# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Compound [Nd2(H2O)](C2O4)3(CO3).(NH4)2(H2O) - P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 235.46 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7065 _cell_length_b 9.5300 _cell_length_c 10.3274 _cell_angle_alpha 73.350 _cell_angle_beta 86.900 _cell_angle_gamma 80.500 _shelx_F_squared_multiplier 1.000 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 1 0 0 1360.88 1.03 2.09 o 2 0 0 25167.95 26618.43 477.40 o 3 0 0 2259.96 2434.01 51.99 o 4 0 0 5960.68 6388.62 125.83 o 5 0 0 10736.68 10897.24 208.19 o 6 0 0 3643.92 3544.73 95.19 o 7 0 0 11396.39 10893.93 216.19 o 8 0 0 58.04 38.82 24.17 o 9 0 0 689.62 680.18 57.33 o 10 0 0 11.46 -31.14 45.54 o 11 0 0 2789.14 2822.27 135.02 o 12 0 0 363.32 343.37 119.32 o -11 1 0 5318.41 4991.68 186.21 o -10 1 0 1891.95 1785.09 99.50 o -9 1 0 3780.68 3812.71 141.76 o -8 1 0 2414.55 2375.96 73.71 o -7 1 0 42.85 51.87 21.48 o -6 1 0 9917.92 10161.79 199.62 o -5 1 0 100.78 97.73 14.66 o -4 1 0 37890.85 41509.14 748.45 o -3 1 0 3981.97 4140.97 173.90 o -2 1 0 4591.42 4405.59 84.37 o -1 1 0 373.55 309.97 10.96 o 0 1 0 2546.51 6.84 3.65 o 1 1 0 18789.08 4530.28 1251.89 o 2 1 0 11913.92 12333.53 179.49 o 3 1 0 22721.10 22748.20 289.62 o 4 1 0 3883.28 3930.06 97.06 o 5 1 0 2407.13 2562.59 61.80 o 6 1 0 1282.30 1306.88 59.63 o 7 1 0 2473.57 2378.06 72.78 o 8 1 0 1629.77 1591.69 55.03 o 9 1 0 9609.85 9379.57 199.93 o 10 1 0 3727.62 3933.13 158.76 o 11 1 0 1646.00 1682.43 105.46 o 12 1 0 250.96 90.57 85.24 o -11 2 0 99.27 45.58 65.52 o -10 2 0 1860.78 1672.48 104.04 o -9 2 0 231.50 229.60 47.80 o -8 2 0 12140.96 12384.49 248.14 o -7 2 0 1092.89 1092.82 42.26 o -6 2 0 5683.35 5648.22 119.75 o -5 2 0 520.77 503.95 23.31 o -4 2 0 1094.66 1044.29 31.64 o -3 2 0 19978.37 20049.58 366.03 o -2 2 0 2061.83 1772.65 44.84 o -1 2 0 17234.67 17104.03 257.77 o 0 2 0 205.04 204.26 4.39 o 1 2 0 3353.99 3576.74 148.18 o 2 2 0 479.38 493.53 15.67 o 3 2 0 2490.40 2582.97 66.52 o 4 2 0 4216.25 4297.89 80.66 o 5 2 0 17533.06 18179.14 337.87 o 6 2 0 8246.62 8245.20 326.74 o 7 2 0 5161.22 5275.66 116.26 o 8 2 0 266.53 278.37 29.60 o 9 2 0 263.35 319.54 42.71 o 10 2 0 1627.64 1574.13 92.68 o 11 2 0 6.88 -59.05 59.05 o 12 2 0 5879.97 6232.91 246.66 o -11 3 0 364.37 276.40 79.56 o -10 3 0 2295.42 