# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title '[EuBr2(H2O)6]Br' _shelx_refln_list_code 4 _shelx_F_calc_maximum 243.99 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 8.1672 _cell_length_b 6.7538 _cell_length_c 12.5451 _cell_angle_alpha 90.000 _cell_angle_beta 127.077 _cell_angle_gamma 90.000 _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 10127.12 9213.17 130.52 o 2 0 0 1918.42 1768.62 65.24 o 3 0 0 123.74 146.74 47.44 o 4 0 0 26184.06 26408.81 110.02 o 5 0 0 7096.69 7071.33 96.83 o 6 0 0 6399.20 6282.42 104.69 o 7 0 0 58.93 104.00 62.63 o 8 0 0 965.63 1126.52 68.34 o 9 0 0 958.36 991.68 71.30 o 0 1 0 5704.12 5812.25 118.88 o 1 1 0 8863.46 8890.18 114.13 o 2 1 0 4725.97 4518.43 49.93 o 3 1 0 918.19 834.55 36.07 o 4 1 0 1953.24 1892.44 38.33 o 5 1 0 7415.67 7325.51 108.07 o 6 1 0 80.45 98.30 35.12 o 7 1 0 448.85 470.09 35.43 o 8 1 0 73.65 62.52 40.54 o 9 1 0 763.52 833.99 47.74 o 0 2 0 7077.96 7184.90 83.03 o 1 2 0 1104.69 1087.24 39.04 o 2 2 0 198.60 219.87 37.01 o 3 2 0 271.06 271.92 33.96 o 4 2 0 1423.79 1381.14 37.06 o 5 2 0 2239.60 2156.40 50.69 o 6 2 0 1502.03 1521.46 36.55 o 7 2 0 61.52 95.50 37.41 o 8 2 0 78.41 68.30 39.11 o 0 3 0 17183.27 18345.72 172.20 o 1 3 0 26928.98 27964.12 539.43 o 2 3 0 12.55 19.23 35.94 o 3 3 0 1632.04 1582.16 42.51 o 4 3 0 4795.89 4688.71 125.60 o 5 3 0 16658.83 17095.88 392.08 o 6 3 0 1123.85 1074.44 38.17 o 7 3 0 558.44 541.68 41.32 o 8 3 0 157.30 195.95 41.35 o 0 4 0 18025.48 19357.94 256.49 o 1 4 0 562.19 647.72 39.81 o 2 4 0 1219.19 1214.09 37.98 o 3 4 0 419.21 392.57 35.11 o 4 4 0 5648.59 5357.04 144.63 o 5 4 0 1223.39 1119.01 41.71 o 6 4 0 1581.02 1614.69 60.77 o 7 4 0 76.77 122.15 38.10 o 8 4 0 328.08 354.87 45.08 o 0 5 0 3163.61 3170.99 81.90 o 1 5 0 806.40 846.10 35.91 o 2 5 0 1745.25 1638.15 36.36 o 3 5 0 11.41 64.46 35.33 o 4 5 0 1416.16 1332.38 47.95 o 5 5 0 583.30 591.07 41.32 o 6 5 0 566.72 572.50 40.91 o 7 5 0 4.93 27.71 43.75 o 0 6 0 10402.83 11011.67 227.86 o 1 6 0 3129.86 3141.55 80.74 o 2 6 0 338.39 359.37 35.69 o 3 6 0 228.12 193.61 35.24 o 4 6 0 3447.36 3446.63 101.30 o 5 6 0 3960.41 3922.16 102.28 o 6 6 0 1845.95 1791.80 70.23 o 7 6 0 132.67 110.93 44.53 o 0 7 0 1995.82 2188.54 54.30 o 1 7 0 2689.47 2739.73 64.64 o 2 7 0 36.75 87.23 35.89 o 3 7 0 443.79 478.52 38.45 o 4 7 0 