# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' PbFI corrected for absorption' _shelx_refln_list_code 4 _shelx_F_calc_maximum 204.90 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7226 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, z' _cell_length_a 4.2374 _cell_length_b 4.2374 _cell_length_c 8.7997 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 41984.52 46287.38 1593.68 o 0 2 0 41529.04 42623.24 657.00 o 2 2 0 27401.54 30562.68 771.65 o 1 3 0 18992.29 18436.38 665.75 o 3 3 0 10508.62 11645.62 231.00 o 0 4 0 14179.10 14395.05 329.10 o 2 4 0 10662.19 11698.25 234.83 o 4 4 0 5005.62 5320.29 78.89 o 1 5 0 6264.10 6548.95 337.09 o 3 5 0 3907.54 4028.09 55.19 o 0 1 1 1954.75 1968.72 65.15 o 1 1 1 160.10 170.70 11.19 o 0 2 1 1097.27 1157.97 36.30 o 1 2 1 1338.89 1554.86 24.17 o 2 2 1 682.27 723.08 21.04 o 0 3 1 934.24 994.41 23.65 o 1 3 1 130.52 142.81 17.33 o 2 3 1 672.93 739.09 12.37 o 3 3 1 85.73 139.94 14.28 o 0 4 1 318.29 339.76 26.68 o 1 4 1 500.38 517.87 19.47 o 2 4 1 232.19 261.58 12.01 o 3 4 1 292.64 300.94 11.84 o 4 4 1 101.05 132.75 17.78 o 0 5 1 292.64 294.32 18.50 o 1 5 1 55.23 61.78 18.61 o 2 5 1 226.52 201.52 12.87 o 3 5 1 34.80 36.00 13.29 o 0 0 2 8893.94 6215.79 1831.71 o 0 1 2 37009.20 34809.79 1993.62 o 1 1 2 11430.55 12671.58 760.24 o 0 2 2 5483.92 5603.17 191.30 o 1 2 2 23087.29 24574.32 433.63 o 2 2 2 3898.70 4330.56 89.90 o 0 3 2 16063.47 15448.18 585.55 o 1 3 2 4930.57 5188.94 119.04 o 2 3 2 11678.99 12754.12 164.39 o 3 3 2 2637.87 2848.11 49.72 o 0 4 2 2177.82 2048.46 78.81 o 1 4 2 8730.15 8770.97 149.15 o 2 4 2 1673.06 1770.85 29.48 o 3 4 2 5159.94 5442.10 47.55 o 4 4 2 812.25 786.71 22.75 o 0 5 2 5159.94 4873.82 156.08 o 1 5 2 1549.02 1575.29 39.60 o 2 5 2 4047.25 4191.58 110.25 o 0 0 3 1198.21 864.36 233.33 o 0 1 3 1.16 6.19 11.31 o 1 1 3 2826.00 2826.17 167.29 o 0 2 3 951.50 946.26 80.60 o 1 2 3 0.90 9.35 9.13 o 2 2 3 721.76 751.75 30.36 o 0 3 3 0.67 9.42 14.36 o 1 3 3 1252.71 1232.44 34.40 o 2 3 3 0.51 1.94 7.38 o 3 3 3 663.76 645.14 22.91 o 0 4 3 426.10 383.55 35.32 o 1 4 3 0.40 -1.85 9.69 o 2 4 3 332.94 344.93 14.08 o 3 4 3 0.25 6.29 11.09 o 4 4 3 160.16 169.86 18.48 o 0 5 3 0.25 18.07 29.46 o 1 5 3 383.82 362.83 14.81 o 2 5 3 0.20 9.22 15.79 o 0 0 4 8958.85 7635.79 1586.56 o 0 1 4 21099.16 18527.40 679.31 o 1 1 4 10754.35 9245.72 395.08 o 0 2 4 6172.54 5683.52 136.32 o 1 2 4 14375.08 13562.92 360.84 o 2 2 4 4495.98 4535.95 219.82 o 0 3 4 10338.26 9596.25 246.41 o 1 3 4 5202.56 5002.25 90.64 o 2 3 4 7670.47 8097.40 261.15 o 3 3 4 2905.82 