# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_camnp7 _shelx_title ' CaMnSi2O6 data collection in DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.24 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7103 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 9.7631 _cell_length_b 8.9173 _cell_length_c 5.1705 _cell_angle_alpha 90.000 _cell_angle_beta 103.996 _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 1201.14 1163.69 29.93 o 3 1 0 12459.11 11359.27 1171.96 o 5 1 0 1168.03 1096.51 47.27 o 2 2 0 2417.19 2450.01 58.56 o 3 3 0 3727.17 3907.86 83.00 o 5 3 0 1959.73 1807.32 85.94 o 7 3 0 69.20 96.31 17.31 o 2 4 0 79.42 85.39 11.54 o 4 4 0 7032.66 6626.77 330.22 o 3 5 0 9954.24 10302.14 1108.78 o 5 5 0 257.69 247.97 31.99 o 7 5 0 20092.00 20072.89 464.19 o 9 5 0 1080.36 1055.57 68.11 o 4 6 0 865.14 767.44 99.04 o 6 6 0 282.92 304.84 15.85 o 8 6 0 784.88 793.85 111.23 o 10 6 0 1759.63 1863.82 144.22 o 5 7 0 723.78 645.32 180.81 o 7 7 0 1229.09 1204.69 125.83 o 9 7 0 136.90 106.08 26.64 o 6 8 0 322.26 333.86 69.72 o 8 8 0 181.41 153.46 14.29 o 10 8 0 901.77 877.47 118.22 o -5 1 1 1032.37 949.03 83.27 o -3 1 1 4070.34 4149.06 462.96 o -1 1 1 140.71 98.09 6.93 o 1 1 1 35.99 23.72 2.30 o 3 1 1 2919.29 2934.46 73.96 o 5 1 1 432.91 393.93 22.63 o -6 2 1 5735.73 5100.09 437.20 o -4 2 1 10593.14 10861.79 837.43 o -2 2 1 34117.08 36102.36 1843.94 o 0 2 1 11.91 24.21 5.21 o 2 2 1 25541.32 24441.57 1719.48 o 4 2 1 4492.44 4502.38 213.78 o 6 2 1 9009.76 8129.76 236.09 o -9 3 1 9343.60 8174.35 586.16 o -7 3 1 565.66 591.97 35.23 o -5 3 1 17434.33 17106.24 960.48 o -3 3 1 16312.62 15275.33 2976.68 o 1 3 1 216.64 84.12 31.18 o 3 3 1 4616.68 4599.22 339.74 o 5 3 1 33842.60 29529.34 2022.58 o 7 3 1 34.41 47.70 17.46 o -10 4 1 491.22 431.76 40.63 o -6 4 1 41.41 49.50 13.65 o -2 4 1 975.67 1041.38 110.55 o 2 4 1 2488.95 2503.61 425.24 o 4 4 1 609.73 675.01 40.13 o 6 4 1 142.29 108.92 31.50 o -9 5 1 438.18 397.09 37.11 o -7 5 1 439.43 437.48 20.34 o -5 5 1 254.77 241.09 13.26 o 5 5 1 793.06 763.02 95.06 o 7 5 1 137.14 129.22 11.65 o 9 5 1 220.21 232.14 28.20 o -10 6 1 367.50 329.92 18.63 o -6 6 1 643.20 604.10 34.46 o -4 6 1 766.29 837.45 71.02 o 4 6 1 156.53 168.68 25.83 o 8 6 1 453.10 401.89 21.02 o 10 6 1 485.94 376.46 69.61 o -11 7 1 1095.58 1002.01 245.04 o -9 7 1 2128.95 2013.87 114.08 o -7 7 1 184.79 210.24 21.35 o -5 7 1 13532.17 14519.53 2297.81 o 5 7 1 5330.09 5353.02 727.40 o 7 7 1 667.06 666.86 40.23 o 9 7 1 4629.42 4635.95 162.06 o -10 8 1 286.79 294.05 53.87 o -8 8 1 2934.75 2709.36 423.45 o -6 8 1 894.44 968.30 102.51 o 6 8 1 4636.11 5239.88 1376.02 o 8 8 1 670.99 731.36 72.56 o -9 9 1 174.42 252.53 18.92 o -4 0 2 24519.18 24056.40 960.48 o 0 0 2 40497.85 40787.26 1314.52 o 2 0 2 17941.68 20005.91 2374.73 o -5 1 2 258.85 235.40 20.83 o -3 1 2 627.00 428.71 34.32 o -1 1 2 1233.00 1315.87 41.25 o 1 1 2 7591.94 8109.90 133.21 o 3 1 2 1996.77 1643.24 387.78 o 5 1 2 496.01 455.74 36.17 o -8 2 2 436.82 390.85 82.75 o -6 2 2 1641.28 