# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CeCd0.65Sb2 P4/nmm LSF final refinement' _shelx_refln_list_code 4 _shelx_F_calc_maximum 277.42 _exptl_crystal_F_000 382.40 _reflns_d_resolution_high 0.6508 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, z' _cell_length_a 4.3788 _cell_length_b 4.3788 _cell_length_c 10.9062 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 0 2108.94 2197.20 44.63 o 0 2 0 76963.80 74897.56 1384.37 o 2 2 0 52912.57 53969.13 1029.07 o 1 3 0 1634.58 1622.08 27.47 o 3 3 0 1399.79 1329.84 38.85 o 0 4 0 30277.17 29226.54 879.99 o 2 4 0 24060.79 23909.73 490.68 o 4 4 0 13510.23 12500.93 366.23 o 1 5 0 1175.38 1180.40 23.91 o 3 5 0 973.18 921.97 28.38 o 0 6 0 11447.56 10812.20 307.81 o 2 6 0 9795.32 9495.84 168.46 o 0 0 1 72.03 77.84 12.16 o 0 1 1 437.49 480.66 7.29 o 1 1 1 3416.23 3638.26 49.59 o 0 2 1 113.92 112.44 6.70 o 1 2 1 300.83 315.11 4.58 o 2 2 1 166.29 159.55 5.17 o 0 3 1 232.42 231.63 7.24 o 1 3 1 2297.74 2279.05 24.87 o 2 3 1 199.15 195.03 4.70 o 3 3 1 1719.07 1631.75 31.01 o 0 4 1 217.53 225.12 10.29 o 1 4 1 176.78 170.51 4.66 o 2 4 1 223.82 210.30 7.48 o 3 4 1 137.92 132.96 5.42 o 4 4 1 210.88 212.74 11.08 o 0 5 1 137.92 126.03 7.07 o 1 5 1 1335.97 1338.53 20.47 o 2 5 1 119.86 111.71 5.61 o 3 5 1 1074.64 1029.83 21.23 o 4 5 1 76.06 79.12 7.11 o 0 6 1 202.12 253.84 13.70 o 1 6 1 88.69 84.26 5.76 o 2 6 1 192.54 219.16 10.84 o 3 6 1 65.34 55.50 13.43 o 0 0 2 23.98 29.34 16.95 o 0 1 2 9373.28 10346.50 145.66 o 1 1 2 69235.54 69460.95 945.80 o 0 2 2 81.71 97.85 4.04 o 1 2 2 6101.48 6239.55 67.36 o 2 2 2 142.05 133.20 4.18 o 0 3 2 4497.16 4629.89 63.55 o 1 3 2 32774.14 33251.07 332.23 o 2 3 2 3490.90 3522.77 38.10 o 3 3 2 19575.37 19515.79 295.17 o 0 4 2 235.01 260.57 8.13 o 1 4 2 2795.52 2774.43 33.20 o 2 4 2 257.91 258.16 7.44 o 3 4 2 1907.74 1838.83 27.22 o 4 4 2 258.49 270.78 13.85 o 0 5 2 1907.74 1895.15 39.82 o 1 5 2 12894.56 12421.68 132.77 o 2 5 2 1612.75 1591.02 25.17 o 3 5 2 9026.20 8522.26 116.28 o 4 5 2 1038.02 1039.08 26.14 o 0 6 2 247.34 296.14 13.07 o 1 6 2 1191.82 1187.40 24.15 o 2 6 2 234.30 268.81 11.05 o 0 0 3 6012.69 5453.73 200.22 o 0 1 3 5258.18 5488.10 72.79 o 1 1 3 63.88 81.32 4.61 o 0 2 3 4398.57 4621.82 74.83 o 1 2 3 3592.93 3760.22 37.38 o 2 2 3 3614.38 3600.79 49.64 o 0 3 3 2725.18 2791.01 39.61 o 1 3 3 2.37 28.77 2.32 o 2 3 3 2181.15 2162.12 24.77 o 3 3 3 29.21 25.89 4.31 o 0 4 3 2572.44 2549.94 42.10 o 1 4 3 1795.16 1738.06 23.13 o 2 4 3 2215.36 2180.03 30.94 o 3 4 3 1268.45 1233.35 22.12 o 4 4 3 1526.43 1466.04 39.16 o 0 5 3 1268.46 1271.34 29.27 o 1 5 3 50.86 79.09 4.88 o 2 5 3 1080.60 1060.98 21.63 o 3 5 3 60.60 71.27 6.69 o 4 5 3 695.16 685.52 19.03 o 0 6 3 1373.35 1403.21 39.30 o 1 6 3 800.38 775.14 18.67 o 2 6 3 1242.58 1266.20 26.57 o 0 0 4 33289.96 30078.96 1337.70 o 0 1 4 13719.10 14164.61 184.20 o 1 1 4 4568.32 4560.95 65.87 o 0 2 4 21299.11 22727.64 284.32 o 