2390.23 111.74 o -9 3 0 212.65 164.01 48.87 o -8 3 0 119.46 96.48 29.58 o -7 3 0 4345.46 4200.17 113.23 o -6 3 0 6304.27 6286.19 133.23 o -5 3 0 12094.90 11539.19 222.28 o -4 3 0 3326.34 3435.53 84.24 o -3 3 0 7958.20 8189.69 343.97 o -2 3 0 414.87 399.92 10.46 o -1 3 0 1716.56 1678.73 21.56 o 0 3 0 1132.68 1133.88 16.98 o 1 3 0 33963.39 33781.93 481.16 o 2 3 0 13647.54 13898.96 541.63 o 3 3 0 6043.71 6331.37 152.17 o 4 3 0 15273.14 16468.14 419.05 o 5 3 0 467.16 523.63 15.24 o 6 3 0 4810.07 5363.67 116.09 o 7 3 0 95.57 94.60 20.90 o 8 3 0 11097.46 11451.40 232.27 o 9 3 0 2066.56 2076.25 83.16 o 10 3 0 1955.95 2000.58 123.04 o 11 3 0 7.99 66.27 51.36 o 12 3 0 168.85 325.71 83.75 o -10 4 0 1858.13 1873.92 110.43 o -9 4 0 5479.22 5187.32 115.21 o -8 4 0 645.24 631.87 37.35 o -7 4 0 1809.12 1890.01 65.94 o -6 4 0 16.50 4.44 12.74 o -5 4 0 2498.60 2485.65 51.89 o -4 4 0 431.95 398.10 18.48 o -3 4 0 14011.85 13899.31 271.50 o -2 4 0 15683.64 16209.25 337.61 o -1 4 0 7697.83 8088.03 194.60 o 0 4 0 6382.12 6376.82 78.52 o 1 4 0 710.63 644.07 16.90 o 2 4 0 9836.71 10304.96 458.88 o 3 4 0 104.45 104.48 10.78 o 4 4 0 17169.40 17128.44 282.25 o 5 4 0 934.38 946.05 28.46 o 6 4 0 6926.96 7077.08 377.14 o 7 4 0 333.51 351.90 27.81 o 8 4 0 335.94 422.75 35.95 o 9 4 0 2196.64 2374.61 110.29 o 10 4 0 1060.47 924.07 84.36 o 11 4 0 6779.83 7136.17 257.14 o 12 4 0 86.55 -12.01 188.22 o -10 5 0 4.39 -33.68 64.88 o -9 5 0 685.38 704.54 74.94 o -8 5 0 742.85 640.70 49.05 o -7 5 0 5755.60 5731.08 207.17 o -6 5 0 6874.03 6775.10 224.00 o -5 5 0 2790.68 2721.03 94.04 o -4 5 0 2290.66 2320.00 55.51 o -3 5 0 36.63 32.71 8.45 o -2 5 0 5098.85 5239.45 104.40 o -1 5 0 10.67 6.46 5.98 o 0 5 0 40359.13 41782.06 647.73 o 1 5 0 1527.97 1556.18 23.45 o 2 5 0 5265.05 5484.41 157.21 o 3 5 0 410.87 388.71 13.85 o 4 5 0 2035.91 2112.46 47.18 o 5 5 0 5606.50 6061.94 176.31 o 6 5 0 2102.33 2242.79 73.34 o 7 5 0 17641.70 18373.77 356.79 o 8 5 0 239.65 189.12 43.60 o 9 5 0 3112.83 3094.61 156.72 o 10 5 0 100.07 130.65 87.42 o 11 5 0 1284.83 1296.55 121.88 o -9 6 0 1214.57 1282.52 104.46 o -8 6 0 2992.01 2962.98 124.17 o -7 6 0 3.82 -18.15 33.04 o -6 6 0 2533.85 2694.52 80.71 o -5 6 0 9.46 33.16 16.61 o -4 6 0 14265.02 14708.30 197.48 o -3 6 0 3024.02 3141.60 50.97 o -2 6 0 6494.17 6391.97 141.74 o -1 6 0 