# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [Ni(H2O)6][Na4.20water][V10O28].4H2O P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 471.14 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.8096 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9246 _cell_length_b 13.8617 _cell_length_c 18.3407 _cell_angle_alpha 91.807 _cell_angle_beta 91.848 _cell_angle_gamma 104.317 _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 52725.01 58734.46 197.40 o 2 0 0 2858.67 2935.84 69.78 o 3 0 0 8447.53 8815.07 137.05 o 4 0 0 13506.88 13438.24 194.26 o 5 0 0 14.10 71.04 44.63 o 6 0 0 25937.12 25713.46 335.08 o 7 0 0 354.16 406.74 64.12 o 8 0 0 1491.63 1676.64 110.64 o 9 0 0 1486.72 1494.33 126.36 o 10 0 0 259.02 312.44 73.55 o -10 1 0 280.36 215.00 83.61 o -9 1 0 5261.91 5166.33 218.15 o -8 1 0 2303.77 2441.72 135.79 o -7 1 0 800.65 655.69 81.73 o -6 1 0 11990.99 11833.27 227.57 o -5 1 0 387.80 492.24 55.95 o -4 1 0 31.42 33.32 36.46 o -3 1 0 1164.38 1151.08 57.84 o -2 1 0 54.49 36.46 34.58 o -1 1 0 739.13 583.40 32.69 o 0 1 0 20.85 155.43 15.78 o 1 1 0 19.04 104.36 27.66 o 2 1 0 1064.15 1139.76 53.44 o 3 1 0 1527.89 1445.92 64.75 o 4 1 0 2763.33 2418.46 90.53 o 5 1 0 2529.39 2237.40 98.70 o 6 1 0 22119.37 22137.64 319.36 o 7 1 0 5.89 -5.03 59.72 o 8 1 0 1103.02 1163.02 107.50 o 9 1 0 2041.12 2224.83 142.71 o 10 1 0 404.60 398.57 81.10 o -10 2 0 26.86 30.18 63.49 o -9 2 0 463.63 553.85 89.90 o -8 2 0 2481.00 2390.17 142.71 o -7 2 0 96.31 134.53 58.47 o -6 2 0 91.74 28.29 50.29 o -5 2 0 1952.15 1945.07 90.53 o -4 2 0 3163.89 3226.28 98.70 o -3 2 0 7849.86 8191.44 133.28 o -2 2 0 2396.61 2519.67 66.64 o -1 2 0 1474.15 1330.24 45.89 o 0 2 0 6620.02 8137.90 77.95 o 1 2 0 2119.98 1899.18 56.58 o 2 2 0 5999.46 6177.84 108.76 o 3 2 0 6577.52 6329.35 128.88 o 4 2 0 474.53 531.85 50.92 o 5 2 0 24.94 0.00 47.15 o 6 2 0 1087.15 1221.49 90.53 o 7 2 0 47.42 95.56 50.29 o 8 2 0 624.36 519.90 88.64 o 9 2 0 14.40 -35.83 68.52 o 10 2 0 709.15 588.43 115.04 o -10 3 0 515.09 528.70 88.01 o -9 3 0 599.18 590.31 99.33 o -8 3 0 293.51 214.37 66.64 o -7 3 0 1117.57 1236.57 95.56 o -6 3 0 3960.02 3675.15 130.76 o -5 3 0 521.55 553.22 62.24 o -4 3 0 411.66 371.54 44.63 o -3 3 0 14440.41 14207.72 179.80 o -2 3 0 1129.32 898.98 51.55 o -1 3 0 126.77 32.69 34.58 o 0 3 0 260.04 257.01 