# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_camnp3 _shelx_title ' CaMnSi2O6 data collection in DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 202.79 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7127 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 9.8337 _cell_length_b 9.0263 _cell_length_c 5.2169 _cell_angle_alpha 90.000 _cell_angle_beta 104.429 _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 1215.72 1227.64 54.10 o 3 1 0 12966.72 12800.96 407.90 o 5 1 0 1304.58 1248.44 49.47 o 2 2 0 2919.36 3171.61 72.02 o 3 3 0 3359.56 3740.79 144.11 o 5 3 0 1456.71 1415.89 51.68 o 7 3 0 64.37 84.57 15.32 o 9 3 0 821.09 706.84 52.88 o 2 4 0 99.96 131.98 18.58 o 4 4 0 6825.52 7262.58 385.60 o 6 4 0 39.49 39.66 15.19 o 10 4 0 3389.96 3316.23 287.96 o 3 5 0 9392.95 9606.84 1324.07 o 5 5 0 284.19 248.22 13.68 o 7 5 0 20709.29 19419.87 2327.21 o 9 5 0 1080.55 1096.42 158.35 o 11 5 0 2833.59 2907.93 135.69 o 4 6 0 998.24 1060.45 177.14 o 6 6 0 295.48 332.05 34.76 o 8 6 0 938.45 953.59 154.16 o 10 6 0 2013.79 2144.95 268.34 o 5 7 0 972.07 1113.99 279.43 o 7 7 0 1077.22 1159.49 90.35 o 9 7 0 247.78 247.68 51.27 o 6 8 0 173.09 161.99 30.44 o 8 8 0 89.60 74.66 34.25 o 10 8 0 804.10 951.92 206.13 o -5 1 1 977.70 956.80 46.52 o -3 1 1 4071.56 4309.34 170.61 o -1 1 1 163.13 114.05 9.95 o 1 1 1 48.97 37.42 2.20 o 3 1 1 2872.38 3003.40 266.44 o 5 1 1 428.69 356.68 50.16 o -8 2 1 3584.62 3293.83 195.12 o -6 2 1 5415.96 4880.13 108.15 o -4 2 1 10892.45 11087.88 310.50 o -2 2 1 34759.11 33784.51 638.08 o 0 2 1 29.39 35.35 2.91 o 2 2 1 24769.96 24882.17 431.27 o 4 2 1 4726.82 4924.19 142.20 o 6 2 1 8935.94 8312.84 269.84 o -9 3 1 9169.53 7794.06 696.81 o -7 3 1 523.63 485.10 32.02 o -5 3 1 18391.24 18080.48 346.14 o -3 3 1 16587.89 18013.71 484.75 o 1 3 1 304.28 163.21 10.40 o 3 3 1 4814.66 5124.32 133.46 o 5 3 1 34420.00 34354.02 618.12 o 7 3 1 29.52 56.44 16.40 o -10 4 1 493.37 519.48 81.24 o 2 4 1 2511.53 2260.94 358.12 o 4 4 1 732.99 702.10 39.78 o 6 4 1 158.05 199.76 25.17 o 8 4 1 125.16 160.43 23.29 o -9 5 1 335.16 291.74 19.40 o -7 5 1 286.08 296.09 14.32 o -5 5 1 171.68 192.32 10.22 o -3 5 1 115.30 126.05 26.68 o 3 5 1 92.17 98.09 15.36 o 5 5 1 640.58 565.01 35.41 o 9 5 1 189.66 193.88 13.04 o -10 6 1 384.45 323.04 51.16 o -6 6 1 441.33 382.24 39.13 o -4 6 1 790.28 864.37 141.16 o 4 