# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_camnp2 _shelx_title ' CaMnSi2O6 data collection in DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 203.74 _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 9.8753 _cell_length_b 9.0814 _cell_length_c 5.2436 _cell_angle_alpha 90.000 _cell_angle_beta 104.725 _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 1253.57 1226.97 53.42 o 3 1 0 13062.82 12708.70 252.77 o 5 1 0 1314.13 1262.10 102.29 o 2 2 0 3183.31 3275.85 80.30 o 4 2 0 47.92 74.52 22.34 o 3 3 0 3211.25 3491.53 73.74 o 5 3 0 1255.14 1180.83 46.99 o 7 3 0 75.20 74.66 15.58 o 2 4 0 94.67 112.42 20.49 o 4 4 0 6979.64 6931.03 297.24 o 6 4 0 46.52 49.13 12.61 o 3 5 0 9210.88 9356.59 1417.11 o 5 5 0 300.71 285.19 13.66 o 7 5 0 21061.98 20804.81 457.26 o 9 5 0 1042.83 1005.81 99.07 o 4 6 0 1150.11 1201.41 309.96 o 6 6 0 271.49 305.59 58.85 o 8 6 0 1038.68 952.01 69.56 o 10 6 0 2228.96 2123.91 109.80 o 5 7 0 1177.55 984.01 129.32 o 7 7 0 1116.59 1140.31 137.57 o 9 7 0 323.00 310.79 16.26 o 10 8 0 770.32 667.62 123.07 o -5 1 1 944.35 845.42 39.67 o -3 1 1 4108.08 4195.31 135.63 o -1 1 1 161.82 115.58 10.83 o 1 1 1 69.16 53.80 2.89 o 3 1 1 2802.71 3112.70 263.79 o 5 1 1 400.63 315.13 31.42 o -6 2 1 5418.99 4855.85 125.54 o -4 2 1 10726.81 10495.31 431.07 o -2 2 1 35129.94 33587.37 589.85 o 0 2 1 39.55 52.63 3.01 o 2 2 1 24399.64 24575.73 1395.83 o 4 2 1 4781.69 4871.86 152.49 o 6 2 1 8931.97 7346.87 1698.24 o -9 3 1 9129.94 8386.22 227.66 o -7 3 1 518.78 516.64 35.21 o -5 3 1 19282.63 17501.17 676.38 o -3 3 1 16753.81 17566.58 611.34 o 1 3 1 396.83 241.00 45.79 o 3 3 1 4885.84 5136.00 277.13 o 5 3 1 34597.01 33864.29 593.84 o -10 4 1 480.21 474.84 37.88 o -2 4 1 1143.41 1232.37 236.22 o 2 4 1 2401.24 2269.36 361.74 o 4 4 1 689.19 718.78 42.83 o 6 4 1 176.67 144.92 8.90 o -11 5 1 101.55 122.44 26.18 o -9 5 1 282.50 270.90 16.69 o -7 5 1 186.31 166.79 21.37 o -5 5 1 145.64 142.64 9.07 o -3 5 1 191.77 260.03 39.58 o 3 5 1 155.35 186.20 25.34 o 5 5 1 553.23 516.60 28.21 o 9 5 1 164.37 156.56 25.38 o -10 6 1 371.34 301.59 19.11 o -6 6 1 354.52 316.13 47.01 o -4 6 1 803.26 866.46 156.56 o 4 6 1 164.89 177.89 10.05 o 8 6 1 284.37 263.35 16.36 o 10 6 1 335.17 265.10 16.97 o -11 7 1 1018.00 949.91 237.13 o -9 7 1 2230.83 2105.81 101.38 o -7 7 1 158.73 