# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_caznp4 _shelx_title ' CaZnSi2O6 data collection i n DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 202.50 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7134 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 9.6914 _cell_length_b 8.8293 _cell_length_c 5.1862 _cell_angle_alpha 90.000 _cell_angle_beta 105.140 _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 4 0 0 6313.65 5587.93 131.32 o 6 0 0 18907.94 19905.73 849.21 o 8 0 0 14753.37 14691.47 337.32 o 10 0 0 7340.54 7464.65 247.66 o 12 0 0 345.66 207.26 97.62 o 1 1 0 3133.79 3322.24 101.64 o 3 1 0 16734.99 17173.13 754.77 o 5 1 0 384.59 435.41 63.96 o 7 1 0 5856.46 6283.18 183.18 o 9 1 0 554.80 587.70 67.30 o 11 1 0 2817.94 2863.47 198.04 o 0 2 0 2280.62 2237.15 150.60 o 2 2 0 1440.43 1562.72 87.58 o 6 2 0 58.59 114.20 41.20 o 8 2 0 27.07 48.06 47.43 o 12 2 0 200.85 250.94 90.97 o 3 3 0 3202.28 3519.38 122.67 o 5 3 0 1559.31 1567.19 98.69 o 7 3 0 180.22 180.59 83.60 o 9 3 0 791.25 861.20 132.07 o 11 3 0 316.95 222.91 100.33 o 0 4 0 2811.80 2475.01 194.73 o 2 4 0 539.48 612.63 44.67 o 4 4 0 10083.19 10365.27 470.80 o 8 4 0 182.90 203.57 41.01 o 10 4 0 4863.63 4988.92 250.12 o 1 5 0 22300.56 22159.63 798.28 o 3 5 0 14477.52 14266.74 745.42 o 5 5 0 1011.89 1061.54 59.48 o 7 5 0 23242.71 24161.05 1095.42 o 9 5 0 1955.25 1928.61 112.51 o 11 5 0 4881.45 4771.74 298.74 o 0 6 0 20523.11 17989.89 2256.30 o 4 6 0 2414.77 2425.73 144.71 o 6 6 0 732.29 747.50 108.98 o 8 6 0 1694.68 1800.44 174.98 o 10 6 0 2855.00 3001.69 198.55 o 1 7 0 647.06 614.78 54.10 o 3 7 0 88.91 111.03 54.71 o 5 7 0 673.48 680.36 85.02 o 7 7 0 1924.16 2122.35 169.83 o 0 8 0 54.81 91.83 48.00 o 2 8 0 1393.08 1342.02 101.42 o 4 8 0 2083.13 2145.32 143.91 o 6 8 0 138.82 179.29 46.16 o 10 8 0 1192.02 1285.19 80.82 o 1 9 0 292.61 336.51 44.69 o 3 9 0 1291.52 1265.34 71.37 o 7 9 0 1165.03 1275.13 85.86 o 0 10 0 10929.63 10901.45 380.08 o 2 10 0 1261.45 1272.35 155.13 o 4 10 0 6516.65 6951.41 280.16 o 6 10 0 1795.60 1811.83 285.41 o -13 1 1 137.07 285.67 87.76 o -11 1 1 222.14 181.20 45.29 o -9 1 1 90.00 93.04 63.05 o -5 1 1 2199.74 2330.37 241.88 o -3 1 1 3034.78 3155.67 171.68 o 3 1 1 2446.52 2384.84 140.26 o 5 1 1 1001.40 4127.54 4506.80 o 9 1 1 346.90 335.61 49.15 o 11 1 1 777.59 701.21 136.17 o -12 2 1 9181.33 9123.21 587.21 o -10 2 1 994.31 951.89 84.22 o -8 2 1 5423.41 5354.83 226.39 o -6 2 1 9289.86 9341.53 346.61 o -4 2 1 