6 1 146.67 166.86 23.75 o 8 6 1 343.45 354.01 57.45 o 10 6 1 380.16 326.21 34.26 o -11 7 1 1112.39 1061.58 206.49 o -9 7 1 2124.21 1891.74 98.17 o -7 7 1 162.09 177.57 30.79 o -5 7 1 12974.24 14051.36 2938.59 o 5 7 1 5201.92 5471.07 397.69 o 7 7 1 709.40 781.96 135.62 o 9 7 1 4257.76 4171.98 214.72 o -10 8 1 359.81 317.94 45.59 o -8 8 1 3084.94 3141.94 399.57 o 6 8 1 4884.56 5345.64 853.53 o 8 8 1 699.44 763.26 184.45 o -9 9 1 196.93 308.64 33.85 o -4 0 2 23752.91 20525.41 5770.27 o 0 0 2 41124.53 43300.30 1992.10 o 2 0 2 17795.76 18489.83 1861.16 o -7 1 2 13679.55 12861.40 279.01 o -5 1 2 165.80 164.38 15.90 o -3 1 2 580.88 404.63 27.64 o -1 1 2 1210.07 1288.55 56.03 o 1 1 2 7669.73 7600.07 564.20 o 3 1 2 2111.97 1878.71 70.95 o -8 2 2 433.97 377.06 38.93 o -6 2 2 1956.43 2016.19 68.28 o -4 2 2 780.71 905.33 56.35 o -2 2 2 48.08 35.63 7.89 o 0 2 2 1503.03 1924.03 53.48 o 2 2 2 1418.97 1392.18 65.79 o 4 2 2 1684.35 1490.87 112.94 o 6 2 2 827.88 849.68 100.76 o -9 3 2 196.05 190.89 12.12 o -7 3 2 710.52 692.98 108.66 o -5 3 2 969.87 1009.86 45.93 o -3 3 2 35.35 125.80 81.40 o -1 3 2 3331.93 3555.82 177.05 o 1 3 2 1556.63 1741.78 71.20 o 3 3 2 79.38 57.93 11.89 o 5 3 2 1039.87 948.52 96.77 o 7 3 2 582.35 635.68 34.04 o -10 4 2 1137.89 1142.36 75.13 o -8 4 2 354.54 317.66 20.57 o -6 4 2 1154.76 1085.39 67.17 o -4 4 2 572.43 625.81 100.15 o 0 4 2 8738.64 9198.51 751.67 o 2 4 2 466.28 474.32 34.26 o 4 4 2 2638.59 2459.81 113.82 o 6 4 2 434.11 425.79 17.61 o -11 5 2 2960.09 2870.35 120.31 o -9 5 2 1078.16 934.48 68.43 o -7 5 2 15078.78 15098.66 872.86 o -5 5 2 1719.17 1587.24 344.81 o 1 5 2 11729.66 12677.32 1100.58 o 3 5 2 18545.15 18904.26 1046.44 o 7 5 2 7195.56 6969.60 161.21 o 9 5 2 1436.90 1434.07 257.25 o -12 6 2 153.77 190.05 26.55 o -10 6 2 415.30 503.59 30.05 o -8 6 2 158.71 164.74 11.99 o -6 6 2 4515.87 5171.01 851.18 o 2 6 2 113.13 1267.44 329.30 o 4 6 2 1210.85 1231.52 177.89 o 8 6 2 724.72 600.23 47.45 o 10 6 2 1445.42 1502.54 97.96 o -9 7 2 124.89 112.58 26.21 o -7 7 2 501.80 578.10 74.34 o 5 7 2 627.42 712.02 96.77 o 7 7 2 136.15 164.70 22.04 o 9 7 2 115.98 100.53 14.89 o -10 8 2 616.32 613.54 36.81 o -8 8 2 469.44 489.08 59.51 o 6 8 2 884.89 860.04 84.35 o 7 9 2 556.12 630.42 43.94 o -7 1 3 1280.49 1166.92 63.69 o -5 1 3 1660.12 1607.31 66.35 o -3 1 3 2069.57 2143.72 175.85 o -1 1 3 7.03 