175.51 25.38 o -5 7 1 12500.14 12800.15 2373.84 o 5 7 1 5116.03 5277.50 710.99 o 7 7 1 649.97 666.98 54.91 o 9 7 1 4228.07 4046.63 196.72 o -10 8 1 391.01 320.93 25.49 o -8 8 1 3141.01 2668.80 633.50 o -6 8 1 1203.22 1177.25 186.65 o 6 8 1 5119.46 5823.23 1183.34 o 8 8 1 781.52 743.88 114.23 o -9 9 1 217.99 284.71 43.74 o 7 9 1 858.79 618.70 103.83 o -4 0 2 23366.70 21900.98 428.05 o -2 0 2 16.80 23.87 3.40 o 0 0 2 41508.29 42967.07 583.12 o 2 0 2 17303.46 19157.48 1148.53 o -5 1 2 120.17 128.33 15.09 o -3 1 2 520.95 343.80 34.22 o -1 1 2 1168.45 1272.01 42.08 o 1 1 2 8026.11 8598.42 142.66 o 3 1 2 2186.16 2097.58 63.86 o -8 2 2 434.76 390.04 34.94 o -6 2 2 2127.67 2024.74 118.73 o -4 2 2 758.11 750.93 42.56 o -2 2 2 50.66 44.69 4.14 o 0 2 2 1591.05 1805.18 246.93 o 2 2 2 1579.05 1609.80 93.49 o 4 2 2 1689.61 1545.72 74.04 o 6 2 2 844.62 860.43 59.26 o -9 3 2 139.06 128.53 23.00 o -7 3 2 709.19 655.10 53.83 o -5 3 2 969.79 994.51 44.92 o -3 3 2 84.94 179.36 50.56 o 1 3 2 1659.92 1803.86 79.99 o 5 3 2 856.14 853.69 53.16 o 7 3 2 558.23 556.42 75.83 o -10 4 2 1100.17 1029.65 87.47 o -8 4 2 310.62 305.83 55.15 o -6 4 2 1153.81 966.34 57.42 o -4 4 2 612.71 630.79 36.34 o 0 4 2 8733.94 9312.82 1345.85 o 2 4 2 461.16 476.53 29.69 o 4 4 2 2440.37 2347.17 79.10 o 6 4 2 455.98 394.10 38.01 o -11 5 2 3038.10 2583.74 138.18 o -9 5 2 1120.92 971.94 147.83 o -7 5 2 15212.31 14670.93 730.50 o -5 5 2 1673.28 1677.92 80.91 o -3 5 2 16175.23 16488.88 2373.72 o 1 5 2 11490.99 12089.05 1002.00 o 3 5 2 18881.17 19447.43 1733.69 o 5 5 2 168.38 229.35 47.79 o 7 5 2 7138.38 6867.65 177.31 o 9 5 2 1433.17 1405.37 265.03 o -12 6 2 151.55 158.01 33.29 o -10 6 2 427.81 499.07 52.50 o -8 6 2 219.92 225.34 14.35 o -6 6 2 4781.10 5075.97 307.58 o -4 6 2 715.88 885.16 196.67 o 2 6 2 142.05 165.69 11.57 o 4 6 2 1229.54 1253.50 123.82 o 8 6 2 788.75 774.50 82.83 o 10 6 2 1518.68 1323.19 150.40 o -11 7 2 11.88 15.71 25.68 o -9 7 2 156.88 136.08 14.16 o -7 7 2 458.72 525.15 86.76 o 5 7 2 763.80 765.70 322.94 o 9 7 2 138.67 108.82 53.00 o -10 8 2 486.55 419.71 30.36 o -8 8 2 378.49 366.06 51.29 o 6 8 2 764.55 804.58 59.70 o 8 8 2 80.57 65.16 25.47 o 7 9 2 584.75 775.59 159.18 o -7 1 3 1235.04 1081.76 194.03 o -5 1 3 1641.43 1609.45 58.99 o -3 1 3 2040.65 2089.44 119.23 o -1 1 3 7.53 39.21 48.57 o 