# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Cs3(Mo2O7)Br in P 63/m m c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 441.70 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7297 loop_ _symmetry_equiv_pos_as_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, -y, -z' '-x, -x+y, -z' 'y, x, -z' '-y, -x, -z+1/2' 'x, x-y, -z+1/2' '-x+y, 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' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' 'y, x, z-1/2' '-x, -x+y, z-1/2' 'x-y, -y, z-1/2' _cell_length_a 6.3993 _cell_length_b 6.3993 _cell_length_c 16.4870 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 0 111.90 142.67 21.91 o -1 2 0 195101.25 167609.09 608.60 o 0 2 0 2307.96 2631.66 53.64 o -1 3 0 494.21 532.94 15.89 o 0 3 0 111341.99 106392.72 12464.43 o -2 4 0 117639.55 113790.70 3025.05 o -1 4 0 25.00 67.89 14.32 o 0 4 0 423.60 471.69 46.42 o -2 5 0 133.27 297.62 43.32 o -1 5 0 53067.45 55415.04 1105.51 o 0 5 0 215.72 230.04 29.74 o -3 6 0 39500.82 41600.14 403.29 o -2 6 0 83.48 108.18 13.04 o -1 6 0 53.22 70.63 10.03 o 0 6 0 26546.56 27494.15 330.31 o -3 7 0 56.35 76.94 12.16 o -2 7 0 20008.53 21161.44 305.08 o -1 7 0 43.36 68.98 7.86 o 0 7 0 141.45 127.02 11.70 o -4 8 0 14485.95 14440.82 413.58 o -3 8 0 8.40 32.43 13.67 o -2 8 0 7.03 15.22 9.68 o -1 8 0 9682.43 9016.10 202.50 o 0 1 1 17.60 34.37 15.28 o 0 2 1 1676.42 1765.82 32.50 o -1 3 1 37.20 61.76 6.79 o 0 3 1 175.97 200.93 10.30 o -1 4 1 10.63 31.20 6.08 o 0 4 1 218.22 221.98 8.71 o -2 5 1 11.02 48.99 5.72 o -1 5 1 41.71 50.00 6.03 o 0 5 1 51.18 101.45 15.06 o -2 6 1 33.69 59.42 6.22 o -1 6 1 1.64 24.59 7.79 o 0 6 1 0.00 19.12 8.23 o -3 7 1 19.35 37.95 8.09 o -2 7 1 35.28 58.73 6.86 o -1 7 1 1.42 28.58 5.98 o 0 7 1 0.60 13.02 10.40 o -3 8 1 0.58 22.69 6.19 o -2 8 1 0.18 20.88 7.13 o -1 8 1 2.33 21.39 7.49 o 0 0 2 5.88 33.51 99.44 o 0 1 2 912.30 949.49 17.29 o -1 2 2 622.71 675.07 12.71 o 0 2 2 1806.09 1782.36 17.60 o -1 3 2 1005.88 1017.51 7.62 o 0 3 2 181.55 232.28 13.62 o -2 4 2 16.19 26.08 9.09 o -1 4 2 464.11 475.04 8.48 o 0 4 2 655.39 680.36 11.23 o -2 5 2 221.16 264.27 7.69 o -1 5 2 1.04 20.20 6.17 o 0 5 2 455.21 429.17 15.48 o -3 6 2 8.56 26.96 8.36 o -2 6 2 351.95 343.85 5.94 o -1 6 2 319.08 359.15 8.15 o 0 6 2 34.95 66.66 8.24 o -3 7 2 288.86 306.55 6.28 o -2 7 2 10.10 41.10 7.38 o -1 7 2 144.70 143.85 6.66 o 0 7 2 87.67 130.06 11.73 o -4 8 2 33.27 32.88 8.75 o -3 8 2 156.03 170.81 6.40 o -2 8 2 144.48 193.58 7.01 o -1 8 2 36.79 44.25 7.81 o 0 1 3 17124.99 18267.34 231.40 o 0 2 3 30273.08 31148.93 347.25 o -1 3 3 8559.61 8252.32 50.69 o 0 3 3 430.22 397.78 9.50 o -1 4 3 8236.61 8190.15 51.49 o 0 4 3 10595.42 10182.92 93.86 o -2 5 3 6383.77 6074.48 38.25 o -1 5 3 104.63 258.69 33.98 