29.11 o 1 3 0 4413.69 4785.36 95.56 o 2 3 0 1973.44 1987.82 77.33 o 3 3 0 17770.12 17483.04 220.66 o 4 3 0 490.66 418.06 53.44 o 5 3 0 755.99 805.31 73.55 o 6 3 0 8337.13 8589.38 212.49 o 7 3 0 1508.72 1398.77 108.76 o 8 3 0 900.11 885.78 99.33 o 9 3 0 1035.69 737.42 113.79 o 10 3 0 1311.38 1285.61 144.59 o -11 4 0 663.60 678.95 110.02 o -10 4 0 368.84 452.64 90.53 o -9 4 0 429.61 440.06 82.35 o -8 4 0 335.77 390.40 76.70 o -7 4 0 776.30 584.65 82.35 o -6 4 0 8261.81 7837.51 190.48 o -5 4 0 5833.10 5667.37 147.11 o -4 4 0 538.52 645.63 60.35 o -3 4 0 145991.34 146658.25 599.74 o -2 4 0 64.28 62.87 37.72 o -1 4 0 218.59 308.67 43.38 o 0 4 0 11354.90 12423.54 331.93 o 1 4 0 218882.41 226288.11 3380.31 o 2 4 0 23194.57 23616.88 243.92 o 3 4 0 121511.34 127438.85 621.12 o 4 4 0 123.10 130.76 48.41 o 5 4 0 28.30 42.12 48.41 o 6 4 0 530.28 567.68 76.07 o 7 4 0 3851.43 3773.22 167.22 o 8 4 0 8.95 66.64 64.75 o 9 4 0 6.91 -30.80 80.47 o -11 5 0 16.60 -34.58 82.35 o -10 5 0 215.94 159.05 72.92 o -9 5 0 236.47 376.57 76.70 o -8 5 0 484.96 526.82 76.07 o -7 5 0 1096.44 988.88 88.64 o -6 5 0 2396.67 2581.28 116.30 o -5 5 0 4123.50 4359.76 134.53 o -4 5 0 4184.69 4395.59 125.10 o -3 5 0 4148.40 4312.61 115.67 o -2 5 0 296.47 342.62 44.01 o -1 5 0 557.92 604.77 46.52 o 0 5 0 224.92 255.34 33.06 o 1 5 0 21760.43 21926.41 237.00 o 2 5 0 2951.14 2940.24 104.36 o 3 5 0 8.99 13.20 48.41 o 4 5 0 5259.19 5244.91 155.91 o 5 5 0 1.04 18.23 51.55 o 6 5 0 77.77 74.18 52.18 o 7 5 0 1980.27 1945.07 131.39 o 8 5 0 50.51 90.53 62.24 o 9 5 0 891.57 794.00 116.30 o -10 6 0 251.72 336.33 73.55 o -9 6 0 0.63 120.70 57.21 o -8 6 0 892.11 851.83 93.04 o -7 6 0 47.28 25.15 56.58 o -6 6 0 1204.72 1318.93 86.13 o -5 6 0 2018.08 2075.84 102.47 o -4 6 0 9540.75 9086.02 184.20 o -3 6 0 11115.81 11220.33 188.60 o -2 6 0 723.39 583.40 53.44 o -1 6 0 1034.66 980.08 62.24 o 0 6 0 13844.69 13255.83 304.90 o 1 6 0 14618.91 15313.53 216.26 o 2 6 0 34998.62 37734.07 356.45 o 3 6 0 1452.11 1610.63 89.90 o 4 6 0 115.89 110.02 54.06 o 5 6 0 618.29 547.56 70.41 o 6 6 0 1180.62 1192.57 95.56 o 7 6 0 520.24 726.73 96.81 o 8 6 0 437.10 394.80 91.16 o 9 6 0 243.18 255.86 78.58 o -10 7 0 592.67 573.34 109.39 o -9 7 0 933.10 1050.49 109.39 o -8 7 0 329.20 275.35 68.52 o -7 7 0 227.84 272.21 64.75 o -6 7 0 120.26 228.20 51.55 o -5 7 0 0.34 71.67 43.38 o -4 7 0 195.33 228.20 50.29 o -3 7 0 916.35 1107.70 72.30 o -2 7 0 329.18 401.09 47.78 o -1 7 0 126.62 204.94 42.75 o 0 7 0 16.14 80.87 33.75 o 1 7 0 188.77 140.19 50.92 o 2 7 0 4187.36 4337.13 137.68 o 3 7 0 504.28 563.91 62.87 o 4 7 0 4623.20 4591.73 155.28 o 5 7 0 1545.24 1716.24 108.76 o 6 7 0 1840.75 1786.65 126.99 o 7 7 0 1117.66 1161.76 109.39 o 8 7 0 6.91 30.80 66.64 o -10 8 0 1027.90 1270.52 121.96 o -9 8 0 1211.78 1223.37 117.56 o -8 8 0 711.71 802.80 97.44 o -7 8 0 1415.78 1247.26 102.47 o -6 8 0 6.03 0.00 51.55 o -5 8 0 2263.14 2051.95 112.53 o -4 8 0 6.47 61.61 44.63 o -3 8 0 9174.69 9685.77 197.40 o -2 8 0 42924.12 43989.23 402.97 o -1 8 0 42.14 -47.15 47.15 o 0 8 0 22829.13 22395.85 369.34 o 1 8 0 169.41 238.26 52.18 o 2 8 0 8979.59 9248.85 206.83 o 3 8 0 185.32 282.90 63.49 o 4 8 0 9220.12 9648.05 235.12 o 5 8 0 1671.69 1796.71 125.73 o 6 8 0 4205.17 4410.05 185.45 o 7 8 0 16.99 100.59 59.09 o 8 8 0 26.26 8.17 74.18 o -10 9 0 921.50 807.20 116.30 o -9 9 0 112.80 -21.37 76.07 o -8 9 0 809.49 864.41 98.70 o -7 9 0 836.43 958.71 94.93 o -6 9 0 37.71 178.54 47.78 o -5 9 0 298.96 321.87 62.24 o -4 9 0 1358.08 1311.39 92.41 o -3 9 0 6975.49 6708.43 178.54 o -2 9 0 6512.05 6137.61 169.11 o -1 9 0 659.94 650.03 76.70 o 0 9 0 2838.67 2772.74 89.78 o 1 9 0 1379.52 1240.35 99.33 o 2 9 0 2818.67 3023.23 131.39 o 3 9 0 934.84 956.82 100.59 o 4 9 0 273.46 311.82 82.98 o 5 9 0 5002.46 4962.64 196.14 o 6 9 0 354.21 299.87 91.78 o 7 9 0 168.77 144.59 79.21 o -10 10 0 3681.62 3729.84 206.83 o -9 10 0 3004.57 3241.37 179.17 o -8 10 0 1174.97 1180.62 120.70 o -7 10 0 5.17 -42.12 60.35 o -6 10 0 825.55 781.42 81.73 o -5 10 0 69.50 59.72 58.47 o -4 10 0 8959.32 8969.09 218.15 o -3 10 0 832.16 970.02 82.35 o -2 10 0 18810.74 19799.02 307.41 o -1 10 0 24546.66 25260.20 352.68 o 0 10 0 1103.99 1030.51 64.62 o 1 10 0 363.07 296.10 76.70 o 2 10 0 3024.81 3334.41 145.85 o 3 10 0 7859.14 7987.76 223.80 o 4 10 0 5923.50 6006.85 208.09 o 5 10 0 1340.37 1178.74 118.19 o 6 10 0 138.87 253.98 77.33 o 7 10 0 26.32 112.53 77.33 o -9 11 0 1311.46 1240.98 116.30 o -8 11 0 127.11 174.14 76.70 o -7 11 0 107.86 170.37 66.64 o -6 11 0 578.56 526.19 82.98 o -5 11 0 2.70 48.41 51.55 o -4 11 0 8.43 -58.47 58.47 o -3 11 0 52.41 38.35 51.55 o -2 11 0 149.57 98.70 55.32 o -1 