1 1 3 68.63 53.87 9.24 o 3 1 3 356.12 383.80 28.57 o -8 2 3 7737.40 6808.95 510.30 o -6 2 3 1214.30 1116.68 99.16 o -4 2 3 2646.38 2686.28 81.29 o -2 2 3 26169.96 27741.00 1031.35 o 0 2 3 919.62 947.95 129.59 o 2 2 3 8960.08 9596.40 205.87 o 4 2 3 620.02 664.99 39.68 o 6 2 3 7499.60 7303.10 305.36 o -9 3 3 9835.35 9185.58 264.29 o -5 3 3 9534.80 9634.81 201.39 o -3 3 3 3011.96 2990.41 88.37 o -1 3 3 20187.14 21179.45 702.88 o 1 3 3 2540.00 2725.55 260.82 o 3 3 3 287.84 326.13 55.71 o 5 3 3 12036.89 12526.85 267.39 o 7 3 3 749.94 688.99 96.83 o -10 4 3 277.14 240.32 14.47 o -8 4 3 654.82 714.96 67.64 o -6 4 3 520.15 469.72 22.61 o -4 4 3 410.63 436.13 47.92 o -2 4 3 3394.00 3503.83 421.45 o 0 4 3 1411.42 1528.35 71.35 o 2 4 3 280.99 279.69 23.12 o 4 4 3 647.17 672.32 54.47 o 6 4 3 568.66 475.55 69.40 o -11 5 3 123.54 140.46 27.38 o -7 5 3 5.99 42.48 17.99 o -5 5 3 2138.67 2110.24 146.29 o 1 5 3 1103.20 1257.83 85.24 o 3 5 3 116.20 128.52 20.44 o 5 5 3 23.06 15.44 20.81 o -10 6 3 288.65 218.35 33.31 o 2 6 3 170.91 200.28 23.55 o 4 6 3 995.08 990.45 162.27 o -11 7 3 783.68 729.61 48.50 o -9 7 3 3823.06 3512.91 502.46 o -7 7 3 188.14 171.89 26.60 o 3 7 3 707.42 692.73 152.53 o 5 7 3 4904.23 4780.99 701.49 o 7 7 3 186.58 192.87 45.39 o -10 8 3 492.10 416.13 42.55 o -8 8 3 2765.59 2647.20 368.80 o 6 8 3 3617.24 3626.56 437.65 o -6 0 4 16416.94 15376.43 539.53 o -4 0 4 11515.36 11734.85 261.93 o -2 0 4 137.56 204.70 40.13 o 0 0 4 17313.93 18644.16 772.90 o 2 0 4 2331.31 2486.65 122.87 o -7 1 4 2149.00 1869.64 96.78 o -3 1 4 7968.00 7972.67 246.15 o -1 1 4 878.38 943.76 61.10 o 1 1 4 559.33 493.48 31.76 o 3 1 4 5006.79 4902.93 562.13 o -4 2 4 907.16 903.22 67.62 o -2 2 4 289.89 280.27 33.72 o 0 2 4 1136.78 1030.99 78.44 o 2 2 4 2334.49 2535.42 210.69 o -9 3 4 607.47 414.33 78.06 o -5 3 4 677.77 797.78 54.66 o -3 3 4 722.12 700.36 70.05 o -1 3 4 127.70 159.06 20.14 o 1 3 4 83.50 110.96 17.80 o 5 3 4 231.10 277.71 19.89 o -10 4 4 1955.00 2004.20 107.56 o -6 4 4 289.98 303.58 14.21 o -4 4 4 1630.02 1769.78 135.46 o 0 4 4 1364.09 1292.64 78.11 o 2 4 4 121.36 160.34 11.83 o 4 4 4 3028.44 3005.51 140.49 o -11 5 4 1950.51 1727.61 199.64 o -9 5 4 215.15 158.97 24.87 o -7 5 4 11825.88 12062.03 1094.64 o -5 5 4 1567.16 1552.69 78.39 o 1 5 4 6094.08 5810.23 582.11 o 3 5 4 6491.04 