# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_caznp6 _shelx_title ' CaZnSi2O6 data collection i n DAC by Xcaliber-I at VT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 200.40 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7142 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 9.6418 _cell_length_b 8.7601 _cell_length_c 5.1572 _cell_angle_alpha 90.000 _cell_angle_beta 104.916 _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 5283.15 5761.50 306.73 o 4 0 0 6345.61 5716.34 549.43 o 6 0 0 18999.35 19888.74 420.84 o 8 0 0 14485.63 14284.71 308.54 o 10 0 0 7088.57 7343.57 668.03 o 1 1 0 3141.53 3270.49 182.26 o 3 1 0 16465.80 16565.92 457.33 o 5 1 0 395.13 519.81 62.22 o 7 1 0 5898.17 6207.23 185.70 o 9 1 0 538.90 566.96 103.71 o 11 1 0 2677.31 2874.97 206.96 o 0 2 0 2284.20 2125.31 62.61 o 2 2 0 1333.94 1357.74 65.48 o 6 2 0 40.12 20.92 37.87 o 1 3 0 35.13 14.31 11.84 o 3 3 0 3440.04 3799.03 122.09 o 5 3 0 1700.88 1641.06 110.37 o 7 3 0 162.76 256.45 31.96 o 9 3 0 855.60 915.19 58.42 o 11 3 0 331.51 360.77 69.38 o 0 4 0 3093.93 2671.53 143.20 o 2 4 0 529.23 595.32 79.98 o 4 4 0 9857.31 10400.19 286.40 o 6 4 0 18.46 90.87 43.27 o 10 4 0 4786.57 4643.42 306.56 o 1 5 0 21302.75 21464.23 690.88 o 3 5 0 14694.10 14553.73 621.38 o 5 5 0 1002.20 969.35 54.56 o 7 5 0 22405.92 23461.53 1237.73 o 9 5 0 1860.72 2094.87 123.93 o 11 5 0 4849.89 4662.07 337.52 o 0 6 0 20208.27 19789.59 559.43 o 2 6 0 32.80 93.31 43.25 o 4 6 0 2189.31 2197.81 130.74 o 6 6 0 734.97 654.64 94.66 o 8 6 0 1647.15 1760.11 100.88 o 10 6 0 2562.44 2757.62 463.62 o 1 7 0 750.41 768.57 72.54 o 5 7 0 495.35 504.80 114.54 o 7 7 0 2005.90 2127.00 197.49 o 0 8 0 102.84 170.39 52.84 o 2 8 0 1589.57 1662.70 100.17 o 4 8 0 2180.57 2234.57 156.71 o 6 8 0 229.12 238.99 46.75 o 8 8 0 286.22 334.02 62.45 o 1 9 0 375.47 359.50 131.15 o 3 9 0 1107.58 1100.64 122.03 o 5 9 0 66.01 187.30 62.96 o 7 9 0 1383.79 1530.53 291.39 o 0 10 0 10140.83 10206.44 317.29 o 2 10 0 1147.76 1236.48 94.95 o 4 10 0 6394.66 5671.41 2357.54 o 6 10 0 1557.42 1587.92 273.18 o -13 1 1 133.38 248.46 84.11 o -11 1 1 218.25 189.27 44.08 o -7 1 1 354.05 422.97 50.15 o -5 1 1 2216.14 2288.06 219.48 o -3 1 1 3035.68 3202.90 96.03 o 1 1 1 223.19 212.35 13.04 o 3 1 1 2328.39 2556.31 93.00 o 5 1 1 975.15 1014.03 47.90 o 9 1 1 354.81 413.98 47.94 o 11 1 1 775.98 716.67 63.72 o -12 2 1 9079.22 9269.34 326.44 o -10 2 1 966.34 1018.81 123.08 o -8 2 1 5414.50 5308.67 330.96 o -6 2 1 9256.03 9223.66 401.62 