# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_camnp6 _shelx_title ' CaMnSi2O6 data collection in DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.94 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7112 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 9.7785 _cell_length_b 8.9430 _cell_length_c 5.1803 _cell_angle_alpha 90.000 _cell_angle_beta 104.084 _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 1216.03 1191.53 48.15 o 3 1 0 12628.29 12163.75 753.01 o 2 2 0 2580.37 2820.26 308.15 o 1 3 0 118.56 130.25 36.32 o 3 3 0 3620.60 3971.56 183.17 o 5 3 0 1755.18 1761.62 101.28 o 2 4 0 88.26 126.33 36.40 o 4 4 0 6847.79 7029.79 141.57 o 3 5 0 9838.27 10623.87 1334.37 o 5 5 0 284.96 567.99 77.94 o 7 5 0 20482.09 20500.07 503.45 o 9 5 0 1086.21 1187.20 235.45 o 4 6 0 891.42 972.10 105.14 o 6 6 0 313.88 339.88 25.78 o 8 6 0 862.66 909.73 60.83 o 10 6 0 1827.76 2077.23 333.18 o 5 7 0 791.90 764.77 183.03 o 7 7 0 1195.01 1264.74 78.22 o 9 7 0 165.71 160.22 36.52 o 11 7 0 33.08 34.62 38.88 o 6 8 0 294.07 358.95 52.61 o 8 8 0 172.57 171.08 39.77 o 10 8 0 898.43 931.11 48.48 o 7 9 0 1022.27 1262.79 526.55 o -5 1 1 1005.24 911.76 45.77 o -3 1 1 4069.01 4382.67 83.08 o -1 1 1 158.23 110.85 6.12 o 3 1 1 2929.92 2985.49 323.93 o -6 2 1 5574.65 5366.82 132.50 o -4 2 1 10760.22 11358.82 199.76 o -2 2 1 34316.41 35237.94 830.78 o 0 2 1 15.06 25.44 6.19 o 2 2 1 25432.72 23781.56 475.40 o 4 2 1 4558.80 4382.73 581.37 o 6 2 1 9065.65 8113.82 822.67 o -7 3 1 539.90 509.85 29.14 o -5 3 1 17563.80 17725.68 417.31 o -3 3 1 16438.52 17964.31 1187.64 o 1 3 1 227.51 112.38 18.93 o 3 3 1 4797.73 4775.86 176.47 o 5 3 1 34212.73 33199.73 2012.23 o -4 4 1 19.90 26.70 14.34 o -2 4 1 977.03 1026.33 199.66 o 2 4 1 2568.39 2501.68 140.95 o 4 4 1 675.55 662.35 43.68 o 6 4 1 158.91 136.44 15.56 o 8 4 1 111.82 89.13 41.81 o -9 5 1 415.57 392.67 42.07 o -7 5 1 399.76 381.75 79.50 o -5 5 1 240.40 245.77 31.10 o 3 5 1 30.13 46.31 19.34 o 5 5 1 806.83 759.63 164.36 o 7 5 1 95.59 102.46 26.51 o -10 6 1 395.94 341.45 47.65 o -8 6 1 1.02 29.10 25.66 o -6 6 1 587.27 632.27 110.75 o -4 6 1 815.53 965.00 180.38 o 4 6 1 152.70 269.11 56.39 o 8 6 1 440.49 411.59 47.82 o 10 6 1 444.96 408.10 70.80 o -11 7 1 1178.69 933.81 172.63 o -9 7 1 2182.86 2262.86 236.13 o -7 7 1 167.17 196.37 37.42 o -5 7 1 