o 0 5 3 3002.63 3070.78 39.08 o -2 6 3 5031.57 4915.48 32.63 o -1 6 3 3256.97 3127.04 25.48 o 0 6 3 0.01 33.52 9.48 o -3 7 3 2015.03 2071.68 20.27 o -2 7 3 90.13 82.14 7.50 o -1 7 3 2279.43 2236.75 24.30 o 0 7 3 1590.43 1548.85 24.64 o -3 8 3 1769.06 1744.92 19.55 o -2 8 3 1459.25 1444.13 17.85 o 0 0 4 4017.18 4153.17 124.09 o 0 1 4 63003.90 63704.40 2192.51 o -1 2 4 14348.10 15123.15 125.59 o 0 2 4 32106.96 33238.96 474.70 o -1 3 4 29924.50 30374.59 204.28 o 0 3 4 7747.40 7690.16 65.86 o -2 4 4 2043.25 2049.31 15.92 o -1 4 4 22955.53 23088.23 142.03 o 0 4 4 15566.99 15400.21 152.15 o -2 5 4 18391.81 18442.98 130.01 o -1 5 4 2484.49 2358.17 14.82 o 0 5 4 9489.38 9468.48 84.70 o -3 6 4 1334.96 1258.51 24.25 o -2 6 4 8639.48 8670.75 74.92 o -1 6 4 7561.84 7613.25 46.74 o 0 6 4 429.99 423.72 12.83 o -3 7 4 5370.05 5582.24 56.35 o -2 7 4 655.99 650.99 8.79 o -1 7 4 5226.53 5163.47 47.09 o 0 7 4 4515.10 4325.15 54.15 o -4 8 4 174.63 193.61 12.70 o -3 8 4 3601.23 3689.30 46.47 o -2 8 4 3096.90 3027.42 30.53 o 0 1 5 13623.16 14371.28 200.18 o 0 2 5 10247.42 10291.48 121.26 o -1 3 5 7790.45 7673.80 46.88 o 0 3 5 0.97 20.90 8.79 o -1 4 5 5187.92 5009.92 24.00 o 0 4 5 4204.42 3963.28 35.67 o -2 5 5 3528.95 3457.47 19.71 o -1 5 5 0.14 21.28 5.85 o 0 5 5 2415.00 2295.81 24.93 o -2 6 5 2059.99 1992.33 20.03 o -1 6 5 1790.94 1742.99 14.70 o 0 6 5 0.03 4.19 9.69 o -3 7 5 1271.68 1276.79 14.24 o -2 7 5 0.08 19.77 6.28 o -1 7 5 952.93 949.06 14.12 o 0 7 5 692.83 639.10 16.95 o -3 8 5 717.01 731.10 15.46 o -2 8 5 584.77 545.07 6.81 o 0 0 6 24170.93 24306.19 163.79 o 0 1 6 7849.88 7526.57 83.63 o -1 2 6 5176.40 5201.96 62.36 o 0 2 6 12378.81 12563.01 160.52 o -1 3 6 7736.92 7696.01 61.68 o 0 3 6 2779.29 2658.15 30.01 o -2 4 6 5623.30 5506.26 71.81 o -1 4 6 3954.06 3934.20 23.57 o 0 4 6 4878.18 4667.90 43.51 o -2 5 6 1974.30 2019.28 16.53 o -1 5 6 1263.26 1227.40 10.86 o 0 5 6 3074.54 2995.97 30.70 o -3 6 6 953.81 949.47 14.85 o -2 6 6 2340.13 2332.97 24.14 o -1 6 6 2019.94 1926.80 21.32 o 0 6 6 634.35 662.21 13.52 o -3 7 6 1679.02 1602.78 17.77 o -2 7 6 244.61 286.55 7.85 o -1 7 6 770.55 788.11 8.17 o 0 7 6 414.59 439.47 15.81 o -4 8 6 221.07 276.60 18.82 o -3 8 6 766.62 757.77 13.65 o -2 8 6 687.54 652.05 10.46 o 0 1 7 26033.12 25850.57 349.18 o 0 2 7 10224.99 10376.01 105.45 o -1 3 7 18938.82 19072.69 124.50 o 0 3 7 237.26 245.15 9.16 o -1 4 7 11144.21 11047.41 60.51 o 0 4 7 6651.91 6479.02 66.45 o -2 5 7 7771.66 7754.05 46.28 o -1 5 7 69.18 58.37 5.60 o 0 5 7 7689.97 7310.96 82.85 o -2 6 7 4206.72 4238.75 32.80 o -1 6 7 4706.22 4609.90 29.60 o 0 6 7 0.00 18.78 11.93 o -3 7 7 4090.68 4076.74 37.96 o -2 7 7 67.49 95.72 5.54 o -1 7 7 2380.56 2472.54 21.88 o 0 7 7 1987.52 1857.76 26.24 o -3 