363.54 381.87 38.21 o 5 7 0 1964.60 1830.22 56.96 o 6 7 0 124.11 189.58 45.25 o 0 8 0 248.42 290.85 58.45 o 1 8 0 827.35 828.34 35.38 o 2 8 0 0.04 46.10 37.32 o 3 8 0 564.23 560.60 39.51 o 4 8 0 32.17 61.31 44.16 o 0 9 0 2731.29 2600.96 102.39 o 1 9 0 946.27 989.88 39.41 o 2 9 0 234.50 195.06 40.63 o -9 1 1 1817.07 1819.78 51.91 o -8 1 1 1795.71 1860.64 48.83 o -7 1 1 3388.71 3478.98 49.82 o -6 1 1 201.94 234.13 34.19 o -5 1 1 1844.49 1720.15 35.43 o -4 1 1 9945.84 9590.39 124.76 o -3 1 1 37911.09 38103.81 587.97 o -2 1 1 18.69 74.66 39.00 o -1 1 1 3978.34 3658.80 91.39 o 0 1 1 2708.91 2493.93 74.76 o 1 1 1 41163.62 41329.04 511.38 o 2 1 1 15828.06 15384.00 192.64 o 3 1 1 7811.58 7595.59 86.68 o 4 1 1 476.72 473.10 36.40 o 5 1 1 4595.23 4631.49 43.61 o 6 1 1 3850.77 3935.11 72.16 o 7 1 1 3538.40 3595.63 81.23 o 8 1 1 115.95 173.53 42.66 o -9 2 1 751.68 736.60 43.80 o -8 2 1 5876.17 5959.06 79.90 o -7 2 1 606.41 647.34 37.50 o -6 2 1 1006.84 1004.22 35.03 o -5 2 1 83.17 130.49 32.80 o -4 2 1 24487.43 25406.92 387.66 o -3 2 1 11837.39 11790.08 184.43 o -2 2 1 13312.29 13158.26 214.98 o -1 2 1 7912.56 8176.46 109.40 o 0 2 1 11941.97 12153.88 90.28 o 1 2 1 13798.84 13333.40 274.21 o 2 2 1 24319.17 24484.77 604.60 o 3 2 1 115.24 125.56 33.92 o 4 2 1 1749.61 1654.11 40.68 o 5 2 1 248.20 257.53 36.82 o 6 2 1 7622.82 7661.62 127.42 o 7 2 1 1697.88 1677.25 43.14 o 8 2 1 877.92 880.09 45.41 o -9 3 1 19.48 1.57 42.30 o -8 3 1 2.20 86.50 38.58 o -7 3 1 88.26 159.90 37.83 o -6 3 1 709.31 689.00 34.63 o -5 3 1 60.47 80.81 32.61 o -4 3 1 92.41 96.95 34.77 o -3 3 1 1328.45 1286.02 33.93 o -2 3 1 908.63 928.52 33.90 o -1 3 1 308.26 335.60 37.68 o 0 3 1 7.06 17.17 35.07 o 1 3 1 4624.09 4622.66 95.87 o 2 3 1 235.76 230.49 39.69 o 3 3 1 557.81 571.77 36.38 o 4 3 1 46.95 58.77 34.59 o 5 3 1 303.58 356.41 36.61 o 6 3 1 55.21 97.02 36.08 o 7 3 1 148.64 168.09 38.53 o 8 3 1 49.58 111.73 44.77 o -8 4 1 1758.73 1719.72 48.93 o -7 4 1 433.93 492.84 39.76 o -6 4 1 220.25 195.55 37.38 o -5 4 1 854.04 832.97 35.11 o -4 4 1 4728.03 4552.25 155.00 o -3 4 1 7790.33 7656.94 166.93 o -2 4 1 6629.55 6528.18 154.35 o -1 4 1 21.27 51.92 32.93 o 0 4 1 2116.19 2128.25 38.27 o 1 4 1 15452.08 15791.59 300.83 o 2 4 1 14006.38 14171.62 284.86 o 3 4 1 1276.66 1244.57 52.01 o 4 4 1 354.80 340.75 36.77 