7140.24 197.35 o 5 5 4 908.03 1044.65 65.65 o 7 5 4 5218.32 5347.01 550.87 o -10 6 4 1640.70 1582.75 101.08 o -8 6 4 453.23 456.59 32.94 o -6 6 4 1826.11 2054.52 101.42 o 4 6 4 4452.74 4461.98 146.21 o 6 6 4 338.59 347.12 21.11 o -9 7 4 385.06 327.57 71.14 o -7 7 4 712.54 754.68 66.10 o 5 7 4 151.14 182.96 63.01 o -7 1 5 854.65 840.99 50.51 o -5 1 5 481.09 529.17 32.19 o -3 1 5 655.93 750.90 84.19 o 1 1 5 79.06 93.52 36.58 o 3 1 5 16.58 40.11 19.62 o -8 2 5 6301.37 6186.60 184.33 o -6 2 5 1309.55 1515.83 76.90 o -4 2 5 1076.19 1046.27 64.89 o -2 2 5 6135.00 6953.93 494.67 o 0 2 5 995.90 1162.74 128.95 o 2 2 5 7556.17 7906.87 635.17 o -9 3 5 6865.94 6644.11 733.49 o -7 3 5 816.41 818.35 88.76 o -5 3 5 3914.06 4079.93 256.60 o -1 3 5 12303.08 13869.92 306.63 o 1 3 5 2130.72 2323.82 178.44 o 3 3 5 186.99 240.89 14.35 o 5 3 5 3736.02 3964.66 215.13 o -10 4 5 405.37 407.55 31.31 o -8 4 5 366.37 438.09 26.49 o -6 4 5 50.30 63.37 23.77 o -4 4 5 101.88 103.46 20.06 o -2 4 5 154.83 157.99 24.79 o 0 4 5 304.75 341.49 16.87 o 2 4 5 1142.53 957.80 68.75 o 4 4 5 1208.49 1292.57 90.77 o -9 5 5 146.30 153.33 30.70 o -5 5 5 234.86 267.92 17.24 o 1 5 5 7.52 15.00 22.04 o 3 5 5 133.08 148.66 17.58 o 5 5 5 202.16 208.56 29.30 o -10 6 5 187.85 147.58 17.24 o -8 6 5 59.85 71.95 29.15 o -6 6 5 400.84 407.52 105.93 o 2 6 5 16.59 54.28 22.83 o 4 6 5 185.30 160.08 29.94 o -9 7 5 1579.85 1538.40 381.82 o 3 7 5 1019.79 1194.99 177.78 o -6 0 6 2856.71 2832.21 227.05 o -4 0 6 9164.94 9772.82 234.20 o -2 0 6 1912.91 2074.65 103.97 o 0 0 6 2666.24 3153.85 132.58 o -7 1 6 2014.45 2149.80 114.93 o -5 1 6 93.20 141.25 17.96 o -3 1 6 2350.45 2317.41 117.28 o 1 1 6 489.18 482.39 52.44 o -8 2 6 304.69 294.92 24.63 o -2 2 6 166.80 212.43 21.91 o 2 2 6 326.95 435.33 50.65 o -7 3 6 337.35 330.62 78.33 o -5 3 6 241.38 268.94 16.09 o -1 3 6 629.31 711.84 89.28 o 1 3 6 240.67 282.23 18.71 o -6 4 6 991.43 1123.22 85.75 o 0 4 6 2157.40 2192.91 120.26 o 2 4 6 305.32 337.08 45.53 o -7 5 6 2718.22 2848.53 362.40 o 1 5 6 1767.92 1982.66 124.19 o -7 1 7 357.27 274.31 40.77 o -5 1 7 186.93 210.52 31.50 o -3 1 7 325.42 374.89 36.09 o -6 2 7 810.53 830.04 145.09 o -4 2 7 868.82 892.31 97.93 o -2 2 7 1869.62 1940.72 145.12 o 0 2 7 350.43 382.54 25.45 o -5 3 7 4783.28 5121.01 476.55 o -1 3 7 3063.35 3096.61 153.04 o