1680.96 103.18 o -4 2 2 807.73 885.86 111.76 o -2 2 2 37.99 42.35 9.18 o 0 2 2 1312.92 1584.04 96.55 o 2 2 2 1265.47 1293.01 82.37 o 4 2 2 1738.85 1567.16 92.10 o 6 2 2 755.43 747.12 72.25 o -9 3 2 376.12 324.17 37.37 o -7 3 2 716.57 750.48 47.81 o -5 3 2 978.62 988.29 46.35 o -3 3 2 0.78 243.76 42.22 o -1 3 2 3931.02 4396.21 286.45 o 1 3 2 1503.41 1660.91 73.46 o 3 3 2 43.81 38.71 11.70 o 5 3 2 1316.12 1346.99 62.40 o 7 3 2 630.50 507.12 83.47 o -10 4 2 1227.60 1225.39 81.42 o -8 4 2 437.06 443.02 106.41 o -6 4 2 1071.94 1019.33 53.94 o -4 4 2 531.78 529.87 69.63 o 2 4 2 519.89 518.08 27.75 o 4 4 2 2823.17 2757.02 249.45 o 6 4 2 399.42 333.45 37.39 o 8 4 2 44.89 39.16 22.44 o -11 5 2 3145.09 2591.85 242.33 o -9 5 2 1017.31 930.58 58.35 o -7 5 2 14643.70 14680.16 544.81 o -5 5 2 1629.75 1623.54 67.51 o -3 5 2 15971.14 17464.20 3081.79 o 3 5 2 17987.71 17708.09 1665.52 o 5 5 2 207.36 230.41 19.44 o 7 5 2 7251.79 6595.98 202.50 o 9 5 2 1262.31 1108.01 81.85 o -12 6 2 185.52 208.49 37.48 o -10 6 2 393.15 415.62 42.34 o -6 6 2 4044.93 4455.17 476.03 o -4 6 2 630.05 762.33 215.65 o 4 6 2 1142.31 1119.55 69.66 o 8 6 2 692.04 621.64 38.98 o 10 6 2 1285.52 1246.55 100.28 o -7 7 2 635.55 685.84 125.97 o -5 7 2 338.89 343.71 65.79 o 5 7 2 476.01 457.24 41.96 o 7 7 2 194.29 226.22 33.60 o 9 7 2 59.00 47.67 30.85 o -10 8 2 755.83 717.85 47.97 o -8 8 2 720.10 684.39 53.02 o 6 8 2 1127.06 1105.01 100.92 o 8 8 2 183.90 135.98 36.34 o 7 9 2 651.96 719.04 149.82 o -7 1 3 1397.22 1321.92 109.22 o -5 1 3 1682.40 1636.51 66.20 o -3 1 3 2064.07 2204.61 69.38 o 1 1 3 39.45 34.45 10.10 o 3 1 3 353.76 447.80 59.72 o -8 2 3 7974.59 7045.93 850.52 o -6 2 3 1094.74 1071.89 62.17 o -4 2 3 2933.67 2981.80 83.10 o -2 2 3 25729.35 25018.48 562.48 o 0 2 3 911.00 979.61 46.49 o 2 2 3 9393.56 9447.62 163.73 o 4 2 3 626.77 674.47 56.61 o 6 2 3 7732.90 7827.31 192.74 o -9 3 3 8913.44 8311.42 320.60 o -5 3 3 9070.36 9274.62 489.76 o -3 3 3 2145.86 2270.39 156.32 o -1 3 3 20230.18 20575.54 408.76 o 1 3 3 2523.76 2630.26 83.44 o 3 3 3 254.75 296.05 22.26 o 5 3 3 11256.19 10578.80 461.86 o 7 3 3 745.38 774.52 55.15 o -8 4 3 674.21 663.18 49.54 o -6 4 3 711.59 703.58 69.00 o -4 4 3 284.25 298.37 15.75 o -2 4 3 3487.16 3704.91 490.41 o 0 4 3 1410.52 1424.55 124.10 o 2 4 3 210.62 209.36 22.88 o 4 4 3 523.19 482.13 30.09 o 6 4 3 586.91 506.45 20.69 o -11 5 3 245.90 274.08 40.88 o -9 5 3 12.83 16.85 10.84 o -5 5 3 2700.17 2652.67 242.39 o 1 5 3 1710.67 1728.70 78.58 o 3 5 3 327.83 340.29 22.10 o 7 5 3 54.22 66.94 24.05 o 9 5 3 833.58 774.41 175.38 o -10 6 3 455.44 454.36 23.53 o -8 6 3 145.86 120.46 18.26 o -6 6 3 102.19 90.20 22.33 o 2 6 3 122.00 182.24 35.71 o 4 6 3 1351.50 1280.78 200.33 o -9 7 3 4153.98 3936.58 735.95 o 3 7 3 873.38 925.52 174.91 o 5 7 3 5234.21 5293.94 940.21 o -10 8 3 209.20 259.86 50.23 o -8 8 3 2493.66 2628.52 603.17 o 6 8 3 3155.38 3314.47 517.95 o -6 0 4 14932.13 13944.88 1489.95 o -4 0 4 10844.54 10309.53 1019.19 o -2 0 4 436.62 29252.48 37948.35 o 0 0 4 