# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_caznp1 _shelx_title ' CaZnSi2O6 data collection i n DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 204.48 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7111 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 9.7738 _cell_length_b 8.9371 _cell_length_c 5.2335 _cell_angle_alpha 90.000 _cell_angle_beta 105.590 _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 2 0 0 5262.20 5676.67 269.56 o 4 0 0 6419.68 5778.02 142.28 o 6 0 0 18935.78 20406.70 458.17 o 8 0 0 14802.34 14667.83 374.95 o 10 0 0 7211.54 7520.56 273.29 o 12 0 0 337.04 291.12 82.93 o 1 1 0 3202.19 3347.10 96.74 o 3 1 0 17121.36 18235.76 589.45 o 5 1 0 485.20 622.57 102.46 o 7 1 0 6059.32 6382.67 419.25 o 9 1 0 641.74 641.80 50.54 o 11 1 0 2730.76 2778.86 168.89 o 0 2 0 2278.16 2121.54 83.75 o 2 2 0 1910.49 2074.94 149.58 o 8 2 0 85.84 124.42 47.61 o 10 2 0 80.07 158.55 69.41 o 12 2 0 136.98 194.93 65.33 o 3 3 0 2957.19 3214.34 104.11 o 5 3 0 1088.97 1093.89 67.07 o 7 3 0 171.40 194.45 36.34 o 9 3 0 747.32 779.79 53.70 o 11 3 0 213.07 152.23 48.38 o 0 4 0 2420.36 2137.73 92.39 o 2 4 0 611.08 548.46 70.73 o 4 4 0 10176.75 10375.96 446.12 o 8 4 0 204.40 231.49 76.59 o 10 4 0 4749.01 4739.25 480.59 o 12 4 0 36.16 53.04 89.80 o 1 5 0 23300.38 23055.55 781.80 o 3 5 0 13835.98 13696.87 382.51 o 5 5 0 1143.02 1171.71 88.77 o 7 5 0 23833.27 24976.54 618.27 o 9 5 0 1812.84 1802.77 130.88 o 11 5 0 4935.97 4908.61 377.13 o 0 6 0 21431.10 20755.09 680.54 o 4 6 0 2552.13 2615.37 258.69 o 6 6 0 672.53 687.93 50.87 o 8 6 0 2053.10 2114.35 124.54 o 10 6 0 3042.42 3020.38 224.02 o 1 7 0 437.25 382.11 46.66 o 5 7 0 936.09 835.56 70.59 o 7 7 0 1832.39 2020.76 212.19 o 9 7 0 123.18 119.53 87.44 o 2 8 0 933.59 1012.43 75.16 o 4 8 0 1953.63 1999.41 142.95 o 10 8 0 1141.39 1298.71 110.75 o 1 9 0 239.31 334.61 111.57 o 3 9 0 1428.04 1334.74 80.75 o 7 9 0 885.29 966.67 89.23 o 0 10 0 11180.20 11162.20 517.10 o 2 10 0 1374.31 1520.32 183.33 o 4 10 0 6695.05 7503.89 278.87 o 6 10 0 1988.07 1952.53 212.49 o 8 10 0 2013.44 2050.65 298.98 o 1 11 0 962.19 985.93 80.97 o 3 11 0 2072.23 1975.92 142.46 o 5 11 0 167.97 163.97 74.38 o -13 1 1 164.32 136.68 78.31 o -11 1 1 252.20 226.43 44.57 o -9 1 1 113.53 135.55 53.83 o -7 1 1 271.14 308.80 52.06 o -5 1 1 2082.16 2037.22 160.03 o -3 1 1 3075.74 3306.13 227.52 o 3 1 1 2239.82 2446.47 147.81 o 5 1 1 879.62 955.21 104.76 o 9 1 1 438.63 448.35 57.38 o 11 1 1 784.61 749.72 94.84 o -12 2 1 9026.76 9260.27 338.04 o -10 2 1 