o -4 2 1 14167.83 14337.31 473.97 o -2 2 1 40159.66 40305.53 1040.35 o 0 2 1 526.71 458.56 33.61 o 2 2 1 30951.47 30000.87 978.33 o 4 2 1 5442.01 6222.13 348.07 o 6 2 1 13790.77 13872.75 373.31 o 8 2 1 5312.14 5314.14 205.57 o 10 2 1 586.50 566.38 86.30 o 12 2 1 4719.39 4695.10 270.02 o -13 3 1 1635.32 1578.55 99.97 o -11 3 1 2713.59 2701.89 404.36 o -9 3 1 12029.03 12599.39 361.72 o -7 3 1 76.80 36.54 42.27 o -5 3 1 23130.19 23650.90 977.97 o -3 3 1 21606.94 23366.71 562.65 o -1 3 1 22699.36 21677.94 702.96 o 1 3 1 1056.47 818.59 64.82 o 3 3 1 8088.96 7870.81 517.05 o 5 3 1 37886.13 37204.42 1344.34 o 7 3 1 165.03 288.58 61.11 o 9 3 1 5733.26 5992.48 314.57 o 11 3 1 1323.90 1325.53 134.64 o -12 4 1 1730.51 1892.18 111.41 o -8 4 1 11.70 64.39 55.61 o -6 4 1 294.15 337.83 32.86 o -4 4 1 562.21 542.96 27.92 o -2 4 1 2550.44 2633.19 291.29 o 0 4 1 3138.12 3386.35 313.68 o 2 4 1 3373.99 3332.59 225.40 o 4 4 1 106.50 95.29 53.89 o 6 4 1 918.17 992.28 97.05 o 8 4 1 225.89 211.27 65.97 o 10 4 1 267.87 228.43 103.83 o -7 5 1 511.70 495.78 41.36 o -5 5 1 507.35 562.20 74.65 o -3 5 1 14.99 91.31 35.75 o -1 5 1 2411.79 2207.57 114.56 o 1 5 1 711.13 634.16 61.37 o 5 5 1 1115.29 995.51 105.79 o 7 5 1 383.85 466.87 98.41 o 9 5 1 168.07 226.18 83.02 o -10 6 1 253.88 291.93 82.79 o -6 6 1 507.43 524.83 70.62 o -4 6 1 519.38 602.14 79.24 o -2 6 1 986.23 984.98 51.92 o 0 6 1 2075.64 1894.49 109.87 o 6 6 1 57.52 148.12 60.46 o 8 6 1 397.90 383.37 78.06 o -11 7 1 1248.15 1247.66 210.18 o -9 7 1 2572.63 2877.51 196.89 o -7 7 1 556.92 520.69 48.21 o -5 7 1 16352.09 16189.22 402.65 o -3 7 1 720.20 616.06 102.36 o -1 7 1 6258.46 6471.12 220.85 o 1 7 1 9266.79 8827.92 317.21 o 3 7 1 1601.98 1657.60 134.65 o 5 7 1 6547.06 6149.20 640.68 o 7 7 1 1414.95 1353.80 173.08 o 9 7 1 5639.61 5991.08 273.87 o -10 8 1 445.30 474.54 172.17 o -8 8 1 4003.41 3534.04 885.60 o -6 8 1 2210.50 2121.33 145.47 o -4 8 1 2307.27 2456.06 408.95 o -2 8 1 17199.81 17119.61 539.98 o 2 8 1 7291.54 7113.42 229.36 o 4 8 1 2144.04 2113.17 123.61 o 6 8 1 7242.27 7170.10 274.30 o 8 8 1 1353.54 1322.08 111.02 o -9 9 1 373.56 388.84 91.92 o -7 9 1 1551.72 1584.68 71.56 o -5 9 1 3482.23 3356.91 202.95 o -3 9 1 114.62 164.50 61.36 o -1 9 1 150.66 188.00 59.71 o 5 9 1 2057.01 1993.46 129.37 o 7 9 1 412.49 387.99 61.93 o -4 10 1 432.61 486.30 83.86 o -2 10 1 3126.29 3051.47 197.41 o 2 10 1 430.33 674.81 84.45 o 4 10 1 869.95 935.83 124.94 o 6 10 1 1344.35 1181.75 187.41 o -5 11 1 459.12 330.54 