11 0 303.99 333.19 60.98 o 0 11 0 14.92 -25.67 92.41 o 1 11 0 410.96 359.59 76.07 o 2 11 0 7.06 -5.66 60.98 o 3 11 0 3097.52 3026.37 154.65 o 4 11 0 1283.21 1236.57 119.45 o 5 11 0 2078.16 2288.95 145.22 o 6 11 0 9.92 -73.55 73.55 o -9 12 0 81.20 112.53 66.01 o -8 12 0 124.15 44.01 77.95 o -7 12 0 747.37 734.90 103.73 o -6 12 0 2021.57 1910.50 134.53 o -5 12 0 254.74 287.30 69.15 o -4 12 0 1647.36 1546.50 111.27 o -3 12 0 432.89 483.44 67.27 o -2 12 0 459.29 512.36 75.44 o -1 12 0 5044.22 5258.11 184.83 o 0 12 0 339.54 311.71 63.32 o 1 12 0 3154.27 2769.25 151.51 o 2 12 0 2.99 -6.29 66.64 o 3 12 0 1884.48 1866.49 125.73 o 4 12 0 52.69 20.75 68.52 o 5 12 0 113.13 187.97 66.64 o -9 13 0 1055.12 927.27 128.25 o -8 13 0 1490.03 1394.37 139.56 o -7 13 0 7.64 -6.92 68.52 o -6 13 0 1688.17 1564.73 126.36 o -5 13 0 1130.03 1212.69 107.50 o -4 13 0 94.64 118.19 63.49 o -3 13 0 284.13 252.72 72.30 o -2 13 0 49.28 108.13 60.98 o -1 13 0 4465.40 4792.28 186.71 o 0 13 0 502.72 436.52 67.01 o 1 13 0 63.27 -37.72 70.41 o 2 13 0 2396.87 2338.62 152.14 o 3 13 0 0.53 145.22 71.04 o 4 13 0 226.96 177.91 89.27 o -8 14 0 2071.23 2351.19 170.37 o -7 14 0 4765.72 4736.33 215.63 o -6 14 0 121.18 91.16 77.33 o -5 14 0 361.88 312.44 87.38 o -4 14 0 158.00 127.62 63.49 o -3 14 0 2278.63 2303.41 145.22 o -2 14 0 954.40 1005.23 104.36 o -1 14 0 51.39 -45.26 82.35 o 0 14 0 4496.99 4129.40 155.91 o 1 14 0 4759.88 4508.12 204.94 o 2 14 0 2328.68 2294.61 156.54 o 3 14 0 163.20 171.00 79.21 o -7 15 0 1660.03 2027.43 157.17 o -6 15 0 612.32 612.94 103.10 o -5 15 0 18.02 106.87 64.12 o -4 15 0 3.01 27.66 55.32 o -3 15 0 419.39 318.10 81.10 o -2 15 0 38.04 -33.95 68.52 o -1 15 0 76.84 84.87 73.55 o 0 15 0 2314.16 2349.29 116.14 o 1 15 0 19.13 133.28 60.35 o 2 15 0 101.70 106.87 79.84 o -6 16 0 707.33 787.08 103.73 o -5 16 0 226.41 228.83 87.38 o -4 16 0 370.83 348.28 86.76 o -3 16 0 888.99 883.90 111.90 o -2 16 0 11.76 109.39 66.01 o -1 16 0 959.98 842.40 123.22 o 0 16 0 3.42 -22.31 54.04 o 1 16 0 318.18 326.90 93.67 o -3 17 0 142.06 -15.72 82.98 o -2 17 0 20.67 15.72 70.41 o 2 -17 1 295.25 287.93 89.90 o 3 -17 1 998.64 848.69 114.42 o -1 -16 1 322.86 284.78 94.93 o 0 -16 1 97.34 70.60 97.44 o 1 -16 1 90.68 256.49 75.44 o 2 -16 1 107.94 59.09 75.44 o 3 -16 1 144.19 236.38 71.04 o 4 -16 1 46.01 126.99 