# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_camnp8 _shelx_title ' CaMnSi2O6 data collection in DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.39 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 9.7491 _cell_length_b 8.8957 _cell_length_c 5.1607 _cell_angle_alpha 90.000 _cell_angle_beta 103.931 _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 1196.44 1142.01 126.09 o 3 1 0 12532.48 11219.39 1014.82 o 2 2 0 2345.00 2480.86 159.09 o 1 3 0 126.42 133.01 14.15 o 3 3 0 3693.66 3653.02 327.06 o 5 3 0 2000.31 1802.07 206.35 o 2 4 0 86.25 133.37 15.81 o 4 4 0 6918.96 6938.37 458.60 o 6 4 0 26.84 14.02 22.05 o 3 5 0 10103.69 10460.66 653.27 o 5 5 0 247.47 224.64 20.58 o 7 5 0 20010.56 17787.34 1231.47 o 2 6 0 207.25 176.38 28.52 o 4 6 0 823.54 829.87 130.15 o 6 6 0 295.29 378.10 21.41 o 8 6 0 765.87 827.00 67.06 o 5 7 0 659.67 643.21 35.08 o 7 7 0 1182.48 1034.60 165.87 o 9 7 0 116.30 100.11 36.21 o 6 8 0 362.27 353.56 53.06 o 10 8 0 872.15 804.69 108.64 o 5 9 0 128.50 112.80 39.09 o 7 9 0 1203.75 1437.92 204.11 o 6 10 0 1243.30 1329.89 129.84 o 8 10 0 1235.54 1246.97 114.34 o -3 1 1 4048.49 4012.78 750.39 o -1 1 1 135.86 98.73 5.26 o 1 1 1 30.07 19.12 4.05 o 3 1 1 2936.17 2836.17 138.88 o -4 2 1 10787.88 10751.82 2217.77 o -2 2 1 33890.32 33277.39 4195.23 o 2 2 1 25720.90 25091.01 2051.01 o 4 2 1 4472.17 4203.98 217.13 o -5 3 1 17279.27 16446.09 3593.94 o -3 3 1 16200.40 17152.97 2307.76 o -1 3 1 16702.23 18094.95 975.42 o 3 3 1 4583.56 4716.40 264.05 o 5 3 1 33905.99 32235.70 1297.35 o -4 4 1 24.33 34.07 8.94 o -2 4 1 891.53 918.25 55.09 o 2 4 1 2556.08 2496.63 208.63 o 4 4 1 646.27 706.11 43.42 o 6 4 1 145.31 96.65 17.76 o -7 5 1 481.32 419.49 29.85 o -5 5 1 262.00 263.34 29.27 o -3 5 1 5.82 35.06 15.25 o 1 5 1 733.52 894.89 137.03 o 5 5 1 831.22 954.46 173.34 o 7 5 1 148.88 133.28 30.45 o -6 6 1 641.82 639.82 71.57 o -4 6 1 761.74 858.47 54.63 o -2 6 1 710.29 795.00 136.32 o 2 6 1 383.93 436.06 26.24 o 4 6 1 148.61 193.73 21.00 o 8 6 1 453.55 410.60 57.72 o -9 7 1 2134.78 1806.40 115.59 o -7 7 1 173.63 125.38 28.86 o -5 7 1 13884.36 14642.70 1122.20 o -3 7 1 407.23 411.36 31.74 o 3 7 1 1050.84 1345.11 89.89 o 5 7 1 5490.38 6440.77 430.24 o 7 7 1 692.91 664.18 34.54 o 9 7 1 4651.24 4153.32 436.42 o -10 8 1 265.10 235.60 43.31 o -8 8 1 2932.50 2572.75 142.28 o -6 8 1 869.71 928.09 64.13 o -4 8 1 1278.44 1314.01 95.65 o 4 8 1 1781.88 1766.40 260.73 o 6 8 1 4590.29 5161.60 863.38 o 8 8 1 667.04 648.03 59.99 o -9 9 1 183.00 251.37 46.68 o -7 9 1 2084.79 2087.88 308.89 o -5 9 1 2469.73 2763.93 274.18 o 5 9 1 1383.74 1912.06 246.90 o 7 9 1 774.43 786.41 92.07 o -8 10 1 906.50 1007.56 94.01 o -6 10 1 178.68 248.75 49.34 o 6 10 1 914.89 967.43 112.68 o -2 0 2 22.61 53.97 8.59 o 0 0 2 40556.42 40763.68 760.76 o 2 0 2 18131.91 17278.87 3527.47 o -3 1 2 650.77 481.15 97.93 o -1 1 2 1269.49 1331.31 66.29 o 1 1 2 7450.98 7691.77 