o 5 4 1 1035.40 1010.51 37.90 o 6 4 1 3309.48 3233.98 72.99 o 7 4 1 1626.03 1586.38 42.56 o -8 5 1 1235.38 1281.32 43.66 o -7 5 1 1833.42 1736.89 65.40 o -6 5 1 6.54 0.00 38.76 o -5 5 1 1758.99 1684.19 53.19 o -4 5 1 3584.98 3510.79 104.85 o -3 5 1 14213.95 14662.60 412.56 o -2 5 1 696.30 722.36 35.72 o -1 5 1 588.18 591.87 34.69 o 0 5 1 18.50 76.50 32.31 o 1 5 1 14150.19 14591.58 361.51 o 2 5 1 5726.67 5721.57 110.34 o 3 5 1 2187.84 2162.53 56.67 o 4 5 1 353.35 375.40 39.55 o 5 5 1 2124.58 2027.79 47.94 o 6 5 1 2442.88 2333.24 84.42 o 7 5 1 2141.32 2008.25 52.57 o -7 6 1 22.57 67.14 41.73 o -6 6 1 65.93 131.35 37.49 o -5 6 1 382.30 383.21 38.02 o -4 6 1 648.17 674.59 36.50 o -3 6 1 9.47 37.47 34.52 o -2 6 1 478.41 503.81 35.49 o -1 6 1 729.62 687.80 37.57 o 0 6 1 475.95 524.33 34.97 o 1 6 1 37.88 82.38 35.10 o 2 6 1 1544.93 1568.60 37.43 o 3 6 1 268.78 298.17 36.82 o 4 6 1 10.12 24.18 40.05 o 5 6 1 41.92 73.05 39.65 o 6 6 1 445.54 444.80 42.90 o -6 7 1 244.98 227.55 42.11 o -5 7 1 209.03 218.02 37.43 o -4 7 1 2940.09 2891.90 89.62 o -3 7 1 2113.11 2187.31 80.13 o -2 7 1 1151.78 1153.43 37.74 o -1 7 1 61.69 115.51 38.37 o 0 7 1 1563.73 1629.95 40.36 o 1 7 1 1942.00 2003.96 47.89 o 2 7 1 3456.38 3443.59 77.58 o 3 7 1 430.76 482.69 39.64 o 4 7 1 254.04 199.53 38.07 o 5 7 1 316.99 319.21 43.67 o -5 8 1 190.74 272.36 42.49 o -4 8 1 2181.33 2186.08 82.10 o -3 8 1 2455.20 2342.88 77.00 o -2 8 1 977.95 937.44 40.37 o -1 8 1 17.85 34.25 37.34 o 0 8 1 932.66 978.09 36.07 o 1 8 1 2899.05 2798.54 62.06 o 2 8 1 3212.44 3168.23 81.31 o 3 8 1 343.13 343.75 40.03 o 4 8 1 123.67 145.59 43.08 o -3 9 1 275.89 273.99 40.39 o -2 9 1 12.17 69.92 41.72 o -1 9 1 0.05 14.33 43.05 o 0 9 1 85.29 69.78 39.55 o 1 9 1 341.73 390.72 42.21 o 2 9 1 0.16 72.92 42.08 o -9 0 2 29.35 82.72 56.02 o -8 0 2 3623.15 3642.61 72.26 o -7 0 2 5584.21 5786.72 158.85 o -6 0 2 9985.78 9878.30 113.33 o -5 0 2 556.76 532.03 50.72 o -4 0 2 4867.33 4769.59 133.93 o -3 0 2 2045.01 2259.91 59.23 o -2 0 2 59531.48 62139.79 1991.74 o -1 0 2 13986.74 13003.40 361.61 o 0 0 2 9191.70 8278.25 147.48 o 1 0 2 569.55 649.31 64.23 o 2 0 2 34830.34 33344.85 451.72 o 3 0 2 14553.03 14499.50 156.69 o 4 0 2 14956.38 15617.56 296.56 o 5 0 2 12.28 69.28 51.81 o 6 0 2 1270.31 1318.62 58.97 o 7 0 2 1387.59 1491.93 71.03 o 8 0 