62.87 o 5 -16 1 34.70 91.78 72.92 o 6 -16 1 42.75 64.12 66.01 o -2 -15 1 152.50 -30.80 93.67 o -1 -15 1 1356.20 1359.16 132.02 o 0 -15 1 2620.28 2554.06 123.10 o 1 -15 1 2458.05 2281.41 163.45 o 2 -15 1 53.69 96.18 59.09 o 3 -15 1 137.50 177.91 69.78 o 4 -15 1 1486.33 1630.12 137.05 o 5 -15 1 57.56 121.96 72.30 o 6 -15 1 204.46 202.43 84.87 o 7 -15 1 646.42 826.69 105.61 o -3 -14 1 1858.66 1752.70 147.11 o -2 -14 1 1768.71 1604.97 145.85 o -1 -14 1 564.54 733.02 101.84 o 0 -14 1 2107.46 2106.86 109.22 o 1 -14 1 2473.71 2622.77 157.17 o 2 -14 1 899.05 712.90 98.70 o 3 -14 1 981.01 1141.02 102.47 o 4 -14 1 839.01 868.18 97.44 o 5 -14 1 538.19 574.60 89.90 o 6 -14 1 3568.80 3696.52 182.94 o 7 -14 1 2596.88 2815.77 162.82 o 8 -14 1 68.83 -64.75 88.01 o -4 -13 1 143.48 164.08 76.70 o -3 -13 1 309.48 307.41 94.30 o -2 -13 1 5987.33 5945.87 222.55 o -1 -13 1 5111.48 4921.78 201.17 o 0 -13 1 6763.30 6587.62 163.81 o 1 -13 1 6.49 36.46 49.04 o 2 -13 1 350.96 277.24 78.58 o 3 -13 1 166.18 127.62 67.90 o 4 -13 1 2863.34 3031.40 158.42 o 5 -13 1 1127.54 1081.30 110.64 o 6 -13 1 2692.17 2859.15 158.42 o 7 -13 1 430.15 397.31 90.53 o 8 -13 1 441.71 330.68 99.96 o -5 -12 1 287.32 256.49 88.01 o -4 -12 1 42.67 76.07 71.67 o -3 -12 1 77.35 25.78 79.84 o -2 -12 1 2193.75 2163.85 133.28 o -1 -12 1 379.09 388.51 81.73 o 0 -12 1 1110.54 1039.34 85.18 o 1 -12 1 19.71 60.98 55.32 o 2 -12 1 112.63 147.11 57.21 o 3 -12 1 559.44 514.87 76.07 o 4 -12 1 475.14 460.18 72.30 o 5 -12 1 1636.15 1721.27 118.19 o 6 -12 1 80.36 6.29 66.64 o 7 -12 1 249.41 288.56 77.33 o 9 -12 1 683.26 546.93 103.10 o -6 -11 1 618.72 519.27 110.64 o -5 -11 1 112.51 98.70 74.18 o -4 -11 1 583.02 560.76 93.04 o -3 -11 1 10.76 59.72 57.84 o -2 -11 1 978.65 1000.83 103.73 o -1 -11 1 164.42 187.34 69.15 o 0 -11 1 3.49 81.96 42.76 o 1 -11 1 2759.11 2789.36 131.39 o 2 -11 1 3181.56 2879.26 137.68 o 3 -11 1 2.13 33.95 55.95 o 4 -11 1 593.54 720.44 77.95 o 5 -11 1 798.25 745.59 89.27 o 6 -11 1 384.39 446.98 71.04 o 7 -11 1 8.40 -32.06 66.01 o 8 -11 1 50.28 -55.95 67.90 o 9 -11 1 2465.24 2390.17 169.11 o -7 -10 1 169.73 128.88 87.38 o -6 -10 1 1749.94 1470.44 141.45 o -5 -10 1 598.72 473.38 99.33 o -4 -10 1 682.15 799.03 88.01 o -3 -10 1 1887.09 2028.69 126.99 o -2 -10 1 979.92 763.82 94.30 o -1 -10 1 1.39 -64.75 64.75 o 0 -10 1 