439.19 o 3 1 2 1998.85 1712.37 97.40 o -6 2 2 1590.53 1436.55 145.64 o -4 2 2 766.60 1045.83 103.25 o 0 2 2 1247.47 1608.38 145.65 o 2 2 2 1209.13 1384.92 86.66 o 4 2 2 1699.83 1489.27 89.10 o -7 3 2 689.68 659.76 116.55 o -5 3 2 1013.20 1007.41 129.99 o -1 3 2 3986.45 4149.05 320.49 o 1 3 2 1456.39 1497.74 110.86 o 3 3 2 39.70 39.14 15.73 o 5 3 2 1389.16 1241.68 108.91 o -8 4 2 461.31 417.17 71.86 o -6 4 2 1097.75 952.24 168.00 o -4 4 2 523.43 520.45 61.09 o -2 4 2 12.74 26.03 8.87 o 0 4 2 9097.84 9825.20 528.37 o 2 4 2 510.94 541.74 30.14 o 4 4 2 2950.42 2429.48 263.88 o 6 4 2 388.34 347.46 34.63 o -9 5 2 1037.11 938.35 55.07 o -7 5 2 14889.54 14217.45 2109.36 o -5 5 2 1591.11 1429.31 80.10 o -3 5 2 15752.86 16286.10 799.75 o 1 5 2 11489.22 11068.62 1085.83 o 3 5 2 17875.81 18036.97 1354.09 o 5 5 2 192.10 252.65 30.23 o 7 5 2 7407.14 6405.27 314.22 o -6 6 2 3939.11 4047.89 194.41 o -4 6 2 650.25 724.44 55.85 o -2 6 2 2397.48 2535.61 396.08 o 4 6 2 1193.08 1142.51 81.28 o 6 6 2 26.85 75.18 29.25 o 8 6 2 656.48 522.22 40.10 o -7 7 2 677.65 628.76 38.51 o -3 7 2 694.96 716.35 43.36 o 3 7 2 757.02 816.79 117.52 o 5 7 2 429.57 412.73 32.41 o -10 8 2 789.21 704.92 146.51 o -8 8 2 737.44 715.81 36.27 o -4 8 2 815.37 906.76 54.51 o 4 8 2 1167.15 1391.22 124.22 o 6 8 2 1134.56 981.21 146.68 o 8 8 2 192.67 117.86 45.28 o -7 9 2 1477.20 1441.80 103.69 o 7 9 2 653.68 839.80 47.94 o -8 10 2 1256.62 1265.80 76.83 o 6 10 2 890.83 880.07 52.12 o -5 1 3 1725.58 1714.61 172.37 o -3 1 3 2013.02 2132.29 131.47 o -1 1 3 9.72 34.71 14.09 o 1 1 3 35.95 26.08 9.13 o 3 1 3 357.23 393.75 18.39 o -6 2 3 1055.55 946.07 60.35 o -4 2 3 3040.88 2969.47 128.64 o -2 2 3 25943.99 25629.12 680.32 o 0 2 3 885.76 1001.12 69.30 o 2 2 3 9424.95 9783.73 322.80 o 4 2 3 645.77 633.98 31.28 o -5 3 3 9182.62 8565.04 601.24 o -3 3 3 2050.04 2138.00 99.78 o -1 3 3 20236.64 20899.63 713.16 o 1 3 3 2557.77 2478.44 133.37 o 3 3 3 245.75 271.51 70.27 o 5 3 3 11220.52 10438.14 477.56 o -8 4 3 678.73 773.91 97.38 o -6 4 3 724.71 683.48 41.78 o -4 4 3 252.84 254.98 22.43 o -2 4 3 3489.47 3467.46 133.97 o 0 4 3 1443.60 1463.12 86.69 o 2 4 3 219.15 218.57 54.15 o 4 4 3 494.03 444.36 22.41 o 6 4 3 575.92 535.91 59.66 o -5 5 3 2778.74 2677.03 499.99 o -3 5 3 68.49 76.63 25.09 o 1 5 3 1792.22 1590.04 109.52 o 3 5 3 345.56 264.96 23.90 o -8 6 3 143.45 51.08 32.44 o -4 6 3 215.57 219.23 24.23 o 4 6 3 1411.99 1209.84 279.55 o -9 7 3 4237.93 3944.98 209.30 o -5 7 3 5757.83 5753.19 817.84 o -3 7 3 940.05 831.36 77.87 o 3 7 3 905.84 979.56 109.57 o 5 7 3 5370.76 4759.17 726.05 o -10 8 3 199.11 133.97 46.86 o -8 8 3 2503.82 2272.00 575.88 o -6 8 3 961.65 928.23 93.49 o 4 8 3 8.28 39.45 37.75 o 6 8 3 3224.44 3270.15 215.98 o -7 9 3 880.73 833.46 79.72 o 5 9 3 1969.13 2151.15 457.97 o -4 0 4 10766.60 11035.12 242.25 o -2 0 4 488.95 497.94 35.10 o 0 0 4 16262.14 16724.12 1258.80 o 2 0 4 1925.99 1907.06 285.26 