785.02 837.31 20.73 o 0 6 0 66.83 76.28 7.10 o 1 6 0 4503.55 4759.18 69.67 o 2 6 0 1782.12 1864.16 53.76 o 3 6 0 25008.23 26826.22 756.72 o 4 6 0 213.75 220.90 15.46 o 5 6 0 3677.89 3887.21 124.96 o 6 6 0 89.66 70.67 16.43 o 7 6 0 2749.16 2798.00 81.48 o 8 6 0 2021.97 2007.24 72.30 o 9 6 0 6257.66 6016.82 196.73 o 10 6 0 3236.51 3486.66 165.44 o 11 6 0 480.06 500.02 107.88 o -9 7 0 6.83 35.73 119.43 o -8 7 0 4629.52 4864.87 175.26 o -7 7 0 850.30 870.88 70.28 o -6 7 0 4960.66 5067.90 135.83 o -5 7 0 468.35 465.27 27.64 o -4 7 0 3.06 -13.35 13.35 o -3 7 0 4493.06 4531.23 82.77 o -2 7 0 1411.01 1412.86 29.01 o -1 7 0 17218.07 18224.06 351.06 o 0 7 0 240.66 254.74 11.53 o 1 7 0 5458.95 5801.26 85.08 o 2 7 0 105.24 94.45 12.29 o 3 7 0 890.41 927.25 60.00 o 4 7 0 2734.89 2781.34 76.60 o 5 7 0 7122.72 7046.59 318.73 o 6 7 0 7479.50 7347.96 178.13 o 7 7 0 1429.93 1384.90 54.54 o 8 7 0 284.83 250.04 35.64 o 9 7 0 11.36 9.20 66.75 o 10 7 0 1482.15 1724.55 119.50 o 11 7 0 151.45 154.90 100.03 o -8 8 0 262.30 302.82 78.87 o -7 8 0 1883.94 1829.06 93.63 o -6 8 0 1429.68 1528.89 81.68 o -5 8 0 7336.39 7602.57 264.13 o -4 8 0 49.10 95.56 20.17 o -3 8 0 1846.92 1901.36 57.44 o -2 8 0 566.03 492.58 21.83 o -1 8 0 1253.10 1206.22 32.29 o 0 8 0 4846.40 4805.65 117.67 o 1 8 0 12813.55 12942.36 275.66 o 2 8 0 7966.30 8178.35 307.53 o 3 8 0 3074.15 3073.88 106.41 o 4 8 0 5664.60 5803.63 211.47 o 5 8 0 3.81 3.65 25.10 o 6 8 0 1320.11 1319.27 56.46 o 7 8 0 116.13 113.17 29.62 o 8 8 0 6506.45 6328.61 292.26 o 9 8 0 1884.02 1774.33 231.56 o 10 8 0 1015.20 849.85 119.95 o -7 9 0 1741.19 1749.28 117.30 o -6 9 0 3.70 -63.13 63.13 o -5 9 0 857.05 777.37 60.08 o -4 9 0 1481.57 1433.99 44.61 o -3 9 0 4250.55 4341.00 99.65 o -2 9 0 8091.78 8447.26 208.11 o -1 9 0 449.22 446.81 27.45 o 0 9 0 2362.22 2450.48 68.04 o 1 9 0 458.78 447.00 22.81 o 2 9 0 4331.14 4227.34 137.95 o 3 9 0 2.87 14.19 16.10 o 4 9 0 7221.11 7372.56 181.88 o 5 9 0 577.77 501.55 32.38 o 6 9 0 1509.61 1451.76 65.39 o 7 9 0 206.78 176.82 35.05 o 8 9 0 2.06 17.05 51.07 o 9 9 0 2062.21 2222.43 109.31 o -6 10 0 2242.30 2319.10 120.09 o -5 10 0 853.91 906.72 76.71 o -4 10 0 561.34 585.43 54.93 o -3 10 0 77.43 68.16 28.21 o -2 10 0 1517.97 1464.34 57.04 o -1 10 0 2.30 -17.97 17.97 o 0 10 0 6622.14 6744.16 185.61 o 1 10 0 1410.54 1472.66 