5446.30 5461.30 128.69 o 1 -10 1 3338.04 3052.77 140.19 o 2 -10 1 4838.14 4873.37 163.45 o 3 -10 1 8667.50 8545.38 209.97 o 4 -10 1 683.29 702.84 77.33 o 5 -10 1 47.59 25.15 60.98 o 6 -10 1 339.73 392.28 79.21 o 7 -10 1 891.43 963.74 99.96 o 8 -10 1 1207.73 1178.11 109.39 o 9 -10 1 1512.74 1633.89 135.79 o 10 -10 1 1207.34 1180.62 145.22 o -7 -9 1 593.51 708.50 104.99 o -6 -9 1 272.03 335.08 82.35 o -5 -9 1 1986.19 1902.95 128.25 o -4 -9 1 2778.75 2683.75 142.08 o -3 -9 1 7448.96 7601.13 208.72 o -2 -9 1 1688.21 1692.35 107.50 o -1 -9 1 46.29 86.76 56.58 o 0 -9 1 10556.53 9972.21 159.94 o 1 -9 1 69606.84 71318.98 557.62 o 2 -9 1 18814.54 18899.41 286.67 o 3 -9 1 10094.17 9805.84 208.72 o 4 -9 1 3507.46 3558.85 136.42 o 5 -9 1 42.57 41.49 55.95 o 6 -9 1 190.91 307.41 54.69 o 7 -9 1 5841.53 5791.22 196.14 o 8 -9 1 49.33 135.16 59.72 o 9 -9 1 7.79 101.21 62.24 o 10 -9 1 2355.38 2259.40 166.59 o -8 -8 1 3341.38 3291.04 183.57 o -7 -8 1 377.16 324.39 77.95 o -6 -8 1 74.63 89.90 76.07 o -5 -8 1 5009.37 5380.70 189.86 o -4 -8 1 626.38 632.43 77.95 o -3 -8 1 57.62 45.26 55.95 o -2 -8 1 3173.27 3202.39 132.02 o -1 -8 1 1084.01 1019.69 81.10 o 0 -8 1 515.49 429.65 48.87 o 1 -8 1 1187.73 1156.73 78.58 o 2 -8 1 1886.76 1929.99 98.07 o 3 -8 1 933.98 1008.37 79.21 o 4 -8 1 384.58 340.73 57.84 o 5 -8 1 349.21 369.65 62.24 o 6 -8 1 1433.67 1668.46 105.61 o 7 -8 1 3757.14 3884.49 163.45 o 8 -8 1 762.70 997.68 100.59 o 9 -8 1 0.01 -49.04 68.52 o 10 -8 1 3897.95 4013.37 198.03 o -8 -7 1 262.57 360.85 93.67 o -7 -7 1 203.61 218.15 77.33 o -6 -7 1 9.51 -47.78 63.49 o -5 -7 1 53.62 89.90 59.09 o -4 -7 1 22.62 -4.40 55.32 o -3 -7 1 241.64 389.14 65.38 o -2 -7 1 7793.44 7898.49 184.83 o -1 -7 1 212.02 158.42 54.69 o 0 -7 1 1460.80 1455.18 61.33 o 1 -7 1 726.37 795.88 59.72 o 2 -7 1 6036.22 6323.06 150.88 o 3 -7 1 1650.84 1650.86 83.61 o 4 -7 1 7195.53 6897.66 168.48 o 5 -7 1 685.10 617.34 67.90 o 6 -7 1 46.74 0.00 54.06 o 7 -7 1 1021.18 1155.48 92.41 o 8 -7 1 3.17 11.94 49.66 o 9 -7 1 618.71 589.05 96.81 o 10 -7 1 9.27 69.78 69.78 o -9 -6 1 1335.49 1447.18 130.13 o -8 -6 1 179.99 226.95 82.35 o -7 -6 1 61.39 77.33 75.44 o -6 -6 1 461.20 502.30 77.95 o -5 -6 1 2175.07 2422.23 118.82 o -4 -6 1 185.47 115.04 58.47 o -3 -6 1 760.04 752.51 71.67 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