13474.12 14615.78 3525.05 o 5 7 1 5358.28 5372.26 750.90 o 7 7 1 715.17 738.42 39.20 o 9 7 1 4521.34 4579.20 226.21 o -10 8 1 318.21 256.38 55.04 o -8 8 1 3068.77 3073.32 373.83 o -6 8 1 933.32 975.80 66.29 o 6 8 1 4749.21 5283.56 1256.50 o 8 8 1 677.82 663.40 137.62 o -9 9 1 205.91 275.80 20.80 o 7 9 1 824.61 839.35 91.63 o -4 0 2 24429.86 24781.53 385.72 o -2 0 2 16.55 50.76 9.89 o 0 0 2 40778.95 39620.70 5232.36 o 2 0 2 18012.79 18165.53 2527.27 o -5 1 2 204.81 198.85 12.40 o -1 1 2 1198.11 1146.43 40.15 o 1 1 2 7573.50 7247.57 562.36 o 3 1 2 2033.52 1736.85 160.22 o -8 2 2 416.82 378.02 60.77 o -6 2 2 1720.86 1763.15 71.97 o -4 2 2 794.14 933.84 54.99 o -2 2 2 43.04 27.58 13.19 o 0 2 2 1359.35 1636.89 68.82 o 2 2 2 1256.95 1262.71 96.92 o 4 2 2 1717.11 1465.60 62.03 o 6 2 2 818.43 697.98 123.10 o -9 3 2 310.87 290.61 15.93 o -7 3 2 725.79 661.23 38.56 o -5 3 2 1004.99 992.54 54.93 o -3 3 2 4.44 89.67 41.30 o -1 3 2 3761.35 3798.14 87.05 o 1 3 2 1515.47 1599.72 78.10 o 3 3 2 46.86 26.93 16.12 o 5 3 2 1271.67 1110.38 71.52 o 7 3 2 612.12 503.19 64.25 o -10 4 2 1201.28 1238.51 68.71 o -8 4 2 391.09 388.14 21.71 o -6 4 2 1124.82 1106.24 106.84 o -4 4 2 562.37 606.51 99.56 o 0 4 2 8769.02 8809.05 409.23 o 2 4 2 502.07 502.25 30.56 o 4 4 2 2857.89 2618.68 132.00 o 6 4 2 392.30 347.07 31.76 o -11 5 2 3103.34 2718.44 402.30 o -9 5 2 1038.89 953.57 312.75 o -7 5 2 15015.84 15179.90 368.68 o -5 5 2 1695.41 1766.00 77.74 o -3 5 2 15931.35 17431.50 3958.47 o 1 5 2 11652.19 11831.85 725.49 o 3 5 2 18146.75 17617.71 925.52 o 5 5 2 184.60 216.01 15.39 o 7 5 2 7458.14 6677.67 554.94 o 9 5 2 1365.37 1216.01 73.88 o -10 6 2 424.73 445.51 131.03 o -8 6 2 108.67 154.18 32.83 o -6 6 2 4254.90 4535.46 400.24 o -4 6 2 693.40 740.43 82.48 o 2 6 2 90.43 110.64 42.48 o 4 6 2 1221.08 1229.17 73.79 o 8 6 2 717.25 655.30 47.64 o -9 7 2 108.30 96.80 16.49 o -7 7 2 643.97 679.85 78.26 o -5 7 2 426.94 408.54 77.12 o 3 7 2 761.15 685.11 38.34 o 5 7 2 526.18 469.00 49.30 o 7 7 2 199.46 214.09 17.46 o 9 7 2 76.65 52.88 25.62 o -10 8 2 761.40 674.60 161.00 o -8 8 2 654.25 711.88 89.66 o 4 8 2 1140.20 1162.18 259.90 o 6 8 2 1039.17 1072.58 192.38 o 8 8 2 162.44 134.13 39.04 o 7 9 2 600.49 745.36 89.43 o -7 1 3 1365.91 1344.96 68.76 o -5 1 3 1665.33 1674.09 68.04 o -3 1 3 2115.35 2042.13 177.68 o -1 1 3 6.70 