# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_camnp5 _shelx_title ' CaMnSi2O6 data collection in DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.52 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7123 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 9.7895 _cell_length_b 8.9603 _cell_length_c 5.1886 _cell_angle_alpha 90.000 _cell_angle_beta 104.145 _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 1215.97 1188.68 32.09 o 3 1 0 12611.07 12216.72 584.42 o 5 1 0 1232.10 1141.18 221.82 o 2 2 0 2595.29 2794.51 131.27 o 4 2 0 28.09 74.23 10.30 o 6 2 0 40.11 36.08 9.99 o 1 3 0 110.34 108.91 24.68 o 3 3 0 3559.06 3808.55 89.06 o 5 3 0 1715.13 1722.69 63.59 o 7 3 0 61.54 50.75 7.85 o 2 4 0 90.00 125.09 14.54 o 4 4 0 6975.63 6872.71 154.53 o 6 4 0 34.59 56.64 12.91 o 3 5 0 9725.18 10191.33 1167.04 o 5 5 0 273.18 267.61 28.74 o 7 5 0 20168.88 19184.32 1099.89 o 9 5 0 1022.83 1012.50 92.71 o 4 6 0 908.59 929.27 100.57 o 6 6 0 291.96 289.88 16.69 o 8 6 0 836.11 869.56 63.48 o 10 6 0 1806.12 1818.77 208.08 o 5 7 0 818.63 758.37 71.45 o 7 7 0 1189.56 1189.23 132.98 o 9 7 0 172.05 123.94 30.28 o 11 7 0 29.86 42.58 13.36 o 6 8 0 252.82 282.66 36.88 o 10 8 0 863.14 906.14 166.06 o 7 9 0 956.86 938.10 81.58 o -5 1 1 1021.38 932.33 165.38 o -3 1 1 4087.29 4165.38 94.88 o -1 1 1 152.90 112.17 6.00 o 1 1 1 40.27 28.58 3.89 o 3 1 1 2906.02 2441.97 561.81 o -6 2 1 5560.76 5079.28 312.05 o -4 2 1 10626.48 10841.56 526.19 o -2 2 1 34365.77 34153.63 1284.50 o 0 2 1 14.98 26.21 2.76 o 2 2 1 25263.11 24839.92 431.86 o 4 2 1 4508.74 4334.06 320.90 o 6 2 1 8972.09 8059.37 773.97 o -9 3 1 9311.94 8498.16 814.73 o -7 3 1 553.14 547.24 38.53 o -5 3 1 17614.90 17100.30 533.33 o -3 3 1 16361.22 17754.21 322.79 o 3 3 1 4735.73 4637.72 241.42 o 5 3 1 33821.16 33729.57 979.79 o -10 4 1 479.18 436.20 31.77 o -6 4 1 37.69 23.64 10.87 o -4 4 1 16.71 9.20 7.88 o -2 4 1 1004.92 994.58 175.48 o 2 4 1 2490.34 2520.16 224.90 o 4 4 1 660.61 673.13 38.12 o 6 4 1 161.24 214.84 18.29 o -9 5 1 384.91 380.88 16.77 o -7 5 1 365.72 370.24 44.46 o -5 5 1 239.87 220.30 9.98 o -3 5 1 33.40 60.40 13.62 o 3 5 1 35.77 28.75 10.87 o 5 5 1 758.47 690.31 45.33 o 7 5 1 90.86 79.77 17.65 o 9 5 1 208.92 215.04 13.51 o -10 6 1 374.42 291.93 60.76 o -6 6 1 544.12 541.28 33.81 o -4 6 1 791.27 865.27 268.57 o 4 6 1 158.59 151.84 