45.43 o 2 10 0 1886.68 1889.57 81.99 o 3 10 0 963.96 1016.03 58.70 o 4 10 0 131.95 160.72 34.37 o 5 10 0 2112.75 2073.87 57.92 o 6 10 0 351.67 290.48 58.19 o 7 10 0 6890.13 7538.64 242.05 o 8 10 0 4.72 -6.77 53.81 o -4 11 0 4966.61 5283.71 178.22 o -3 11 0 1092.71 1039.19 183.88 o -2 11 0 2199.05 2033.88 162.78 o -1 11 0 176.84 121.91 28.31 o 0 11 0 7.88 1.03 20.98 o 1 11 0 2523.58 2588.60 203.21 o 2 11 0 719.20 783.67 72.15 o 3 11 0 7226.40 7045.26 202.63 o 4 11 0 47.94 34.20 41.66 o 5 11 0 3614.61 3431.05 96.03 o 6 11 0 19.44 76.86 127.76 o -2 12 0 366.09 335.86 117.93 o -1 12 0 6507.38 5768.84 236.54 o 0 12 0 55.98 9.86 67.62 o 1 12 0 3046.31 3043.25 151.75 o 2 12 0 24.15 60.85 79.17 o 3 12 0 453.35 394.79 93.19 o 4 12 0 967.61 987.15 110.14 o 5 12 0 2220.20 1718.08 138.37 o 6 12 0 4476.81 4728.60 225.51 o -5 -12 1 2702.25 2699.83 236.69 o -4 -12 1 0.15 59.51 106.74 o -3 -12 1 5300.96 5294.15 212.47 o -2 -12 1 938.82 811.10 95.47 o -1 -12 1 1733.21 1667.57 127.74 o 0 -12 1 83.74 134.46 99.34 o 1 -12 1 281.03 190.60 119.48 o -6 -11 1 740.49 637.30 116.01 o -5 -11 1 3108.71 3186.97 164.01 o -4 -11 1 147.04 80.20 108.78 o -3 -11 1 781.43 730.47 87.98 o -2 -11 1 1686.30 1798.01 110.23 o -1 -11 1 1338.10 1216.68 91.50 o 0 -11 1 7002.50 6709.92 499.42 o 1 -11 1 449.48 373.96 63.27 o 2 -11 1 1217.09 1035.17 108.82 o 3 -11 1 56.66 -81.10 140.68 o -6 -10 1 2433.49 2314.48 96.44 o -5 -10 1 831.04 747.78 39.99 o -4 -10 1 9811.84 9627.90 327.22 o -3 -10 1 94.54 151.06 28.02 o -2 -10 1 1388.61 1404.91 45.74 o -1 -10 1 235.50 210.59 30.54 o 0 -10 1 564.15 615.75 25.48 o 1 -10 1 2437.63 2486.24 95.30 o 2 -10 1 2921.57 2931.38 188.35 o 3 -10 1 3865.10 3841.92 372.88 o 4 -10 1 1164.75 1157.82 76.57 o 5 -10 1 835.04 752.76 80.60 o -9 -9 1 479.44 399.81 81.69 o -8 -9 1 5670.58 5913.18 192.65 o -7 -9 1 102.42 52.05 49.73 o -6 -9 1 2942.80 2912.40 83.59 o -5 -9 1 6.70 6.82 26.86 o -4 -9 1 496.92 484.44 36.12 o -3 -9 1 1822.12 1761.83 43.81 o -2 -9 1 4758.55 4830.87 157.85 o -1 -9 1 8273.93 8222.48 234.25 o 0 -9 1 1324.81 1283.00 49.23 o 1 -9 1 874.81 845.99 31.09 o 2 -9 1 55.40 54.27 18.30 o 3 -9 1 2505.82 2544.56 65.53 o 4 -9 1 168.23 186.90 32.00 o 5 -9 1 6562.79 7079.84 215.95 o 6 -9 1 1229.62 1269.03 88.35 o -10 -8 1 1514.47 1561.71 126.55 o -9 -8 1 31.30 61.14 71.42 o -8 -8 1 