16341.14 16948.34 521.20 o 2 0 4 1980.10 2283.76 334.61 o -7 1 4 1886.21 1751.57 95.81 o -5 1 4 63.21 185.45 36.12 o -3 1 4 7381.64 7488.61 201.78 o -1 1 4 1184.26 1164.08 89.01 o 1 1 4 779.94 770.37 60.50 o 3 1 4 4674.35 4404.14 134.79 o -4 2 4 1071.31 1045.21 66.26 o -2 2 4 107.20 117.69 9.39 o 0 2 4 1176.53 1126.82 68.24 o 2 2 4 2366.54 2430.28 327.64 o -9 3 4 627.90 579.19 49.48 o -5 3 4 1069.73 1107.18 127.83 o -3 3 4 665.01 705.45 89.06 o -1 3 4 243.74 278.80 32.96 o 1 3 4 208.99 212.29 13.25 o 3 3 4 753.37 818.46 42.54 o 5 3 4 310.24 368.94 30.00 o -10 4 4 1781.90 1663.35 258.59 o -6 4 4 585.18 584.94 119.47 o -4 4 4 1521.18 1546.77 109.86 o 0 4 4 1647.82 1706.02 88.16 o 2 4 4 97.63 101.55 23.70 o 4 4 4 3029.63 3034.76 201.30 o -11 5 4 1725.26 1438.68 98.79 o -9 5 4 399.47 327.72 97.46 o -7 5 4 11173.57 9246.13 3428.79 o -5 5 4 1153.94 1182.08 203.47 o 1 5 4 5748.84 5851.71 162.36 o 3 5 4 6105.49 6376.10 188.55 o 5 5 4 1080.02 1135.50 83.63 o 7 5 4 5260.21 5029.73 353.61 o -10 6 4 1466.05 1509.96 120.46 o -8 6 4 680.20 710.37 56.19 o -6 6 4 1720.90 2037.36 137.45 o 2 6 4 56.78 63.10 28.49 o 4 6 4 3935.07 3897.76 147.15 o 6 6 4 414.68 386.12 36.72 o -9 7 4 170.41 140.06 27.78 o -7 7 4 672.00 721.83 58.18 o 3 7 4 71.45 71.91 34.40 o -7 1 5 999.65 953.12 109.15 o -5 1 5 381.22 408.85 23.16 o -3 1 5 617.89 700.26 54.40 o 1 1 5 166.48 193.66 23.81 o 3 1 5 12.75 19.97 21.02 o -8 2 5 6478.48 6665.58 344.47 o -6 2 5 1327.21 1244.90 74.26 o -4 2 5 1227.72 1183.98 81.11 o -2 2 5 5689.15 5751.74 183.69 o 0 2 5 1124.75 1160.84 103.43 o 2 2 5 7846.99 8339.98 830.95 o -9 3 5 6124.45 6238.21 493.44 o -7 3 5 807.84 766.27 57.71 o -5 3 5 3874.66 4028.47 126.07 o -1 3 5 11792.49 10967.47 1609.91 o 1 3 5 1856.06 1953.75 173.18 o 3 3 5 272.17 317.33 32.47 o 5 3 5 3487.58 3420.77 151.49 o -10 4 5 523.93 482.72 26.67 o -8 4 5 393.26 490.94 32.08 o -4 4 5 120.44 151.10 13.73 o 0 4 5 183.09 192.29 15.08 o 2 4 5 1003.91 949.30 87.31 o 4 4 5 1324.22 1421.57 96.78 o -9 5 5 296.51 315.58 18.53 o -5 5 5 307.75 341.98 45.37 o 3 5 5 354.63 369.17 29.57 o 5 5 5 333.40 331.65 27.23 o -6 6 5 667.16 714.50 163.99 o 4 6 5 275.81 293.34 21.91 o -6 0 6 3291.97 3262.87 260.31 o -4 0 6 8643.74 9516.96 232.47 o -2 0 6 1946.18 2050.98 278.47 o 0 0 6 2772.71 3128.29 132.78 o -7 1 6 1749.70 1762.52 112.98 o -5 1 6 200.80 233.26 19.72 o -3 1 6 2535.41 2490.89 187.33 o 1 1 6 397.48 420.27 24.36 o -8 2 6 436.68 464.24 25.08 o -2 2 6 278.21 334.22 29.87 o 2 2 6 185.68 260.38 34.22 o -9 3 6 275.68 226.80 76.94 o -7 3 6 429.17 465.11 24.92 o -5 3 6 224.14 243.02 15.56 o -1 3 6 950.91 1100.65 73.50 o 1 3 6 233.71 267.92 52.93 o -6 4 6 987.41 1172.56 160.13 o 0 4 6 2043.43 1932.39 294.85 o 2 4 6 342.88 349.01 21.33 o -7 5 6 2760.97 2768.32 306.22 o -5 5 6 741.54 790.03 99.87 o 1 5 6 2206.33 2216.22 115.99 o -5 1 7 109.82 110.43 16.49 o -3 1 7 397.12 419.47 55.73 o -6 2 7 679.43 672.97 40.29 o -4 2 7 1164.38 1307.02 101.50 o -2 2 7 1807.26 1728.24 121.23 o -5 3 7 4753.84 5294.84 399.46 o