2 4122.69 4077.00 116.52 o -9 1 2 185.18 200.30 43.85 o -8 1 2 199.09 219.34 36.58 o -7 1 2 4603.27 4667.53 45.96 o -6 1 2 1076.27 1090.20 33.94 o -5 1 2 1587.62 1537.55 34.27 o -4 1 2 56.05 63.06 34.06 o -3 1 2 15432.60 16305.95 241.43 o -2 1 2 4530.66 4427.30 51.32 o -1 1 2 10827.20 10244.22 174.32 o 0 1 2 96.93 129.07 55.44 o 1 1 2 1367.54 1302.57 49.19 o 2 1 2 8.83 37.29 36.21 o 3 1 2 9335.76 9135.16 112.88 o 4 1 2 489.72 495.81 40.12 o 5 1 2 184.63 179.44 38.26 o 6 1 2 56.14 278.76 41.84 o 7 1 2 1319.25 1421.77 42.28 o 8 1 2 406.46 497.51 45.50 o -9 2 2 36.09 84.66 39.37 o -8 2 2 420.61 447.90 35.00 o -7 2 2 1656.65 1681.03 36.31 o -6 2 2 1963.78 1953.86 35.00 o -5 2 2 515.82 520.07 34.77 o -4 2 2 415.63 415.21 34.01 o -3 2 2 1319.88 1380.79 35.39 o -2 2 2 12077.11 12070.00 250.46 o -1 2 2 8111.70 7910.54 94.48 o 0 2 2 244.03 270.65 40.94 o 1 2 2 57.60 94.33 38.87 o 2 2 2 4625.91 4503.02 102.61 o 3 2 2 2664.81 2593.52 61.37 o 4 2 2 675.46 671.88 34.93 o 5 2 2 84.50 123.96 40.53 o 6 2 2 131.92 210.64 46.08 o 7 2 2 338.28 462.24 42.50 o 8 2 2 522.40 591.36 45.59 o -9 3 2 549.69 535.97 41.96 o -8 3 2 603.89 608.57 40.55 o -7 3 2 7874.15 7841.46 135.10 o -6 3 2 4577.07 4549.15 92.92 o -5 3 2 2455.06 2323.33 53.02 o -4 3 2 816.07 808.28 36.38 o -3 3 2 17045.35 17537.65 429.38 o -2 3 2 21609.69 22743.86 506.24 o -1 3 2 21896.66 23135.57 218.41 o 0 3 2 63.07 83.95 42.51 o 1 3 2 2994.03 2905.60 52.01 o 2 3 2 4696.89 4628.54 122.70 o 3 3 2 25387.29 26184.87 595.88 o 4 3 2 2647.49 2566.68 75.80 o 5 3 2 549.48 570.26 41.24 o 6 3 2 110.11 136.05 38.75 o 7 3 2 3191.13 3194.90 72.93 o -9 4 2 21.06 40.76 44.60 o -8 4 2 807.04 782.63 39.92 o -7 4 2 689.54 683.98 35.69 o -6 4 2 3643.78 3646.76 92.37 o -5 4 2 242.12 278.89 34.42 o -4 4 2 615.15 613.91 33.89 o -3 4 2 161.85 212.59 32.37 o -2 4 2 15171.41 15683.10 416.63 o -1 4 2 541.67 552.64 34.78 o 0 4 2 1455.46 1454.77 42.29 o 1 4 2 801.21 794.64 36.99 o 2 4 2 6946.43 6838.65 101.62 o 3 4 2 2178.15 2086.62 63.94 o 4 4 2 2921.57 2831.96 95.61 o 5 4 2 192.04 253.60 37.62 o 6 4 2 526.52 515.51 40.82 o 7 4 2 284.64 397.53 45.55 o -8 5 2 333.40 386.22 46.48 o -7 5 2 117.96 184.19 42.51 o -6 5 2 1101.81 1122.82 41.57 o -5 5 2 3.53 28.67 33.01 o -4 5 2 222.04 184.51 34.61 o -3 5 2 214.86 229.12 35.19 o -2 5 2 3642.88 3683.74 