150.69 192.20 28.48 o -7 -8 1 1555.17 1546.45 114.56 o -6 -8 1 4565.84 4461.73 177.87 o -5 -8 1 4337.49 4441.36 100.47 o -4 -8 1 3436.08 3221.86 77.37 o -3 -8 1 3536.12 3549.88 85.14 o -2 -8 1 162.00 148.85 13.14 o -1 -8 1 713.36 682.83 31.62 o 0 -8 1 4.61 3.50 10.00 o 1 -8 1 14763.04 15404.43 265.74 o 2 -8 1 3257.46 3187.38 72.16 o 3 -8 1 3680.83 3769.52 94.75 o 4 -8 1 214.65 228.57 27.45 o 5 -8 1 148.33 153.48 30.49 o 6 -8 1 3965.52 3994.69 143.40 o 7 -8 1 354.00 451.31 77.02 o 8 -8 1 6343.67 6682.13 233.87 o -10 -7 1 3402.32 3733.85 166.72 o -9 -7 1 4941.00 4665.68 319.48 o -8 -7 1 1734.23 1814.71 57.94 o -7 -7 1 2234.26 2280.95 111.05 o -6 -7 1 894.24 897.30 34.49 o -5 -7 1 6819.03 6896.55 235.75 o -4 -7 1 377.61 362.80 19.64 o -3 -7 1 21727.49 23019.17 491.30 o -2 -7 1 4849.48 4730.18 80.37 o -1 -7 1 4034.31 4036.21 94.27 o 0 -7 1 429.69 443.14 16.59 o 1 -7 1 7.81 9.48 10.85 o 2 -7 1 10696.99 10878.17 133.97 o 3 -7 1 690.54 688.60 65.61 o 4 -7 1 8181.06 8497.32 168.31 o 5 -7 1 244.12 258.81 33.41 o 6 -7 1 1512.06 1593.24 64.34 o 7 -7 1 0.07 -20.23 38.95 o 8 -7 1 856.23 867.78 73.72 o -11 -6 1 1421.96 1443.77 132.79 o -10 -6 1 22.47 -31.85 106.96 o -9 -6 1 2637.57 2669.08 126.25 o -8 -6 1 307.88 301.58 50.59 o -7 -6 1 12832.27 13738.03 693.87 o -6 -6 1 4845.82 4857.40 134.35 o -5 -6 1 3850.59 3882.86 138.36 o -4 -6 1 167.53 162.29 17.30 o -3 -6 1 2312.13 2269.01 40.55 o -2 -6 1 9426.24 9441.60 166.59 o -1 -6 1 1413.09 1409.08 27.93 o 0 -6 1 18212.46 18375.62 196.63 o 1 -6 1 68.15 70.39 8.27 o 2 -6 1 5238.44 5571.17 72.88 o 3 -6 1 65.89 66.26 18.31 o 4 -6 1 1711.02 1689.66 55.79 o 5 -6 1 2278.50 2218.14 86.09 o 6 -6 1 3018.49 2996.74 92.59 o 7 -6 1 6223.75 5924.93 294.75 o 8 -6 1 345.25 355.47 31.08 o 9 -6 1 355.22 367.14 66.32 o -11 -5 1 7041.64 7686.66 274.44 o -10 -5 1 977.45 1070.37 102.36 o -9 -5 1 1581.82 1573.56 74.20 o -8 -5 1 229.20 274.30 37.34 o -7 -5 1 107.97 130.39 23.87 o -6 -5 1 4107.07 4291.75 204.34 o -5 -5 1 31.74 29.78 12.19 o -4 -5 1 19692.78 20538.26 662.18 o -3 -5 1 155.37 167.50 22.75 o -2 -5 1 8491.14 9026.12 142.32 o -1 -5 1 3.27 6.92 4.77 o 0 -5 1 3403.31 3326.51 45.78 o 1 -5 1 1619.34 1638.79 45.65 o 2 -5 1 8819.00 9224.05 141.23 o 3 -5 1 10577.32 10541.83 260.92 o 4 -5 1 2073.49 2013.86 58.04 o 5 -5 1 2417.57 2427.54 79.33 o 6 -5 1 