o -3 1 4 7260.66 6890.94 399.84 o -1 1 4 1213.91 1188.12 82.64 o 1 1 4 854.83 802.06 65.81 o 3 1 4 4653.41 4458.64 435.63 o -4 2 4 1083.44 1180.84 92.68 o -2 2 4 94.79 119.08 14.42 o 0 2 4 1174.58 1103.17 137.62 o 2 2 4 2362.48 2417.41 137.16 o -5 3 4 1108.60 1216.46 82.96 o -3 3 4 637.46 692.23 84.59 o -1 3 4 257.18 405.76 82.24 o 1 3 4 233.36 239.70 19.43 o 3 3 4 739.21 763.89 42.57 o 5 3 4 301.97 401.32 65.59 o -6 4 4 686.62 666.09 26.27 o -4 4 4 1488.03 1664.75 91.75 o 0 4 4 1752.42 1738.93 153.55 o 4 4 4 3042.73 2924.18 158.80 o -9 5 4 420.56 347.73 70.53 o -7 5 4 11183.05 10772.82 803.20 o -5 5 4 1153.83 1124.00 84.65 o -3 5 4 10249.90 10889.22 713.69 o 1 5 4 5750.04 5547.67 261.96 o 3 5 4 6238.72 6427.58 308.66 o 5 5 4 1100.93 1090.47 71.00 o -8 6 4 667.17 612.87 34.87 o -6 6 4 1756.48 1935.72 160.45 o -4 6 4 3197.60 3919.97 707.48 o 4 6 4 3881.07 3597.78 199.02 o 6 6 4 397.15 320.38 53.80 o -9 7 4 140.84 156.14 44.45 o -7 7 4 671.25 708.86 71.13 o -5 7 4 224.13 204.50 23.61 o 5 7 4 50.66 66.62 41.05 o -8 8 4 867.19 802.75 65.86 o -6 8 4 286.21 209.84 39.99 o 4 8 4 413.25 412.09 33.53 o -7 9 4 754.42 716.67 117.04 o -5 1 5 364.01 365.01 67.88 o -3 1 5 595.87 627.62 35.42 o 1 1 5 177.94 231.53 41.40 o 3 1 5 12.56 33.35 29.04 o -6 2 5 1300.35 1294.21 128.99 o -4 2 5 1256.43 1195.11 100.21 o -2 2 5 5741.40 5866.24 211.04 o 0 2 5 1167.62 1289.25 103.77 o 2 2 5 7908.82 8267.46 464.90 o -7 3 5 792.78 881.27 83.96 o -5 3 5 3917.79 3627.32 169.92 o -1 3 5 11812.81 11976.37 788.07 o 1 3 5 1825.59 1883.48 121.04 o 3 3 5 295.32 396.80 31.05 o 5 3 5 3502.71 3360.08 405.88 o -8 4 5 402.89 383.86 54.09 o 0 4 5 168.71 119.27 34.16 o 2 4 5 1003.74 917.09 75.71 o 4 4 5 1335.71 1330.38 228.92 o -9 5 5 324.46 315.18 45.74 o -5 5 5 308.60 391.53 42.49 o -3 5 5 336.41 363.46 40.93 o 1 5 5 2.58 45.42 39.27 o 3 5 5 391.47 390.33 44.85 o 5 5 5 350.43 307.38 45.17 o -6 6 5 702.01 679.92 39.68 o -4 6 5 310.40 280.77 39.06 o 4 6 5 277.06 255.57 29.87 o -7 7 5 225.87 183.55 49.03 o -5 7 5 5665.86 6248.69 542.77 o 3 7 5 1038.44 1180.06 71.25 o -6 8 5 117.66 43.02 39.83 o -4 0 6 8572.79 9406.15 334.44 o -2 0 6 1939.45 2148.74 273.11 o 0 0 6 2864.96 3037.64 176.72 o 2 0 6 523.16 626.16 83.66 o -5 1 6 200.21 200.41 38.21 o -3 1 6 2628.35 2763.29 166.77 o 1 1 6 387.77 409.68 28.84 o -2 2 6 300.37 300.55 28.55 o 0 2 6 6.31 38.46 34.23 o 2 2 6 165.96 128.38 39.61 o -7 3 6 416.21 514.28 39.67 o -1 3 6 973.97 1030.74 140.80 o 1 3 6 217.85 256.77 25.26 o -6 4 6 1031.45 1209.20 70.27 o 0 4 6 2000.93 2207.14 158.38 o 2 4 6 335.96 396.50 51.30 o -7 5 6 2834.38 2940.61 182.57 o -5 5 6 767.37 741.59 77.57 o -3 5 6 9389.10 10620.21 1757.18 o 1 5 6 2294.24 2382.22 157.09 o -6 6 6 479.24 566.06 117.36 o -4 6 6 727.79 778.69 49.22 o -5 1 7 103.31 83.29 41.23 o -3 1 7 416.37 475.33 43.94 o -4 2 7 1205.67 1266.21 127.73 o -2 2 7 1826.70 2033.24 201.28 o -3 3 7 225.90 253.20 44.90 o