12.57 o 8 6 1 394.54 374.42 26.46 o 10 6 1 417.91 338.50 20.53 o -11 7 1 1059.47 1107.57 360.57 o -9 7 1 2131.80 2160.48 124.59 o -7 7 1 174.81 185.34 12.29 o -5 7 1 13202.78 14412.36 2487.01 o 5 7 1 5218.79 4966.90 1073.72 o 7 7 1 678.43 736.96 59.87 o 9 7 1 4440.04 4294.88 160.40 o -10 8 1 296.13 270.80 39.28 o -8 8 1 2971.84 2908.53 289.47 o -6 8 1 930.40 1126.62 253.65 o 6 8 1 4641.13 5048.13 442.60 o 8 8 1 673.05 675.69 39.29 o -9 9 1 204.33 245.74 28.68 o 7 9 1 822.39 868.23 155.46 o -4 0 2 24322.96 23708.41 730.79 o -2 0 2 17.35 36.22 3.49 o 0 0 2 40609.66 41077.85 2549.88 o 2 0 2 17862.24 17843.65 347.12 o -5 1 2 217.01 201.03 9.50 o -3 1 2 629.97 425.94 40.26 o -1 1 2 1198.60 1316.72 85.44 o 1 1 2 7568.31 8065.65 681.66 o 3 1 2 2027.56 1793.99 113.39 o -8 2 2 418.24 421.49 35.26 o -6 2 2 1722.59 1619.57 102.06 o -4 2 2 786.78 792.83 39.96 o -2 2 2 46.11 40.21 4.32 o 0 2 2 1363.70 1852.84 177.65 o 2 2 2 1280.48 1275.18 54.92 o 4 2 2 1716.49 1589.36 164.95 o 6 2 2 797.58 730.34 88.68 o -9 3 2 296.85 257.50 35.06 o -7 3 2 717.57 705.41 54.73 o -5 3 2 972.19 995.08 59.43 o -3 3 2 8.24 68.53 24.53 o -1 3 2 3700.63 3799.14 83.21 o 1 3 2 1518.72 1727.99 122.23 o 5 3 2 1204.10 1073.32 60.66 o 7 3 2 588.87 554.52 29.20 o -10 4 2 1205.20 1197.90 71.41 o -8 4 2 393.84 383.16 42.96 o -6 4 2 1083.58 1038.36 52.43 o -4 4 2 553.15 538.16 36.20 o 0 4 2 8795.64 9046.02 339.56 o 2 4 2 520.71 533.17 37.66 o 4 4 2 2826.02 2597.04 93.77 o 6 4 2 405.42 362.40 29.36 o -11 5 2 3046.71 2622.48 122.95 o -9 5 2 998.37 955.23 70.55 o -7 5 2 14672.25 14413.02 332.18 o -5 5 2 1653.29 1618.92 211.57 o -3 5 2 15920.42 17434.18 3335.59 o 1 5 2 11433.14 11957.93 991.76 o 3 5 2 18006.14 18095.40 1182.36 o 5 5 2 183.24 187.85 12.85 o 7 5 2 7241.14 6748.24 176.63 o 9 5 2 1265.77 1207.47 81.32 o -12 6 2 166.20 195.58 19.28 o -10 6 2 410.01 455.24 30.11 o -8 6 2 112.67 117.87 22.01 o -6 6 2 4211.37 4561.93 142.59 o -4 6 2 664.33 850.56 139.71 o 4 6 2 1192.76 1064.53 114.85 o 6 6 2 18.18 37.76 9.37 o 8 6 2 704.81 655.94 40.16 o -9 7 2 109.77 92.68 23.52 o -7 7 2 610.23 671.04 42.39 o -5 7 2 434.62 447.36 35.08 o 3 7 2 764.53 743.48 119.67 o 5 7 2 535.43 497.80 27.60 o 7 7 2 180.49 209.47 14.55 o 9 7 2 78.11 67.87 14.71 o -10 8 2 687.70 734.50 177.59 o -8 8 2 624.55 593.38 117.56 o 4 8 2 1050.79 1057.11 78.92 o 6 8 2 989.06 