20.86 9.85 o 1 1 3 64.34 36.47 11.10 o 3 1 3 370.27 459.44 25.85 o -8 2 3 7940.05 7444.79 203.33 o -6 2 3 1103.26 943.86 56.41 o -4 2 3 2742.03 2751.54 175.85 o -2 2 3 26182.15 26885.34 622.18 o 0 2 3 926.11 948.57 95.33 o 2 2 3 8983.62 9436.89 607.93 o 4 2 3 642.13 568.47 43.33 o -9 3 3 9398.34 8988.10 256.31 o -5 3 3 9336.47 9861.25 900.83 o -3 3 3 2626.55 2819.70 250.15 o -1 3 3 20222.06 21049.47 1332.43 o 1 3 3 2560.07 2610.01 74.21 o 3 3 3 264.26 316.91 12.98 o 5 3 3 11716.86 11813.90 653.92 o 7 3 3 769.85 763.39 61.00 o -10 4 3 258.47 238.40 14.00 o -8 4 3 681.76 806.55 98.02 o -6 4 3 591.19 578.57 35.76 o -4 4 3 355.46 364.74 57.40 o 0 4 3 1438.96 1556.32 61.67 o 2 4 3 269.25 239.80 34.41 o 4 4 3 584.03 591.03 45.52 o 6 4 3 536.66 448.79 32.19 o -11 5 3 170.73 183.54 15.23 o -5 5 3 2423.30 2436.05 251.12 o 1 5 3 1374.14 1307.73 69.27 o 3 5 3 173.15 177.56 22.97 o 9 5 3 714.36 730.14 85.47 o -10 6 3 329.79 286.17 52.50 o -8 6 3 177.76 89.37 27.70 o -6 6 3 66.12 24.56 16.80 o 4 6 3 1158.69 1066.33 76.62 o -11 7 3 895.05 773.66 66.16 o -9 7 3 3937.50 3962.31 952.29 o -7 7 3 160.29 119.00 15.62 o 3 7 3 770.85 905.63 86.05 o 5 7 3 5017.58 4889.86 158.62 o 7 7 3 188.49 214.29 16.85 o -10 8 3 395.73 398.38 57.40 o -8 8 3 2690.45 2865.96 518.26 o 6 8 3 3518.84 3690.09 636.45 o -6 0 4 15914.76 15276.10 393.46 o -4 0 4 11158.72 11345.95 253.97 o -2 0 4 249.41 298.01 14.36 o 0 0 4 16816.54 17857.40 1353.16 o 2 0 4 2152.07 2362.89 325.80 o -7 1 4 1990.43 1956.80 145.18 o -3 1 4 7747.07 7952.88 403.44 o -1 1 4 1021.91 1004.04 66.11 o 1 1 4 662.88 611.50 110.26 o 3 1 4 4884.87 4955.17 431.82 o -4 2 4 997.77 1029.82 61.14 o -2 2 4 182.96 202.70 31.69 o 0 2 4 1136.81 1095.81 62.65 o 2 2 4 2446.10 2565.90 85.94 o -9 3 4 602.73 548.38 27.62 o -7 3 4 34.63 50.63 18.39 o -5 3 4 821.19 913.18 128.15 o -3 3 4 688.69 682.84 43.88 o -1 3 4 151.21 171.30 23.19 o 1 3 4 140.64 144.76 31.97 o 3 3 4 705.62 748.34 52.79 o 5 3 4 227.05 303.52 27.18 o -10 4 4 1864.89 1938.57 106.11 o -6 4 4 407.20 417.13 17.22 o -4 4 4 1598.33 1559.55 233.40 o 0 4 4 1438.46 1467.83 70.65 o 2 4 4 98.72 122.33 59.41 o 4 4 4 2997.03 3023.78 186.25 o 6 4 4 1.79 18.43 11.41 o -11 5 4 1841.07 1604.96 122.16 o -9 5 4 276.17 246.88 33.67 o -7 5 4 11396.27 11921.54 1409.41 o -5 5 4 1453.48 1476.90 301.22 o 1 5 4 5877.89 5197.09 1112.94 o 3 5 4 