72.06 o -1 5 2 201.45 291.19 35.42 o 0 5 2 1352.68 1325.03 38.22 o 1 5 2 18.46 44.85 36.17 o 2 5 2 1596.42 1670.05 54.67 o 3 5 2 905.18 975.63 43.91 o 4 5 2 1460.29 1465.42 41.07 o 5 5 2 12.31 105.35 46.37 o 6 5 2 313.71 355.60 46.32 o -7 6 2 2584.24 2451.21 49.07 o -6 6 2 3232.72 3117.84 81.82 o -5 6 2 590.83 603.40 38.09 o -4 6 2 514.03 498.38 35.35 o -3 6 2 2687.74 2717.33 88.26 o -2 6 2 11803.40 12472.60 365.13 o -1 6 2 5420.54 5512.85 105.91 o 0 6 2 282.65 333.08 35.61 o 1 6 2 42.36 61.58 34.17 o 2 6 2 4647.62 4713.35 105.10 o 3 6 2 4894.51 4955.07 134.24 o 4 6 2 1785.79 1674.04 39.60 o 5 6 2 120.13 117.91 42.46 o 6 6 2 312.93 283.04 49.44 o -6 7 2 318.83 330.34 43.75 o -5 7 2 280.50 259.79 38.51 o -4 7 2 194.05 221.35 37.14 o -3 7 2 1283.15 1369.93 37.24 o -2 7 2 1678.72 1688.19 46.52 o -1 7 2 2891.56 3013.33 64.26 o 0 7 2 209.80 221.63 34.84 o 1 7 2 349.23 354.87 35.80 o 2 7 2 883.57 903.61 40.57 o 3 7 2 3128.15 3046.64 79.37 o 4 7 2 157.15 195.01 43.13 o 5 7 2 168.90 193.49 43.01 o -5 8 2 218.96 212.87 42.36 o -4 8 2 16.63 76.64 40.27 o -3 8 2 485.81 493.59 37.02 o -2 8 2 9.20 44.41 35.96 o -1 8 2 884.83 888.58 43.07 o 0 8 2 22.88 68.79 36.59 o 1 8 2 505.10 467.55 38.54 o 2 8 2 26.72 38.37 41.57 o 3 8 2 569.31 612.44 43.03 o 4 8 2 92.52 132.58 45.89 o -3 9 2 872.12 912.64 40.56 o -2 9 2 2384.32 2346.21 90.25 o -1 9 2 1078.99 1112.12 44.04 o 0 9 2 417.97 432.45 45.86 o 1 9 2 126.21 125.16 42.46 o -10 1 3 1058.44 1140.83 42.44 o -9 1 3 1659.86 1757.59 52.59 o -8 1 3 25.83 91.98 35.62 o -7 1 3 1716.01 1628.87 33.75 o -6 1 3 2717.77 2619.50 60.99 o -5 1 3 22281.33 23156.77 340.43 o -4 1 3 1167.43 1052.19 36.95 o -3 1 3 342.13 282.10 36.59 o -2 1 3 137.37 95.52 39.06 o -1 1 3 38751.01 36751.10 347.92 o 0 1 3 11870.72 11210.59 166.59 o 1 1 3 12641.83 12317.76 157.69 o 2 1 3 685.49 676.49 40.55 o 3 1 3 3757.02 3693.80 43.69 o 4 1 3 6561.05 6614.05 72.35 o 5 1 3 8032.66 8412.45 123.12 o 6 1 3 69.14 111.15 40.92 o 7 1 3 389.16 402.95 45.50 o -10 2 3 2323.15 2394.61 49.52 o -9 2 3 387.82 443.30 37.84 o -8 2 3 697.11 682.01 37.22 o -7 2 3 50.64 42.65 32.74 o -6 2 3 13218.37 13142.34 237.16 o -5 2 3 6353.56 6287.73 81.81 o -4 2 3 15295.53 15688.53 159.35 o -3 2 3 198.32 186.50 33.02 o -2 2 3 7729.12 7559.57 173.70 o -1 2 3 11930.67 11555.38 152.21 o 0 2 3 