958.54 102.05 o 8 8 2 143.71 124.79 24.98 o 7 9 2 614.89 751.50 118.91 o -7 1 3 1342.24 1194.59 122.02 o -5 1 3 1684.14 1572.02 68.51 o -3 1 3 2086.33 2146.89 106.05 o -1 1 3 7.52 16.92 5.08 o 1 1 3 49.52 36.54 8.92 o 3 1 3 352.99 433.31 17.88 o -8 2 3 7987.39 7749.68 209.56 o -6 2 3 1089.92 993.96 78.95 o -4 2 3 2837.26 2763.40 182.45 o -2 2 3 25676.49 26828.08 1114.69 o 0 2 3 921.32 919.09 80.89 o 2 2 3 9296.25 9588.23 366.49 o 4 2 3 608.53 671.22 41.21 o -9 3 3 9049.30 8823.50 227.87 o -5 3 3 9090.85 9275.43 192.26 o -3 3 3 2230.18 2393.03 186.90 o -1 3 3 20335.23 20212.93 585.90 o 1 3 3 2498.90 2655.00 96.42 o 3 3 3 261.73 296.97 12.65 o 5 3 3 11332.79 11358.76 940.95 o -10 4 3 221.26 182.54 23.19 o -8 4 3 694.38 710.66 34.04 o -6 4 3 667.82 636.40 67.14 o -4 4 3 304.82 289.33 80.16 o 0 4 3 1415.74 1525.39 82.63 o 2 4 3 244.81 221.91 32.78 o 4 4 3 555.30 516.49 33.24 o 6 4 3 573.04 497.73 37.70 o -11 5 3 222.15 217.82 16.46 o -5 5 3 2581.06 2570.67 317.04 o 1 5 3 1568.99 1673.39 88.18 o 3 5 3 247.94 241.61 23.18 o 7 5 3 39.89 41.30 22.38 o -10 6 3 406.03 371.61 35.48 o -8 6 3 150.26 112.69 20.42 o -6 6 3 81.81 40.68 24.21 o 2 6 3 137.21 187.93 15.06 o 4 6 3 1266.84 1171.48 78.40 o -11 7 3 964.85 913.68 106.97 o -9 7 3 3978.89 4236.34 194.79 o -7 7 3 120.85 105.17 21.33 o 3 7 3 860.43 1012.99 64.07 o 5 7 3 5009.51 4920.27 542.12 o 7 7 3 166.47 186.07 67.27 o -10 8 3 250.05 246.28 21.02 o -8 8 3 2589.14 2854.74 530.14 o 6 8 3 3289.92 3297.30 239.61 o -6 0 4 15084.43 14389.43 334.09 o -4 0 4 10888.92 10890.06 249.24 o -2 0 4 391.39 403.70 21.02 o 0 0 4 16316.90 17394.42 1292.04 o 2 0 4 1960.22 1912.02 132.83 o -7 1 4 1901.56 1898.98 84.76 o -5 1 4 49.08 70.24 10.25 o -3 1 4 7539.13 7249.31 217.59 o -1 1 4 1144.32 1013.16 66.24 o 1 1 4 767.01 752.85 82.88 o 3 1 4 4639.30 4489.57 132.68 o -4 2 4 1034.45 1014.95 147.70 o -2 2 4 121.14 151.38 20.35 o 0 2 4 1138.63 1000.40 164.68 o 2 2 4 2417.14 2430.41 350.98 o -9 3 4 596.54 575.48 32.32 o -5 3 4 984.42 970.11 73.84 o -3 3 4 653.59 583.50 47.91 o -1 3 4 197.17 285.60 56.98 o 1 3 4 188.96 196.77 10.54 o 3 3 4 734.51 743.77 48.39 o 5 3 4 262.54 351.25 26.94 o -10 4 4 1808.33 1834.69 145.65 o -6 4 4 517.84 528.22 44.89 o -4 4 4 1510.08 1624.02 194.76 o 0 4 4 1581.83 1480.27 80.61 o 2 4 4 103.55 141.87 10.80 o 4 4 4 2980.95 2994.96 327.73 o -11 5 