12.66 13.87 o 1 1 3 49.17 38.95 14.44 o 3 1 3 376.02 456.87 23.42 o -8 2 3 8214.44 7164.85 917.34 o -6 2 3 1083.03 1017.53 96.23 o -4 2 3 2854.69 3015.77 85.05 o -2 2 3 25974.09 25032.30 1875.78 o 0 2 3 936.37 975.44 110.98 o 2 2 3 9317.51 9061.99 769.99 o 4 2 3 642.70 696.18 92.11 o -9 3 3 9207.05 8979.99 227.13 o -5 3 3 9226.78 9522.63 333.40 o -3 3 3 2239.92 2345.02 147.70 o -1 3 3 20422.91 19261.69 1839.39 o 1 3 3 2554.40 2607.24 149.34 o 3 3 3 272.64 311.78 11.94 o 5 3 3 11520.05 10861.93 849.56 o -10 4 3 223.32 210.79 41.27 o -8 4 3 727.91 745.76 82.35 o -6 4 3 686.55 612.58 48.19 o -4 4 3 310.22 316.92 33.59 o -2 4 3 3500.00 3584.05 775.05 o 0 4 3 1425.67 1365.80 72.97 o 2 4 3 239.66 174.62 32.97 o 4 4 3 540.57 499.53 60.88 o 6 4 3 583.24 511.49 24.95 o -11 5 3 244.57 242.92 21.25 o -5 5 3 2686.93 2857.64 235.47 o -3 5 3 110.42 150.49 32.43 o 1 5 3 1661.57 1430.34 84.15 o 3 5 3 262.36 274.59 14.47 o -10 6 3 416.27 371.24 24.37 o -8 6 3 166.82 115.94 39.73 o 2 6 3 126.72 218.27 39.06 o 4 6 3 1343.97 1272.47 82.20 o -11 7 3 1021.95 1114.52 140.61 o -9 7 3 4183.91 4095.78 419.25 o -7 7 3 130.03 111.61 31.42 o 3 7 3 869.27 890.30 59.37 o 5 7 3 5225.45 5027.50 300.52 o 7 7 3 187.73 190.55 22.35 o -10 8 3 280.43 306.66 58.55 o -8 8 3 2664.87 2706.84 503.72 o 6 8 3 3436.33 3376.87 333.19 o -6 0 4 15394.08 15087.32 1189.91 o -4 0 4 11028.44 10610.28 1379.12 o -2 0 4 410.05 415.66 23.84 o 0 0 4 16537.78 16486.54 2417.79 o 2 0 4 2018.27 2232.62 259.00 o -7 1 4 1904.74 1853.83 151.83 o -3 1 4 7624.15 7290.46 507.56 o -1 1 4 1163.72 1110.95 144.09 o 1 1 4 787.04 705.41 67.01 o 3 1 4 4737.74 4071.15 1326.18 o -4 2 4 1030.58 1038.40 106.11 o -2 2 4 118.00 128.43 10.86 o 0 2 4 1132.87 1024.75 175.65 o 2 2 4 2445.46 2337.73 254.89 o -9 3 4 638.15 532.99 82.73 o -5 3 4 1000.60 1071.16 64.60 o -3 3 4 672.16 669.74 62.18 o -1 3 4 217.14 205.10 16.53 o 1 3 4 205.67 194.67 45.80 o 3 3 4 750.88 762.91 50.30 o 5 3 4 273.71 335.26 35.14 o -10 4 4 1828.47 1847.00 183.95 o -6 4 4 538.64 531.15 28.79 o -4 4 4 1541.01 1598.71 198.60 o 0 4 4 1576.94 1442.30 80.83 o 2 4 4 98.02 147.52 32.11 o 4 4 4 3054.27 2901.62 246.82 o -11 5 4 1858.40 1577.61 102.30 o -9 5 4 369.06 247.16 38.65 o -7 5 4 11214.46 10152.79 1891.58 o -5 5 4 1285.90 1313.88 181.56 o 1 5 4 5845.17 5749.59 203.09 o 3 5 4 6335.06 