3015.70 77.50 o 0 4 4 2566.88 2368.86 92.20 o 1 4 4 5818.56 5525.69 84.47 o 2 4 4 1987.08 2011.68 50.41 o 3 4 4 3508.61 3574.06 72.38 o 0 5 4 3508.61 3205.87 171.65 o 1 5 4 1748.25 1669.73 30.39 o 2 5 4 2771.34 2700.83 61.64 o 0 0 5 639.29 628.88 110.22 o 0 1 5 937.42 899.29 63.30 o 1 1 5 82.16 76.34 11.14 o 0 2 5 405.21 428.96 30.34 o 1 2 5 662.57 638.14 31.55 o 2 2 5 274.11 283.38 28.98 o 0 3 5 484.25 480.89 22.64 o 1 3 5 57.18 44.22 12.25 o 2 3 5 364.15 333.48 15.41 o 3 3 5 37.63 14.81 17.48 o 0 4 5 143.27 144.58 21.88 o 1 4 5 278.72 262.26 13.56 o 2 4 5 107.69 90.37 12.42 o 3 4 5 166.86 163.88 13.78 o 0 5 5 166.86 113.84 22.29 o 1 5 5 24.05 6.98 19.43 o 0 0 6 20930.20 19052.21 3132.33 o 0 1 6 243.85 214.60 19.35 o 1 1 6 14647.60 11932.46 1170.92 o 0 2 6 14842.62 13031.08 335.89 o 1 2 6 176.53 157.92 11.86 o 2 2 6 10908.47 11376.17 1088.56 o 0 3 6 131.58 133.55 17.81 o 1 3 6 8136.40 7806.32 268.64 o 2 3 6 100.16 103.22 11.73 o 3 3 6 4861.50 4791.33 361.19 o 0 4 6 6311.37 5454.40 334.81 o 1 4 6 77.50 71.37 11.57 o 2 4 6 4916.82 4520.18 112.58 o 3 4 6 48.12 70.76 13.89 o 0 5 6 48.12 36.59 20.00 o 1 5 6 3037.94 2921.90 67.22 o 0 0 7 326.73 301.67 45.27 o 0 1 7 404.51 402.16 41.33 o 1 1 7 78.52 86.66 21.96 o 0 2 7 227.20 182.07 16.90 o 1 2 7 299.17 297.22 24.54 o 2 2 7 164.89 134.68 20.15 o 0 3 7 226.70 204.96 19.97 o 1 3 7 51.62 35.53 10.62 o 2 3 7 174.20 166.00 16.59 o 3 3 7 33.30 46.85 18.75 o 0 4 7 93.19 118.55 17.93 o 1 4 7 134.76 123.59 13.86 o 2 4 7 71.21 52.38 26.75 o 0 0 8 986.67 1042.65 105.13 o 0 1 8 7815.92 7021.15 299.50 o 1 1 8 1302.71 1364.16 76.65 o 0 2 8 754.56 712.91 53.28 o 1 2 8 5904.35 4939.97 399.91 o 2 2 8 584.88 536.59 55.73 o 0 3 8 4540.60 3730.28 183.62 o 1 3 8 747.66 677.81 28.92 o 2 3 8 3540.80 3411.32 199.65 o 3 3 8 457.29 357.83 49.17 o 0 4 8 362.38 346.18 32.79 o 1 4 8 2791.89 2762.58 89.10 o 0 0 9 178.11 209.15 30.13 o 0 1 9 1.36 15.88 12.69 o 1 1 9 287.93 355.58 22.34 o 0 2 9 140.25 142.02 45.77 o 1 2 9 1.13 -6.67 14.85 o 2 2 9 110.56 103.93 21.18 o 0 3 9 0.94 -17.06 23.05 o 1 3 9 167.06 159.77 17.32 o 2 3 9 0.78 14.57 15.38 o 0 0 10 1719.83 1757.71 158.04 o 0 1 10 2310.21 2689.47 111.84 o 1 1 10 1839.77 2116.62 67.32 o 0 2 10 1344.15 1468.89 71.23 o 1 2 10 1803.32 1982.36 87.36 o 2 2 10 1061.44 1147.08 120.54 o 0 3 10 1422.98 1517.67 129.28 o 1 3 10 1134.26 1255.91 69.23 o 0 0 11 32.72 1.87 28.41 o 0 1 11 63.73 83.78 15.16 o 1 1 11 7.54 10.02 14.52 o 0 2 11 25.03 26.60 16.67 o 1 2 11 49.61 101.86 13.27 o 0 0 12 1806.11 2167.89 160.70 o 0 1 12 94.88 139.59 16.78 o