4 1757.66 1361.96 135.19 o -9 5 4 351.06 327.54 38.43 o -7 5 4 11038.88 11990.22 887.93 o -5 5 4 1209.85 1211.25 71.35 o 1 5 4 5729.35 6002.25 154.78 o 3 5 4 6093.80 6459.72 630.62 o 5 5 4 1048.96 1038.18 90.46 o 7 5 4 5118.39 5320.39 183.20 o -10 6 4 1526.03 1548.96 112.87 o -8 6 4 653.76 722.93 53.96 o -6 6 4 1757.22 1966.97 273.15 o 4 6 4 3992.11 4220.83 303.60 o 6 6 4 400.57 419.48 26.03 o -9 7 4 200.29 167.75 15.03 o -7 7 4 674.56 762.06 273.27 o 5 7 4 69.87 140.58 24.21 o 4 8 4 429.44 499.11 56.95 o -7 1 5 945.52 915.01 55.15 o -5 1 5 414.70 454.11 28.42 o -3 1 5 625.61 655.39 39.07 o 1 1 5 142.55 179.53 15.41 o -8 2 5 6414.86 6409.31 189.59 o -6 2 5 1304.37 1161.06 115.29 o -4 2 5 1198.45 1091.68 105.67 o -2 2 5 5621.01 5943.14 251.51 o 0 2 5 1095.97 1264.44 180.92 o 2 2 5 7733.52 8159.33 611.21 o -9 3 5 6101.58 6039.28 229.82 o -7 3 5 823.55 784.22 62.00 o -5 3 5 3880.18 4127.89 297.73 o -1 3 5 11824.53 12145.33 628.66 o 1 3 5 1845.81 1990.33 179.86 o 3 3 5 269.03 319.30 20.10 o -10 4 5 501.51 507.14 80.55 o -8 4 5 399.19 417.83 34.84 o -4 4 5 107.10 102.40 21.57 o -2 4 5 91.15 68.62 11.76 o 0 4 5 199.94 215.54 23.76 o 2 4 5 1048.69 936.14 76.76 o 4 4 5 1298.57 1399.25 84.33 o -9 5 5 256.69 235.65 67.32 o -5 5 5 294.54 344.15 20.17 o -1 5 5 128.96 96.20 17.93 o 3 5 5 307.68 317.47 44.98 o 5 5 5 281.34 287.25 20.45 o -6 6 5 588.99 684.40 125.54 o 0 6 5 522.93 604.49 71.08 o 4 6 5 233.12 221.54 29.41 o 3 7 5 1046.75 1110.00 85.74 o -6 0 6 3170.79 3243.83 266.55 o -4 0 6 8502.68 8936.02 984.27 o -2 0 6 1916.47 2079.43 157.23 o 0 0 6 2734.65 3166.77 233.11 o -7 1 6 1764.14 1786.76 194.89 o -5 1 6 189.06 206.77 29.91 o -3 1 6 2533.37 2601.98 219.98 o 1 1 6 409.79 419.72 37.35 o -8 2 6 402.52 430.99 22.52 o -2 2 6 249.77 290.67 33.81 o 2 2 6 209.70 272.39 28.32 o -9 3 6 221.71 199.92 22.45 o -7 3 6 389.89 417.24 23.98 o -5 3 6 215.75 231.77 17.13 o -1 3 6 853.24 1031.09 74.64 o 1 3 6 207.71 221.15 58.80 o -6 4 6 972.82 1033.84 69.65 o 0 4 6 2035.36 2146.45 123.61 o 2 4 6 346.05 360.92 85.90 o -7 5 6 2673.80 2640.96 317.05 o -1 5 6 193.62 272.60 30.05 o 1 5 6 2131.06 1986.33 133.67 o -5 1 7 129.95 156.42 20.26 o -3 1 7 365.39 390.88 65.78 o -6 2 7 671.24 654.63 99.39 o -4 2 7 1125.71 1227.68 92.09 o -2 2 7 1742.92 2095.86 185.43 o -5 3 7 4716.19 5224.49 624.96 o -3 3 7 217.38 233.48 29.82 o