55888.75 56273.07 1599.23 o 1 2 3 62.44 62.40 40.94 o 2 2 3 476.08 469.89 37.71 o 3 2 3 236.32 237.39 37.55 o 4 2 3 12698.57 12614.05 257.71 o 5 2 3 1971.27 1973.91 40.88 o 6 2 3 1128.18 1093.57 41.44 o 7 2 3 16.59 41.34 46.04 o -9 3 3 79.37 127.19 40.97 o -8 3 3 118.93 112.35 36.02 o -7 3 3 158.76 173.32 34.54 o -6 3 3 212.10 269.55 32.83 o -5 3 3 174.25 292.84 43.18 o -4 3 3 509.31 489.02 33.47 o -3 3 3 227.58 241.29 31.75 o -2 3 3 3295.64 3340.35 62.83 o -1 3 3 454.86 552.62 37.03 o 0 3 3 2.87 28.51 40.88 o 1 3 3 422.71 455.88 39.38 o 2 3 3 1047.66 1005.75 37.75 o 3 3 3 653.38 658.94 40.79 o 4 3 3 18.93 34.63 39.76 o 5 3 3 334.46 308.35 40.76 o 6 3 3 67.79 145.44 41.96 o 7 3 3 27.15 83.30 47.46 o -9 4 3 871.85 968.18 41.68 o -8 4 3 111.70 96.66 37.41 o -7 4 3 268.34 292.97 34.23 o -6 4 3 4897.20 4783.07 89.60 o -5 4 3 5324.91 5303.72 144.40 o -4 4 3 1723.99 1705.16 50.35 o -3 4 3 1.74 25.79 31.47 o -2 4 3 1145.50 1163.28 44.05 o -1 4 3 8971.75 9363.31 179.54 o 0 4 3 12387.99 12877.83 236.00 o 1 4 3 963.98 989.70 38.33 o 2 4 3 448.76 445.38 41.34 o 3 4 3 1889.96 1882.72 44.49 o 4 4 3 4202.93 4110.16 116.28 o 5 4 3 2595.54 2564.33 74.52 o 6 4 3 995.66 950.45 46.23 o -8 5 3 1.69 18.05 42.92 o -7 5 3 797.97 718.14 41.70 o -6 5 3 2550.45 2526.38 81.44 o -5 5 3 11783.99 12128.23 242.69 o -4 5 3 701.82 697.91 34.49 o -3 5 3 597.29 593.69 33.33 o -2 5 3 579.27 603.25 38.58 o -1 5 3 17459.42 18597.20 293.98 o 0 5 3 5508.05 5523.72 127.27 o 1 5 3 3053.50 2977.08 64.33 o 2 5 3 143.78 170.73 38.21 o 3 5 3 2209.24 2109.99 41.52 o 4 5 3 2362.24 2269.61 59.38 o 5 5 3 3441.60 3227.88 87.67 o 6 5 3 90.54 99.80 53.34 o -8 6 3 38.33 47.41 40.74 o -7 6 3 199.25 182.51 38.44 o -6 6 3 401.57 381.72 43.25 o -5 6 3 1.00 63.88 36.30 o -4 6 3 230.24 263.83 32.82 o -3 6 3 1253.77 1286.12 46.65 o -2 6 3 628.17 621.34 36.75 o -1 6 3 5.61 40.86 36.44 o 0 6 3 735.78 745.52 35.99 o 1 6 3 376.60 349.01 35.65 o 2 6 3 168.38 233.98 40.03 o 3 6 3 100.91 131.55 39.22 o 4 6 3 585.92 561.59 43.71 o 5 6 3 6.91 26.78 47.34 o -7 7 3 177.22 180.96 42.18 o -6 7 3 1434.31 1348.35 42.35 o -5 7 3 1755.65 1849.06 73.52 o -4 7 3 1543.00 1506.50 47.85 o -3 7 3 32.51 54.25 34.72 o -2 7 3 1188.82 1176.80 35.95 o -1 7 3 2069.15 2240.15 66.34 o 0 7 3 3856.58 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