8 7 1841.23 1840.40 15.62 o -2 8 7 1679.64 1540.39 28.45 o 0 0 8 25405.72 24861.09 189.34 o 0 1 8 6898.62 6725.13 79.09 o -1 2 8 15078.49 15020.61 238.42 o 0 2 8 4343.28 4146.85 59.89 o -1 3 8 4131.38 4062.46 25.59 o 0 3 8 9520.75 9098.91 147.33 o -2 4 8 9389.28 9395.83 109.66 o -1 4 8 3293.92 3247.17 26.94 o 0 4 8 2451.79 2462.81 20.21 o -2 5 8 2719.99 2700.67 18.15 o -1 5 8 4516.07 4430.19 33.36 o 0 5 8 1733.67 1717.15 15.85 o -3 6 8 3278.12 3343.41 42.35 o -2 6 8 1570.32 1573.07 12.83 o -1 6 8 1472.07 1522.19 15.26 o 0 6 8 2281.58 2369.01 24.18 o -3 7 8 1144.32 1216.40 16.54 o -2 7 8 1734.79 1775.27 14.60 o -1 7 8 1105.46 1087.87 12.43 o 0 7 8 960.83 932.76 17.59 o -4 8 8 1258.56 1280.97 24.36 o -3 8 8 850.81 828.58 10.65 o 0 1 9 4089.04 3991.92 69.49 o 0 2 9 1211.60 1164.18 18.49 o -1 3 9 3033.87 2914.95 24.44 o 0 3 9 83.37 83.21 8.60 o -1 4 9 1514.33 1449.19 14.00 o 0 4 9 760.28 753.91 9.93 o -2 5 9 976.96 956.59 9.23 o -1 5 9 25.15 33.74 6.21 o 0 5 9 1108.26 1025.82 9.75 o -2 6 9 443.71 444.62 9.11 o -1 6 9 528.59 560.21 6.64 o 0 6 9 0.05 28.18 8.23 o -3 7 9 498.27 498.67 6.66 o -2 7 9 25.22 24.34 6.22 o -1 7 9 212.63 219.48 6.88 o 0 1 10 2368.31 2361.54 40.64 o -1 2 10 71519.78 74009.53 2069.87 o 0 2 10 340.87 362.61 11.56 o -1 3 10 672.31 658.14 8.37 o 0 3 10 49003.49 52129.85 631.34 o -2 4 10 31410.80 32826.22 438.35 o -1 4 10 832.04 785.71 9.82 o 0 4 10 222.51 251.43 8.47 o -2 5 10 952.05 873.64 8.97 o -1 5 10 23942.37 25059.32 141.61 o 0 5 10 83.99 94.15 8.21 o -3 6 10 16878.32 17635.05 160.61 o -2 6 10 104.71 118.82 6.56 o -1 6 10 83.72 105.43 6.07 o 0 6 10 10028.12 10297.85 117.97 o -3 7 10 23.51 62.85 7.48 o -2 7 10 10103.32 10350.01 97.99 o -1 7 10 119.53 129.25 7.51 o 0 1 11 1343.92 1267.39 15.41 o 0 2 11 2572.71 2540.64 36.69 o -1 3 11 884.54 876.43 16.57 o 0 3 11 31.20 67.61 9.66 o -1 4 11 896.81 892.95 10.28 o 0 4 11 1290.50 1283.65 25.66 o -2 5 11 771.14 748.36 8.89 o -1 5 11 12.20 27.69 6.47 o 0 5 11 394.81 464.95 12.60 o -2 6 11 708.14 756.39 10.60 o -1 6 11 421.14 424.25 9.72 o 0 6 11 0.04 29.11 10.27 o -3 7 11 278.90 298.96 7.63 o -2 7 11 14.51 32.74 6.65 o -1 7 11 332.25 325.30 6.55 o 0 0 12 3995.07 3697.36 131.54 o 0 1 12 1109.08 1106.18 14.22 o -1 2 12 5246.74 5212.21 124.83 o 0 2 12 1424.29 1412.97 31.12 o -1 3 12 1070.72 1083.51 11.02 o 0 3 12 4321.65 4377.43 70.86 o -2 4 12 3091.20 3104.91 40.49 o -1 4 12 643.60 702.16 13.08 o 0 4 12 704.29 737.75 14.94 o -2 5 12 365.37 391.12 6.56 o -1 5 12 2763.40 2762.38 29.55 o 0 5 12 500.38 538.01 9.02 o -3 6 12 2167.33 2212.46 32.68 o -2 6 12 379.70 409.55 6.13 o -1 6 12 360.64 361.65 7.35 o 0 6 12 1649.56 1620.10 31.31 o -3 7 12 299.88 311.82 6.80 o -2 7 12 1640.08 1551.81 25.66 o 0 1 13 2093.69 2076.62 