25.18 13.24 22.22 o 7 -5 1 3250.35 3238.21 74.70 o 8 -5 1 825.67 763.20 36.01 o 9 -5 1 4786.43 4674.26 171.98 o 10 -5 1 1308.20 1222.39 193.51 o -11 -4 1 5.19 31.61 99.57 o -10 -4 1 2092.47 2458.84 119.08 o -9 -4 1 296.86 291.09 43.49 o -8 -4 1 10442.93 10875.40 181.82 o -7 -4 1 14.63 51.10 19.85 o -6 -4 1 5168.15 5517.09 268.88 o -5 -4 1 144.80 161.34 14.58 o -4 -4 1 2486.87 2605.16 111.12 o -3 -4 1 4881.79 5076.79 255.35 o -2 -4 1 10725.40 11254.43 148.85 o -1 -4 1 41870.62 44308.43 651.88 o 0 -4 1 136.51 121.02 11.56 o 1 -4 1 6935.21 6979.09 102.13 o 2 -4 1 39.01 35.13 4.67 o 3 -4 1 5214.29 5131.52 171.23 o 4 -4 1 2857.14 2709.87 103.90 o 5 -4 1 6987.17 7043.51 210.54 o 6 -4 1 6824.55 6541.03 158.87 o 7 -4 1 3691.37 3749.03 72.53 o 8 -4 1 317.37 306.41 28.21 o 9 -4 1 97.37 120.47 25.60 o 10 -4 1 1898.35 1956.88 108.91 o -12 -3 1 4861.56 4994.02 157.83 o -11 -3 1 2.53 29.69 59.52 o -10 -3 1 2865.36 3040.23 133.49 o -9 -3 1 602.19 565.19 69.92 o -8 -3 1 1102.78 1115.72 45.20 o -7 -3 1 2539.43 2566.19 77.58 o -6 -3 1 6340.41 6476.61 107.96 o -5 -3 1 15920.03 16303.31 247.77 o -4 -3 1 746.18 693.27 19.43 o -3 -3 1 4064.56 4191.73 78.62 o -2 -3 1 2417.76 2676.92 137.99 o -1 -3 1 414.84 596.05 17.44 o 0 -3 1 4015.03 4289.28 127.84 o 1 -3 1 24539.62 24804.93 285.66 o 2 -3 1 10724.19 10895.59 161.53 o 3 -3 1 16609.64 16817.25 346.83 o 4 -3 1 78.20 71.78 16.01 o 5 -3 1 33.04 26.58 17.13 o 6 -3 1 4226.71 4158.98 122.15 o 7 -3 1 212.13 214.66 26.69 o 8 -3 1 12143.84 12442.63 251.96 o 9 -3 1 636.01 572.78 60.21 o 10 -3 1 2778.90 2762.11 138.20 o 11 -3 1 219.68 114.04 83.41 o -12 -2 1 145.39 -105.43 105.43 o -11 -2 1 1040.63 1023.43 92.70 o -10 -2 1 2213.06 2191.57 105.96 o -9 -2 1 5617.52 5810.98 133.98 o -8 -2 1 517.17 545.21 37.04 o -7 -2 1 3888.42 3790.24 76.78 o -6 -2 1 1535.09 1564.13 43.77 o -5 -2 1 3824.52 4009.28 75.74 o -4 -2 1 996.23 987.93 22.43 o -3 -2 1 36623.23 38787.09 568.50 o -2 -2 1 5769.58 5630.95 87.15 o -1 -2 1 13733.90 12829.32 1408.68 o 0 -2 1 3913.78 4124.41 124.94 o 1 -2 1 3.91 8.67 2.70 o 2 -2 1 5789.51 5756.65 95.67 o 3 -2 1 2.08 22.36 9.67 o 4 -2 1 25257.75 25829.17 471.52 o 5 -2 1 3886.42 4055.38 88.25 o 6 -2 1 3360.68 3457.89 82.16 o 7 -2 1 153.09 166.32 23.85 o 8 -2 1 1168.24 1186.71 49.99 o 9 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