14098.81 14772.44 1446.15 o -2 2 1 41008.02 41292.89 1124.15 o 0 2 1 473.21 410.03 47.98 o 2 2 1 30327.34 30709.41 1581.44 o 4 2 1 5656.29 5506.63 607.60 o 6 2 1 13824.48 13695.19 348.07 o 8 2 1 5373.39 5478.09 224.95 o 10 2 1 578.34 543.33 69.76 o 12 2 1 4810.52 4316.48 270.45 o -13 3 1 1809.61 1900.60 119.52 o -11 3 1 2832.38 2619.90 223.39 o -9 3 1 12082.85 11929.69 577.19 o -7 3 1 73.81 99.44 28.40 o -5 3 1 24185.44 23359.53 2194.93 o -3 3 1 22047.23 23581.70 569.81 o -1 3 1 22330.23 21739.72 706.98 o 1 3 1 1275.69 929.74 176.83 o 3 3 1 8188.77 8143.75 307.69 o 5 3 1 38154.46 37372.02 975.10 o 7 3 1 207.54 227.56 37.40 o 9 3 1 5947.28 5997.39 314.50 o 11 3 1 1315.00 1155.73 91.63 o -12 4 1 1756.37 1930.05 98.01 o -10 4 1 220.60 225.57 76.15 o -8 4 1 10.78 95.55 51.36 o -6 4 1 300.46 325.98 30.91 o -4 4 1 488.57 434.83 29.10 o -2 4 1 2662.54 2778.05 119.06 o 0 4 1 3254.36 3297.06 195.67 o 2 4 1 3179.31 2930.52 292.66 o 4 4 1 113.98 134.70 38.99 o 6 4 1 935.92 952.66 62.50 o 10 4 1 306.04 239.19 79.36 o -9 5 1 277.20 367.36 67.91 o -7 5 1 371.89 351.55 55.86 o -5 5 1 451.78 456.31 69.47 o -1 5 1 2091.75 2092.24 100.54 o 1 5 1 570.66 512.14 39.23 o 5 5 1 997.01 1020.58 48.35 o 7 5 1 322.44 353.78 136.28 o -10 6 1 254.08 224.76 76.93 o -6 6 1 407.41 466.20 42.45 o -4 6 1 520.46 499.41 35.63 o -2 6 1 873.12 896.30 43.43 o 0 6 1 1773.80 1643.55 95.64 o 8 6 1 315.67 270.38 46.79 o 10 6 1 326.16 208.13 90.78 o -11 7 1 1216.44 1151.38 87.64 o -9 7 1 2677.77 2443.77 272.88 o -7 7 1 601.98 620.02 48.70 o -5 7 1 16160.75 16127.06 396.38 o -3 7 1 767.89 642.00 75.79 o -1 7 1 6417.43 6216.64 210.65 o 1 7 1 9308.48 8886.44 241.63 o 3 7 1 1578.77 1659.52 153.00 o 5 7 1 6738.40 6525.43 453.13 o 7 7 1 1427.11 1233.48 265.65 o 9 7 1 5629.99 5551.28 678.65 o -10 8 1 556.53 443.90 116.97 o -8 8 1 4140.13 3569.21 407.56 o -6 8 1 2415.40 2227.59 137.46 o -4 8 1 2623.19 2646.81 130.16 o -2 8 1 18163.47 17844.09 501.51 o 2 8 1 7707.21 7514.67 459.69 o 4 8 1 2428.74 2213.41 217.01 o 6 8 1 7630.09 7432.87 447.25 o 8 8 1 1526.11 1574.52 155.37 o -9 9 1 360.82 235.40 61.35 o -7 9 1 1659.62 1444.05 98.59 o -5 9 1 3567.18 3614.91 202.66 o -3 9 1 116.80 134.42 58.79 o 1 9 1 16.15 95.53 62.10 o 3 9 1 56.65 145.64 72.25 o 5 9 1 2150.68 1997.22 118.77 o -8 10 1 619.99 495.24 226.82 o -4 10 1 301.14 247.94 85.61 o -2 10 1 2827.23 3008.26 261.39 o 2 10 1 325.14 417.45 137.30 o 4 10 1 632.12 615.62 176.89 o 6 10 1 1241.22 1124.52 85.20 o -5 11 1 478.80 