6440.22 6738.25 470.84 o 5 5 4 996.26 1087.03 77.45 o 7 5 4 5078.20 5395.60 330.19 o -10 6 4 1557.61 1438.98 102.91 o -8 6 4 555.58 500.26 38.51 o -6 6 4 1829.84 1812.00 301.47 o 4 6 4 4158.63 4279.09 162.90 o 6 6 4 361.98 326.33 21.02 o -9 7 4 265.65 240.69 17.54 o 5 7 4 103.16 138.87 15.07 o -7 1 5 887.98 957.98 62.58 o -5 1 5 439.53 492.56 31.51 o -3 1 5 639.31 680.87 99.18 o 1 1 5 102.43 130.90 13.44 o 3 1 5 12.74 27.95 22.17 o -8 2 5 6401.48 6588.65 165.90 o -6 2 5 1313.32 1405.93 81.55 o -4 2 5 1118.52 999.49 64.83 o -2 2 5 5866.57 6292.16 183.29 o 0 2 5 1092.58 1144.50 68.88 o 2 2 5 7617.59 8555.59 821.67 o -9 3 5 6543.55 6667.86 208.72 o -7 3 5 846.87 821.62 56.24 o -5 3 5 3807.58 4142.94 446.22 o -1 3 5 12125.68 12664.45 710.88 o 1 3 5 1993.77 2162.71 278.50 o 3 3 5 218.96 272.28 15.16 o 5 3 5 3631.58 3875.65 727.76 o -10 4 5 449.02 443.97 113.21 o -8 4 5 361.24 385.59 58.01 o -2 4 5 109.36 126.28 21.45 o 0 4 5 252.21 240.04 17.57 o 2 4 5 1104.69 1103.43 71.98 o 4 4 5 1256.75 1204.26 84.14 o 6 4 5 74.34 42.31 13.36 o -9 5 5 191.86 182.62 54.01 o -7 5 5 32.34 39.10 24.78 o -5 5 5 264.67 321.06 62.91 o -1 5 5 104.53 110.21 23.52 o 3 5 5 221.92 223.98 14.66 o 5 5 5 245.38 262.17 17.35 o -8 6 5 65.88 103.64 29.82 o 4 6 5 197.56 223.33 34.34 o 3 7 5 1006.15 1182.62 104.06 o -6 0 6 3013.46 2960.25 136.35 o -4 0 6 8996.29 9175.49 1158.56 o -2 0 6 1898.82 1943.31 101.05 o 0 0 6 2647.48 3146.90 666.76 o -7 1 6 1887.15 1989.14 130.57 o -5 1 6 137.58 157.54 15.00 o -3 1 6 2431.57 2497.56 194.07 o -1 1 6 14.02 26.31 22.39 o 1 1 6 423.28 453.15 42.81 o -10 2 6 82.95 162.13 29.99 o -8 2 6 355.10 348.04 49.18 o -6 2 6 11.88 20.49 21.32 o -2 2 6 213.38 248.19 26.65 o 2 2 6 257.68 332.02 47.87 o -9 3 6 158.13 165.39 30.29 o -7 3 6 374.60 377.35 54.93 o -5 3 6 216.01 219.23 44.91 o -1 3 6 745.90 848.20 49.11 o 1 3 6 220.69 250.64 17.55 o -6 4 6 969.70 1066.79 181.22 o 0 4 6 2073.76 1867.61 245.81 o 2 4 6 339.89 328.34 24.36 o -7 5 6 2620.98 2671.50 813.62 o -1 5 6 207.69 256.68 20.29 o 1 5 6 1917.63 1932.86 183.83 o -7 1 7 337.23 357.68 27.87 o -5 1 7 158.19 159.11 15.45 o -3 1 7 343.68 406.57 52.22 o -6 2 7 757.77 764.18 69.01 o -4 2 7 981.38 1181.86 187.31 o -2 2 7 1796.48 1936.12 279.11 o 0 2 7 351.23 393.64 21.98 o -5 3 7 4748.63 5474.91 1239.18 o -3 3 7 201.30 187.67 56.99 o -1 3 7 3033.41 3228.23 270.91 o