1 2 4 9663.38 9865.68 94.34 o 2 2 4 15106.20 16007.57 214.57 o 0 3 4 7350.05 7579.27 98.03 o 1 3 4 1812.34 1878.86 22.57 o 2 3 4 5819.03 5796.73 64.82 o 3 3 4 847.18 867.15 22.51 o 0 4 4 8773.72 8343.10 163.38 o 1 4 4 4727.25 4770.45 55.80 o 2 4 4 6972.10 6844.10 86.69 o 3 4 4 3289.40 3180.02 47.15 o 4 4 4 3864.33 3727.79 82.36 o 0 5 4 3289.40 3175.29 60.51 o 1 5 4 452.73 481.54 14.51 o 2 5 4 2798.89 2720.80 44.12 o 3 5 4 269.76 272.83 11.53 o 4 5 4 1822.23 1833.77 45.57 o 0 6 4 3251.87 3179.35 106.81 o 1 6 4 2086.37 2049.22 37.44 o 2 6 4 2761.76 2780.83 48.80 o 0 0 5 1048.71 789.28 40.35 o 0 1 5 12207.78 12151.58 169.33 o 1 1 5 560.35 576.85 13.16 o 0 2 5 1007.81 1002.85 16.10 o 1 2 5 8923.51 9193.09 89.96 o 2 2 5 973.21 929.88 17.87 o 0 3 5 6930.94 7306.96 100.09 o 1 3 5 527.00 528.12 9.47 o 2 3 5 5568.59 5648.25 66.58 o 3 3 5 449.68 435.04 13.51 o 0 4 5 872.72 837.92 20.65 o 1 4 5 4573.72 4515.89 57.29 o 2 4 5 812.30 775.44 15.52 o 3 4 5 3228.20 3133.15 47.04 o 4 4 5 635.56 636.42 23.58 o 0 5 5 3228.20 3157.49 64.34 o 1 5 5 390.69 428.72 13.81 o 2 5 5 2758.74 2774.82 49.14 o 3 5 5 346.45 386.76 15.03 o 4 5 5 1807.83 1937.14 76.91 o 0 6 5 583.48 601.90 31.66 o 1 6 5 2066.97 2035.50 39.29 o 2 6 5 535.46 549.24 35.62 o 0 0 6 14459.73 13413.54 478.16 o 0 1 6 5466.71 5525.25 80.97 o 1 1 6 7814.46 7553.85 136.58 o 0 2 6 9764.80 10120.35 134.29 o 1 2 6 4140.77 4181.71 43.48 o 2 2 6 6944.77 7189.51 108.11 o 0 3 6 3288.88 3272.04 49.16 o 1 3 6 4014.25 4131.21 47.13 o 2 3 6 2684.22 2664.30 33.85 o 3 3 6 2378.65 2357.55 46.49 o 0 4 6 3904.00 3773.11 72.67 o 1 4 6 2229.98 2193.00 32.03 o 2 4 6 3055.44 3098.46 46.28 o 3 4 6 1596.65 1624.91 29.59 o 4 4 6 1658.99 1657.29 49.28 o 0 5 6 1596.66 1552.80 39.70 o 1 5 6 1520.24 1515.49 35.79 o 2 5 6 1370.28 1404.93 28.43 o 3 5 6 1021.88 1042.82 26.75 o 0 6 6 1394.87 1418.66 46.36 o 1 6 6 1031.83 1055.89 25.69 o 0 0 7 2079.23 1854.03 80.34 o 0 1 7 8720.61 8672.44 124.62 o 1 1 7 7895.43 7735.72 120.48 o 0 2 7 1355.58 1376.25 23.85 o 1 2 7 6738.50 6775.06 70.04 o 2 2 7 942.32 968.35 19.78 o 0 3 7 5387.04 5470.32 81.93 o 1 3 7 5728.15 5757.39 65.98 o 2 3 7 4406.83 4511.94 56.91 o 3 3 7 4348.13 4251.14 77.64 o 0 4 7 502.74 566.36 20.77 o 1 4 7 3668.31 3697.63 50.45 o 2 4 7 376.84 424.66 11.67 o 3 4 7 2644.36 2669.11 45.19 o 4 4 7 167.52 190.79 15.56 o 0 5 7 2644.36 2591.40 62.93 o 1 5 7 3393.23 3356.69 58.26 o 2 5 7 2280.11 2323.70 41.73 o 3 5 7 2702.97 2770.90 54.33 o 0 6 7 129.80 122.55 19.21 o 0 0 8 5766.56 5587.15 209.21 o 0 1 8 674.16 626.51 15.80 o 1 1 8 9142.86 8863.18 160.95 o 0 2 8 4099.09 4048.92 64.92 o 1 2 8 558.82 539.60 10.28 o 2 2 8 3031.60 3003.17 52.63 o 0 3 8 473.17 484.54 14.00 o 1 3 8 5055.54 5086.00 59.62 o 2 3 8 403.66 415.20 10.33 o 3 3 8 3125.51 3118.20 64.42 o 0 4 8 1794.78 1780.04 45.98 o 1 4 8 345.32 341.50 10.12 o 2 4 8 1421.10 1443.27 26.44 o 3 4 8 254.31 259.73 11.22 o 4 4 8 763.84 774.53 