 0 51.90 43.70 80.69 o 2 19 0 120.73 139.50 82.68 o 3 19 0 103.99 92.30 76.10 o 4 19 0 455.56 620.02 78.24 o 5 19 0 2785.28 2942.93 129.37 o 6 19 0 3051.69 3051.30 121.59 o 7 19 0 1690.44 1412.89 120.87 o 0 20 0 12075.33 11359.99 1506.65 o 1 20 0 8622.84 8803.87 112.78 o 2 20 0 1193.26 1194.17 84.62 o 3 20 0 4679.30 4516.39 92.84 o 4 20 0 16.19 -27.17 86.19 o 5 20 0 75.13 96.00 84.51 o 6 20 0 317.75 290.19 106.85 o 1 21 0 1953.85 1865.29 88.84 o 2 21 0 1884.34 1778.42 84.65 o 3 21 0 8853.98 9362.73 121.02 o 4 21 0 2549.21 2723.81 89.08 o 5 21 0 7838.08 7977.20 117.88 o 6 21 0 2105.82 2172.79 106.35 o 0 22 0 1265.78 1156.67 128.17 o 1 22 0 7402.31 7624.08 119.98 o 2 22 0 96.49 157.02 73.46 o 3 22 0 4404.61 4527.84 102.95 o 4 22 0 317.66 326.39 96.75 o 5 22 0 406.99 402.29 97.39 o 6 22 0 1.21 -87.23 120.07 o 1 23 0 363.89 426.25 101.40 o 2 23 0 1802.02 1841.48 93.21 o 3 23 0 1557.47 1626.91 83.37 o 4 23 0 780.38 801.62 95.30 o 5 23 0 3015.55 3089.79 113.34 o 6 23 0 472.59 462.26 109.86 o 0 24 0 382.28 548.18 119.09 o 1 24 0 977.84 1006.00 86.25 o 2 24 0 544.99 674.45 88.77 o 3 24 0 519.57 573.76 88.11 o 4 24 0 162.72 42.11 91.46 o 5 24 0 602.31 475.93 133.29 o 6 24 0 200.99 -28.51 123.25 o 1 25 0 807.73 876.91 95.39 o 2 25 0 2896.39 3065.89 91.89 o 3 25 0 4640.02 4647.37 110.46 o 4 25 0 3219.85 2946.92 100.56 o 5 25 0 2793.89 2740.71 102.67 o 0 26 0 7803.88 8393.53 245.87 o 1 26 0 10930.08 11835.69 119.37 o 2 26 0 4287.93 4555.01 116.59 o 3 26 0 7836.98 8058.92 127.56 o 4 26 0 426.24 442.77 110.49 o 5 26 0 206.64 356.96 113.77 o 1 27 0 275.44 200.07 84.30 o 2 27 0 1713.11 1717.20 95.27 o 3 27 0 5446.14 5683.27 148.79 o 4 27 0 2960.23 2897.48 121.07 o 5 27 0 8888.25 8842.22 256.66 o 0 28 0 5826.54 6400.79 169.83 o 1 28 0 14615.74 15840.62 138.62 o 2 28 0 5305.80 5585.41 117.79 o 3 28 0 5092.32 4959.84 122.06 o 4 28 0 1463.12 1485.47 111.79 o 5 28 0 217.78 129.20 114.09 o 1 29 0 569.35 421.57 91.80 o 2 29 0 4122.28 4058.58 194.11 o 3 29 0 3251.49 3301.93 117.13 o 4 29 0 4472.30 4689.42 129.75 o 0 30 0 220.79 94.90 143.78 o 1 30 0 1413.04 1366.83 89.55 o 2 30 0 841.01 1000.40 109.46 o 3 30 0 1203.53 1110.13 118.32 o 4 30 0 1107.72 793.29 108.91 o 1 31 0 1.69 -17.41 115.78 o 2 31 0 122.73 -54.02 181.65 o 3 31 0 0.20 -2.59 116.44 o 0 32 0 332.55 601.39 159.22 o 1 32 0 699.73 649.82 115.57 o 2 32 0 14.78 -6.17 116.93 o 3 32 0 354.70 247.50 108.06 o 1 33 0 169.68 58.97 192.32 o 2 33 0 1223.02 1060.87 118.94 o 3 33 0 2932.99 1717.25 230.79 o 0 34 0 6138.16 5850.99 181.20 o 1 34 0 4942.19 4712.17 149.62 o 2 34 0 2271.36 2004.33 361.33 o 1 35 0 13.56 342.58 227.38 o -3 1 1 7156.52 6997.68 277.63 o -2 1 1 40659.68 40182.96 1796.42 o -1 1 1 4152.06 4292.08 153.09 o 1 1 1 1180.88 1087.51 83.54 o 2 1 1 2918.22 2740.67 100.51 o 3 1 1 46.68 64.83 73.60 o 4 1 1 365.05 384.61 72.62 o 5 1 1 60.74 57.75 79.65 o 6 1 1 225.16 242.67 161.06 o -4 2 1 6889.45 6701.60 591.19 o -3 2 1 9114.47 8891.24 295.10 o -2 2 1 7235.57 6023.29 254.75 o -1 2 1 17036.17 19424.30 277.62 o 0 2 1 6307.22 5119.29 1435.76 o 1 2 1 2066.35 1804.01 126.78 o 2 2 1 6563.98 6071.29 123.26 o 3 2 1 4815.76 4587.99 124.64 o 4 2 1 15758.96 15652.51 183.95 o 5 2 1 11676.43 12062.15 277.97 o 6 2 1 14737.93 15643.57 536.74 o -5 3 1 729.27 693.40 218.90 o -4 3 1 2608.61 2519.00 136.88 o -3 3 1 6684.54 6889.27 236.49 o -2 3 1 21437.50 20242.67 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