1092.24 949.57 102.94 o -8 2 1 5318.44 5134.40 300.46 o -6 2 1 8892.68 8389.75 595.33 o -4 2 1 14310.74 14261.24 389.63 o -2 2 1 41811.07 41921.70 1124.88 o 0 2 1 418.97 331.17 29.41 o 2 2 1 29697.82 28532.62 1603.67 o 4 2 1 5705.29 5867.56 492.75 o 6 2 1 14083.19 13786.81 382.39 o 8 2 1 5052.17 5294.36 204.51 o 10 2 1 576.41 420.12 110.33 o 12 2 1 4761.12 4822.21 349.05 o -13 3 1 1953.53 2112.99 111.67 o -11 3 1 2973.11 2920.68 182.70 o -9 3 1 12010.00 11700.05 500.01 o -7 3 1 79.96 114.39 31.89 o -5 3 1 25238.68 25421.56 690.99 o -3 3 1 22269.26 24196.96 595.28 o -1 3 1 22801.34 21684.37 779.53 o 1 3 1 1331.66 1071.18 109.83 o 3 3 1 8442.58 8724.45 281.31 o 5 3 1 38754.29 37414.86 950.68 o 7 3 1 210.67 177.64 37.15 o 9 3 1 5949.98 5962.57 246.13 o 11 3 1 1297.64 1158.13 127.42 o -12 4 1 1806.88 1994.38 110.00 o -10 4 1 214.86 242.30 68.28 o -6 4 1 257.12 276.45 34.46 o -4 4 1 421.10 406.13 28.16 o -2 4 1 2814.43 3021.53 344.16 o 0 4 1 3467.55 3360.76 232.23 o 2 4 1 3124.88 3248.63 287.76 o 4 4 1 184.95 182.00 27.40 o 6 4 1 1074.34 954.18 115.59 o 8 4 1 211.09 297.26 46.16 o 10 4 1 355.89 347.01 78.80 o -9 5 1 201.64 268.93 63.19 o -5 5 1 374.86 395.77 47.15 o -3 5 1 61.06 126.45 39.99 o -1 5 1 1725.27 1596.95 185.24 o 1 5 1 409.77 427.07 34.78 o 3 5 1 128.71 124.31 28.07 o 5 5 1 768.63 760.35 46.44 o 7 5 1 155.72 68.10 58.70 o 9 5 1 143.94 141.02 65.46 o 11 5 1 26.95 101.28 83.52 o -10 6 1 251.35 226.82 78.56 o -4 6 1 493.33 573.15 89.26 o -2 6 1 704.27 701.79 79.01 o 0 6 1 1210.45 1197.29 119.27 o 8 6 1 231.83 219.95 50.27 o -11 7 1 1141.50 1041.51 245.39 o -9 7 1 2794.99 2788.65 157.76 o -7 7 1 629.32 526.80 52.59 o -5 7 1 15444.53 15316.04 395.53 o -3 7 1 845.34 843.20 102.72 o -1 7 1 6508.66 6328.70 218.58 o 1 7 1 9250.40 9316.21 314.24 o 3 7 1 1618.70 1628.30 181.82 o 5 7 1 6401.20 6308.20 221.76 o 7 7 1 1530.94 1400.54 139.77 o 9 7 1 5479.88 5688.84 290.62 o -10 8 1 613.91 559.56 119.22 o -8 8 1 4306.07 4223.50 219.76 o -6 8 1 2639.33 2918.07 283.21 o -4 8 1 2927.59 2969.06 365.68 o -2 8 1 19101.06 18692.54 542.29 o 0 8 1 122.54 208.10 53.87 o 2 8 1 8258.31 7846.17 279.89 o 4 8 1 2760.25 2549.56 171.68 o 6 8 1 7903.83 7754.80 313.77 o 8 8 1 1521.48 1545.51 205.26 o -9 9 1 447.97 458.98 92.71 o -7 9 1 2070.59 2168.89 165.66 o -5 9 1 3743.05 3757.97 206.61 o -3 9 1 129.18 60.70 60.04 o -1 9 1 139.38 254.13 61.42 o 3 9 1 38.21 31.74 61.45 o 5 9 1 2442.46 2161.07 608.28 o 7 9 1 502.71 467.72 202.91 o -8 10 1 463.12 333.53 90.94 o -2 10 1 2412.77 2350.34 115.77 o 2 10 1 