39.94 o 0 5 8 254.31 279.85 15.84 o 1 5 8 2090.70 2243.98 41.85 o 2 5 8 219.21 233.56 11.83 o 3 5 8 1476.18 1584.68 63.10 o 0 0 9 14075.15 13651.12 349.84 o 0 1 9 1348.47 1281.49 27.92 o 1 1 9 5362.37 4936.17 81.95 o 0 2 9 11858.37 11939.07 185.74 o 1 2 9 1087.76 1047.29 16.16 o 2 2 9 10135.59 9606.70 151.11 o 0 3 9 895.81 924.12 21.72 o 1 3 9 3175.16 3156.79 40.77 o 2 3 9 749.51 786.01 16.16 o 3 3 9 2030.98 2023.86 48.59 o 0 4 9 7639.55 7647.53 161.07 o 1 4 9 635.20 670.23 15.66 o 2 4 9 6714.71 6720.76 99.71 o 3 4 9 470.25 492.84 16.34 o 0 5 9 470.25 504.38 22.04 o 1 5 9 1366.09 1496.13 32.70 o 2 5 9 409.52 463.25 16.78 o 0 0 10 4059.30 3785.45 151.87 o 0 1 10 137.53 145.57 9.29 o 1 1 10 6018.17 5664.94 117.67 o 0 2 10 2988.52 2978.34 53.44 o 1 2 10 122.89 141.53 6.17 o 2 2 10 2263.40 2193.71 42.18 o 0 3 10 108.41 104.42 7.77 o 1 3 10 3623.50 3620.90 47.64 o 2 3 10 94.41 108.48 6.89 o 3 3 10 2358.90 2459.89 57.47 o 0 4 10 1388.02 1438.45 41.57 o 1 4 10 81.45 86.65 6.70 o 2 4 10 1115.96 1124.56 26.73 o 3 4 10 59.89 56.35 8.57 o 0 5 10 59.89 75.27 11.32 o 1 5 10 1621.35 1691.79 36.02 o 2 5 10 51.38 54.17 22.51 o 0 0 11 4260.96 3869.43 154.67 o 0 1 11 264.47 246.94 11.02 o 1 1 11 8850.38 8385.66 148.47 o 0 2 11 3301.57 3102.06 58.59 o 1 2 11 218.16 229.35 8.32 o 2 2 11 2606.13 2495.61 49.84 o 0 3 11 183.15 194.04 10.23 o 1 3 11 6792.87 6630.82 85.51 o 2 3 11 156.02 185.80 9.62 o 3 3 11 5352.04 5326.01 117.42 o 0 4 11 1693.58 1747.18 47.72 o 1 4 11 134.49 160.17 9.19 o 2 4 11 1388.75 1409.45 33.80 o 3 4 11 102.66 92.15 16.42 o 0 5 11 102.66 148.22 17.85 o 0 0 12 6583.77 6448.90 243.69 o 0 1 12 665.38 640.30 20.61 o 1 1 12 1272.02 1215.99 30.05 o 0 2 12 5204.59 4976.50 92.60 o 1 2 12 567.23 551.67 12.66 o 2 2 12 4194.46 4077.46 79.70 o 0 3 12 485.69 479.72 17.35 o 1 3 12 731.45 735.71 17.08 o 2 3 12 417.69 409.25 14.34 o 3 3 12 445.97 472.02 28.13 o 0 4 12 2851.25 3075.67 85.55 o 1 4 12 360.89 385.01 14.80 o 2 4 12 2393.26 2557.69 60.11 o 0 0 13 3067.69 3080.70 129.76 o 0 1 13 1434.47 1387.03 35.27 o 1 1 13 763.28 740.94 28.95 o 0 2 13 2791.98 2777.20 60.81 o 1 2 13 1222.23 1188.97 20.85 o 2 2 13 2543.47 2410.23 51.99 o 0 3 13 1052.48 1042.16 29.78 o 1 3 13 437.28 438.18 12.95 o 2 3 13 914.28 940.85 24.40 o 3 3 13 259.40 302.59 56.67 o 0 4 13 2118.34 2324.42 75.57 o 1 4 13 800.01 850.46 39.15 o 0 0 14 1573.55 1603.46 78.30 o 0 1 14 1719.52 1731.52 41.78 o 1 1 14 2980.14 2901.91 62.81 o 0 2 14 1232.73 1234.40 33.33 o 1 2 14 1480.94 1476.50 26.84 o 2 2 14 978.02 988.45 27.61 o 0 3 14 1284.61 1271.53 37.51 o 1 3 14 1996.55 1957.24 35.60 o 2 3 14 1121.36 1126.28 34.33 o 0 0 15 4.34 24.48 13.46 o 0 1 15 976.12 1017.18 29.03 o 1 1 15 498.73 524.88 19.37 o 0 2 15 0.57 19.21 8.12 o 1 2 15 848.64 880.59 19.05 o 2 2 15 1.50 19.70 13.70 o 0 3 15 742.64 812.08 109.16 o 0 0 16 672.83 748.16 48.77 o 0 1 16 1647.73 1759.19 43.45 o 1 1 16 2579.90 2755.01 79.26 o