92.56 o 1 11 1 1285.48 1129.47 122.56 o 3 11 1 265.95 321.39 85.77 o -2 12 1 2464.94 2795.60 197.50 o 8 0 2 7754.22 7150.15 253.20 o 7 1 2 6289.01 6248.03 271.88 o 4 2 2 3118.38 2931.00 132.02 o 6 2 2 834.64 857.59 48.50 o 10 2 2 412.70 409.51 125.12 o -7 3 2 585.81 648.98 67.75 o 5 3 2 1097.58 1091.09 60.69 o 7 3 2 487.25 505.82 81.39 o -10 4 2 1932.90 1941.19 271.47 o -8 4 2 967.06 928.54 60.69 o -6 4 2 1762.84 1765.91 106.39 o -4 4 2 1050.62 1123.33 134.59 o -2 4 2 313.57 312.58 46.38 o 0 4 2 10177.41 10824.20 329.81 o 2 4 2 171.71 178.05 37.65 o 4 4 2 5293.13 5099.12 331.63 o 6 4 2 467.05 353.49 78.42 o 8 4 2 168.75 215.17 74.67 o 10 4 2 804.28 873.01 108.74 o -11 5 2 4367.99 4441.44 276.78 o -9 5 2 2234.45 2275.30 119.40 o -7 5 2 17372.75 16783.00 575.44 o -5 5 2 2728.42 2887.69 388.09 o -3 5 2 22645.45 20900.60 1284.54 o -1 5 2 3244.35 3065.36 126.19 o 1 5 2 14632.52 13850.67 382.09 o 3 5 2 21803.93 21140.36 642.72 o 5 5 2 1366.44 1559.47 153.75 o 7 5 2 8103.28 8251.77 513.96 o 9 5 2 1433.28 1571.71 90.57 o -10 6 2 811.18 871.88 93.52 o -8 6 2 529.24 717.83 123.68 o -6 6 2 6570.11 5467.28 1621.29 o -4 6 2 1275.03 1351.31 269.24 o -2 6 2 1080.37 1076.22 54.76 o 0 6 2 15871.24 15481.37 514.77 o 4 6 2 2590.51 2599.44 142.80 o 8 6 2 1530.38 1669.98 262.88 o -11 7 2 63.26 100.13 84.08 o -9 7 2 32.37 589.96 160.89 o -7 7 2 1168.52 1294.40 238.74 o -3 7 2 870.72 870.34 53.57 o -1 7 2 194.49 205.67 51.02 o 1 7 2 541.09 532.67 49.30 o 3 7 2 1335.12 1388.20 191.19 o 5 7 2 273.08 296.67 69.73 o 7 7 2 229.41 333.48 81.77 o -10 8 2 649.23 783.12 102.99 o -8 8 2 1008.47 899.85 65.09 o -6 8 2 353.69 214.77 99.78 o -4 8 2 650.52 659.75 48.74 o -2 8 2 1902.25 2013.24 101.90 o 0 8 2 737.53 802.73 118.63 o 2 8 2 412.70 379.14 49.40 o 4 8 2 1172.39 964.38 208.17 o 6 8 2 980.03 1021.58 83.78 o 8 8 2 152.31 161.97 89.77 o -7 9 2 1886.69 1633.71 109.68 o -3 9 2 822.59 826.46 56.71 o 1 9 2 840.02 860.01 87.44 o 3 9 2 708.07 731.85 117.70 o 7 9 2 938.88 995.47 112.25 o -6 10 2 2834.91 2538.95 321.08 o -4 10 2 4547.82 4420.24 229.88 o -2 10 2 1303.54 1447.26 78.63 o 0 10 2 7717.56 7515.20 283.57 o 2 10 2 752.01 559.69 100.13 o 4 10 2 7782.71 7805.19 352.52 o -3 11 2 1765.37 1762.48 94.28 o 1 11 2 1069.00 916.95 74.58 o 3 11 2 1749.99 1730.76 93.52 o 0 8 3 898.56 768.14 171.85 o 2 8 3 9118.30 8614.12 335.56 o -1 9 3 3523.81 3073.11 279.48 o -2 10 3 754.91 817.35 204.74 o 0 10 3 325.54 282.68 86.63 o 2 10 3 1271.44 1271.09 106.86 o -1 11 3 103.14 190.54 57.57 o