257.02 258.75 48.95 o 6 10 1 999.77 949.33 72.14 o -5 11 1 494.06 430.76 77.52 o 1 11 1 1065.47 853.48 88.32 o 3 11 1 133.91 180.60 78.07 o -4 12 1 1311.02 1021.13 225.81 o -2 12 1 2140.51 2331.17 150.38 o 0 12 1 239.08 230.09 78.22 o 2 12 1 3936.38 4222.86 260.18 o 7 1 2 6276.45 6440.67 533.65 o 9 1 2 60.55 118.27 75.42 o 6 2 2 984.50 1041.21 66.35 o 8 2 2 510.25 507.28 51.30 o 10 2 2 371.92 439.24 61.70 o -9 3 2 133.92 229.95 62.02 o -7 3 2 597.44 571.29 43.33 o 5 3 2 709.76 782.09 48.58 o 7 3 2 450.15 415.82 74.94 o 9 3 2 92.58 100.85 69.65 o -10 4 2 1861.00 1712.96 84.41 o -8 4 2 817.55 829.73 97.69 o -6 4 2 1888.81 2048.14 303.61 o -4 4 2 1205.67 1441.99 94.10 o -2 4 2 250.33 389.36 32.24 o 0 4 2 9866.13 9159.31 1536.75 o 2 4 2 147.07 136.01 36.64 o 4 4 2 5072.72 4544.08 304.49 o 6 4 2 552.76 527.74 54.79 o 10 4 2 699.36 685.48 151.36 o -11 5 2 4461.16 4252.75 251.96 o -9 5 2 2369.55 2557.34 186.22 o -7 5 2 18078.87 17237.52 606.13 o -5 5 2 2999.14 3500.76 773.45 o -3 5 2 23366.61 22393.09 869.21 o -1 5 2 3328.81 3337.62 151.78 o 1 5 2 15215.42 15567.54 1451.20 o 3 5 2 22952.02 22656.79 1376.95 o 5 5 2 1361.23 1871.02 104.83 o 7 5 2 8132.52 7879.62 281.95 o 9 5 2 1602.72 1637.95 221.26 o -10 6 2 782.37 827.51 62.64 o -8 6 2 705.68 763.29 99.08 o -6 6 2 7704.51 7473.59 298.23 o -4 6 2 1336.27 1532.31 172.72 o -2 6 2 1229.51 1474.69 91.85 o 0 6 2 18063.62 17611.32 644.41 o 2 6 2 673.49 657.39 58.34 o 4 6 2 2801.80 2868.92 158.92 o 8 6 2 1715.17 1872.85 112.09 o 10 6 2 1435.05 1416.79 94.41 o -11 7 2 28.85 164.51 76.79 o -7 7 2 913.75 817.48 55.27 o -5 7 2 293.53 254.43 65.24 o -3 7 2 924.46 941.61 46.25 o 3 7 2 1310.54 1161.73 333.03 o 5 7 2 475.27 439.20 72.05 o 7 7 2 94.64 88.56 70.29 o 9 7 2 52.98 170.41 92.08 o -10 8 2 458.63 471.20 61.71 o -8 8 2 610.35 469.74 210.47 o -4 8 2 365.16 368.26 94.42 o -2 8 2 1029.41 1031.40 52.25 o 0 8 2 698.62 700.41 48.48 o 4 8 2 884.80 891.42 72.39 o 6 8 2 666.93 693.61 93.67 o -7 9 2 1717.37 1540.77 196.12 o -3 9 2 728.03 700.81 88.84 o 1 9 2 710.07 636.52 82.26 o 3 9 2 517.59 449.39 104.44 o 7 9 2 889.47 978.68 102.95 o -8 10 2 1808.83 1845.64 166.90 o -6 10 2 2784.93 3010.07 242.17 o -4 10 2 5596.34 5382.83 265.40 o -2 10 2 1697.93 1785.74 126.80 o 0 10 2 7445.45 7370.39 324.59 o 2 10 2 1016.87 1108.69 72.50 o 4 10 2 8746.49 8287.99 398.22 o 6 10 2 967.80 1009.20 161.56 o -3 11 2 1742.97 1528.09 113.03 o 1 11 2 1713.00 1694.07 83.69 o 3 11 2 1931.68 1819.01 206.04 o -2 12 2 795.65 734.96 74.88 o 0 12 2 1391.26 1482.45 141.05 o