385.69 86.94 o -1 11 1 39.66 168.01 77.60 o 1 11 1 1195.63 1275.20 145.33 o -2 12 1 2387.98 2556.58 151.25 o 2 12 1 4088.44 4217.74 501.73 o -11 1 2 282.17 362.42 47.25 o -12 2 2 740.70 719.70 91.68 o -10 2 2 1161.28 1254.58 63.02 o -8 2 2 198.69 159.15 51.63 o -6 2 2 1164.73 1151.25 80.85 o -13 3 2 357.76 162.11 91.00 o -11 3 2 8.10 237.75 65.94 o -9 3 2 297.48 295.56 71.42 o -7 3 2 601.73 683.76 43.16 o -5 3 2 706.72 813.75 36.31 o 5 3 2 921.21 1014.70 79.79 o 7 3 2 488.22 536.61 72.17 o -10 4 2 1891.64 2097.55 167.38 o -8 4 2 988.18 974.49 55.44 o -6 4 2 1733.24 1830.16 160.80 o -4 4 2 1123.52 1099.85 60.60 o -2 4 2 264.50 349.73 103.94 o 0 4 2 10097.38 10480.72 908.49 o 2 4 2 144.26 165.60 36.95 o 4 4 2 5142.58 5019.12 211.65 o 6 4 2 479.04 266.33 85.74 o 8 4 2 165.36 62.24 68.92 o -11 5 2 4635.68 4891.19 484.06 o -9 5 2 2264.01 2337.70 216.46 o -7 5 2 17772.23 16148.99 2321.62 o -5 5 2 2943.61 3194.28 147.56 o -3 5 2 22928.05 22543.23 868.92 o -1 5 2 3358.61 3196.91 130.94 o 1 5 2 14646.16 15145.52 399.29 o 3 5 2 22859.15 20764.92 1106.57 o 5 5 2 1382.85 1689.55 211.86 o 7 5 2 8162.17 8322.03 274.32 o 9 5 2 1519.39 1757.99 80.32 o -10 6 2 816.59 925.85 66.82 o -8 6 2 687.79 598.42 154.61 o -6 6 2 6847.22 6612.41 550.52 o -4 6 2 1277.06 1425.27 86.09 o -2 6 2 1110.79 1182.53 61.04 o 0 6 2 17023.61 16035.69 740.75 o 2 6 2 604.42 673.37 53.05 o 4 6 2 2575.73 2614.12 151.68 o 8 6 2 1555.52 1561.12 82.56 o -9 7 2 46.52 82.15 71.43 o -7 7 2 1023.03 1058.30 172.03 o -3 7 2 846.52 884.62 189.13 o -1 7 2 301.58 349.03 60.49 o 1 7 2 352.84 229.81 54.64 o 3 7 2 1378.66 1242.34 134.45 o 5 7 2 342.49 327.44 68.54 o 7 7 2 143.51 158.51 83.83 o -10 8 2 539.12 589.73 105.33 o -8 8 2 919.91 713.25 249.21 o -4 8 2 508.34 452.66 46.76 o -2 8 2 1560.84 1580.45 91.51 o 0 8 2 721.26 649.83 64.79 o 2 8 2 330.05 453.59 68.96 o 4 8 2 1021.20 1030.94 88.27 o 6 8 2 848.60 878.12 156.75 o -7 9 2 1899.63 1774.48 248.47 o -3 9 2 782.03 682.53 86.19 o 1 9 2 764.03 711.81 81.50 o 7 9 2 977.88 1187.31 74.39 o -6 10 2 2868.68 2391.91 586.96 o -4 10 2 5198.24 5386.60 352.14 o -2 10 2 1422.27 1247.18 151.03 o 0 10 2 7729.63 7608.03 285.59 o 2 10 2 925.96 959.53 102.19 o 4 10 2 8334.93 8725.99 322.33 o -3 11 2 1710.16 1671.83 194.10 o -1 11 2 46.79 128.83 82.51 o 1 11 2 1298.37 1257.48 78.98 o 3 11 2 1871.15 1778.60 98.01 o -4 8 3 2622.10 2828.51 230.71 o -1 9 3 3471.59 2824.61 207.61 o -2 10 3 633.23 681.02 62.09 o 1 11 3 198.81 452.06 96.11 o