20.92 o 0 2 13 445.06 460.23 11.25 o -1 3 13 1947.09 1918.91 19.34 o 0 3 13 81.08 102.11 9.41 o -1 4 13 1071.16 1097.62 9.94 o 0 4 13 456.95 484.53 10.62 o -2 5 13 765.59 779.75 14.67 o -1 5 13 31.26 32.89 6.89 o 0 5 13 1065.77 1086.53 17.87 o -2 6 13 371.97 394.52 7.30 o -1 6 13 545.57 555.03 10.46 o 0 6 13 0.01 29.13 8.84 o -3 7 13 575.44 528.21 7.80 o 0 0 14 13547.89 12665.42 670.84 o 0 1 14 15577.39 15540.80 202.31 o -1 2 14 7048.53 6820.04 93.10 o 0 2 14 16233.89 16788.83 228.50 o -1 3 14 12764.74 12859.13 125.47 o 0 3 14 4640.70 4576.28 47.23 o -2 4 14 5621.81 5702.41 42.46 o -1 4 14 8742.01 8894.25 93.02 o 0 4 14 8719.64 8992.29 105.56 o -2 5 14 5986.58 6181.08 49.81 o -1 5 14 2208.05 2225.05 17.76 o 0 5 14 5842.35 5939.16 59.32 o -3 6 14 1590.59 1538.91 33.32 o -2 6 14 4986.21 4968.48 68.63 o -1 6 14 4295.79 4249.62 42.83 o 0 1 15 1808.84 1752.01 20.74 o 0 2 15 1456.43 1404.75 30.75 o -1 3 15 1289.57 1305.44 14.19 o 0 3 15 1.26 21.83 9.46 o -1 4 15 851.38 856.81 8.94 o 0 4 15 755.17 790.52 11.15 o -2 5 15 618.22 629.07 10.29 o -1 5 15 0.30 1.03 6.90 o 0 5 15 489.19 488.07 10.07 o -2 6 15 403.20 410.65 10.04 o -1 6 15 313.71 290.01 6.77 o 0 0 16 1731.23 1568.59 49.34 o 0 1 16 212.18 187.40 11.68 o -1 2 16 3045.09 2969.72 55.12 o 0 2 16 602.94 615.30 14.98 o -1 3 16 392.56 390.79 8.33 o 0 3 16 2172.40 2196.13 38.46 o -2 4 16 979.80 989.75 27.01 o -1 4 16 206.78 334.50 39.28 o 0 4 16 366.29 374.18 18.29 o -2 5 16 85.78 211.89 26.83 o -1 5 16 991.69 1010.20 15.28 o 0 5 16 314.50 283.98 9.93 o -3 6 16 632.09 607.24 18.66 o -2 6 16 233.49 228.28 7.95 o 0 1 17 4748.85 4591.58 76.11 o 0 2 17 6010.30 6211.49 99.53 o -1 3 17 3365.23 3483.98 40.37 o 0 3 17 27.67 37.52 11.28 o -1 4 17 2965.66 2997.39 38.63 o 0 4 17 3356.01 3311.76 63.96 o -2 5 17 2411.15 2433.37 37.01 o -1 5 17 13.19 29.53 7.24 o 0 5 17 1464.47 1419.19 33.36 o 0 0 18 10129.65 10338.76 123.40 o 0 1 18 1044.44 1059.29 14.73 o -1 2 18 9474.93 9783.26 148.12 o 0 2 18 1105.34 1127.63 14.73 o -1 3 18 925.90 943.46 10.48 o 0 3 18 6997.17 7267.63 133.19 o -2 4 18 5577.43 5701.33 106.66 o -1 4 18 750.09 745.50 11.64 o 0 4 18 778.11 748.50 26.64 o -2 5 18 616.94 604.26 12.16 o -1 5 18 3978.60 3785.89 73.49 o 0 1 19 1604.05 1644.54 18.04 o 0 2 19 1909.68 2006.48 28.34 o -1 3 19 1052.27 1086.12 18.38 o 0 3 19 12.33 41.73 12.14 o -1 4 19 908.41 950.84 25.46 o 0 4 19 947.94 892.66 35.35 o 0 1 20 1361.91 1352.11 16.86 o -1 2 20 3492.20 3516.17 67.29 o 0 2 20 1748.47 1780.10 22.61 o -1 3 20 1292.34 1281.98 30.01 o 0 3 20 2460.35 2390.36 53.56 o -2 4 20 2994.14 2938.89 102.41 o 0 1 21 1344.07 1266.76 39.90 o 0 2 21 892.48 871.32 37.48 o -1 3 21 1120.81 1092.68 28.24 o 0 1 22 1268.81 1061.27 40.15 o -1 2 22 2086.27 2066.40 140.54 o