6482.66 240.16 o 5 5 4 1108.23 1216.61 177.30 o 7 5 4 5249.21 4930.72 421.16 o -10 6 4 1546.52 1656.29 106.78 o -8 6 4 658.06 807.79 104.20 o -6 6 4 1808.92 1975.28 266.69 o 4 6 4 4036.93 3974.85 343.83 o 6 6 4 400.05 393.99 38.16 o -9 7 4 196.32 174.96 41.01 o -7 7 4 673.18 808.42 109.51 o 5 7 4 68.53 95.83 54.40 o -8 8 4 758.90 898.29 104.24 o 4 8 4 454.29 503.65 27.92 o -7 1 5 947.99 940.01 53.36 o -5 1 5 401.50 441.36 60.77 o -3 1 5 653.21 648.36 58.57 o -1 1 5 32.41 247.98 36.42 o 1 1 5 143.99 187.38 33.38 o -8 2 5 6627.44 6822.50 198.99 o -6 2 5 1356.30 1264.65 87.79 o -4 2 5 1227.79 1240.26 192.32 o -2 2 5 5705.06 5918.19 969.88 o 0 2 5 1165.11 1293.07 81.90 o 2 2 5 7920.70 7815.40 1011.66 o -9 3 5 6311.94 6662.48 187.43 o -7 3 5 873.06 826.68 107.83 o -5 3 5 3927.17 4143.36 584.57 o -3 3 5 7.23 41.93 28.67 o -1 3 5 12096.17 10855.19 736.78 o 1 3 5 1882.02 1995.13 200.10 o 3 3 5 287.27 313.52 33.86 o 5 3 5 3609.14 3664.37 231.87 o -10 4 5 518.17 516.05 129.94 o -8 4 5 402.54 501.03 63.01 o -6 4 5 37.28 84.12 60.16 o -4 4 5 108.28 139.80 31.26 o 0 4 5 194.12 195.78 35.15 o 2 4 5 1067.88 910.03 143.19 o 4 4 5 1353.94 1469.70 92.86 o -9 5 5 278.78 331.62 49.36 o -5 5 5 305.07 317.44 21.53 o -1 5 5 141.00 103.52 34.30 o 3 5 5 331.19 349.31 53.55 o 5 5 5 304.23 322.30 30.87 o -8 6 5 66.83 99.15 41.46 o -6 6 5 633.71 681.15 50.35 o 4 6 5 251.86 239.01 20.31 o 3 7 5 1064.58 983.47 82.38 o -6 0 6 3289.88 3158.17 505.31 o -4 0 6 8781.94 8851.98 1478.64 o -2 0 6 2002.42 1865.73 105.28 o 0 0 6 2821.28 3072.89 724.57 o -7 1 6 1783.40 1819.66 157.95 o -5 1 6 187.62 233.78 16.71 o -3 1 6 2604.36 2555.72 315.73 o 1 1 6 409.10 410.52 30.86 o -8 2 6 419.02 484.63 81.46 o -2 2 6 251.16 271.12 39.16 o 2 2 6 215.98 282.25 61.08 o -9 3 6 237.85 237.78 26.59 o -7 3 6 421.40 447.23 23.05 o -5 3 6 229.81 186.76 19.31 o -3 3 6 0.32 85.54 34.22 o -1 3 6 897.63 963.82 129.25 o 1 3 6 225.15 244.39 23.14 o -6 4 6 981.19 1148.55 127.27 o 0 4 6 2036.60 2055.45 159.73 o 2 4 6 361.13 368.16 77.18 o -7 5 6 2760.67 2903.70 268.64 o -1 5 6 214.66 249.81 19.78 o 1 5 6 2217.88 2215.69 118.21 o -5 1 7 132.45 156.71 18.99 o -3 1 7 396.00 429.48 49.29 o -6 2 7 723.53 706.77 124.84 o -4 2 7 1183.65 1218.86 122.74 o -2 2 7 1806.78 1967.51 406.58 o -5 3 7 4907.87 5058.31 1387.33 o -3 3 7 216.32 270.01 56.48 o