# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Yb [As O4] (CCDDK08 in I41/amd)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 380.01 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.7506 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'y+1/4, x+3/4, -z+1/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, x+3/4, z+1/4' '-y+1/4, -x+1/4, -z+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1, -y+1/2, z+1' '-x+1, y+1/2, -z+1' 'y+3/4, x+5/4, -z+3/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, x+5/4, z+3/4' '-y+3/4, -x+3/4, -z+5/4' '-x, -y, -z' '-x, y, z' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z-1/2' '-y-1/4, -x-3/4, z-1/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, -x-3/4, -z-1/4' 'y-1/4, x-1/4, z-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'x, y+1/2, -z' 'x, -y+1/2, z' '-y+1/4, -x-1/4, z+1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, -x-1/4, -z+1/4' 'y+1/4, x+1/4, z-1/4' _cell_length_a 6.9712 _cell_length_b 6.9712 _cell_length_c 6.2431 _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 0 2 0 144409.06 145790.34 1871.34 o 2 2 0 77101.52 77377.71 901.30 o 0 4 0 103741.53 105192.48 1283.89 o 2 4 0 66475.33 67961.36 871.42 o 4 4 0 56418.00 57393.50 871.09 o 0 6 0 70860.27 71776.30 1373.11 o 2 6 0 51508.74 53188.06 601.96 o 4 6 0 44040.27 44576.02 445.20 o 6 6 0 35107.23 35135.19 858.09 o 0 8 0 31778.30 32864.14 533.05 o 2 8 0 24127.41 23784.43 470.77 o 4 8 0 21798.38 21969.26 400.74 o 0 1 1 8887.76 8820.34 108.45 o 1 2 1 4295.41 4291.53 41.72 o 0 3 1 18490.79 18954.61 221.57 o 2 3 1 11414.17 11588.64 103.95 o 1 4 1 4357.55 4213.19 40.94 o 3 4 1 8279.11 8405.71 72.03 o 0 5 1 3404.48 3449.03 50.84 o 2 5 1 2114.15 2158.75 27.74 o 4 5 1 2125.85 2184.71 23.35 o 1 6 1 3756.60 3836.43 40.86 o 3 6 1 5835.62 6058.50 74.10 o 5 6 1 2053.23 2141.48 38.94 o 0 7 1 4079.79 4226.97 101.92 o 2 7 1 3032.78 3091.89 52.03 o 4 7 1 2726.31 2851.45 62.51 o 6 7 1 2366.04 2364.04 63.74 o 1 8 1 1799.53 1810.77 46.82 o 3 8 1 2835.79 2870.17 50.44 o 0 9 1 2987.07 3099.79 82.66 o 2 9 1 2374.55 2345.64 50.06 o 1 1 2 102038.57 99939.34 668.61 o 0 2 2 3097.59 3155.94 35.02 o 1 3 2 96745.59 95542.05 731.72 o 3 3 2 89481.89 89761.73 1618.97 o 0 4 2 559.90 567.20 15.19 o 2 4 2 120.28 116.11 5.82 o 1 5 2 52695.02 52751.17 611.84 o 3 5 2 51365.80 52531.80 728.93 o 5 5 2 32787.42 33664.54 631.70 o 0 6 2 1.76 4.89 9.65 o 2 6 2 366.42 352.23 10.68 o 4 6 2 99.51 97.96 10.29 o 1 7 2 37192.32 37258.64 469.51 o 3 7 2 36078.96 35172.70 527.30 o 5 7 2 24598.85 23906.10 396.09 o 0 8 2 342.79 328.05 19.93 o 2 8 2 17.09 23.58 12.31 o 4 8 2 58.36 79.62 19.12 o 0 1 3 15471.94 15284.86 147.73 o 1 2 3 5073.18 4914.60 31.78 o 0 3 3 7107.45 6965.42 97.01 o 2 3 3 2152.31 2131.35 26.62 o 1 4 3 5230.87 5313.61 59.11 o 3 4 3 2721.11 2709.39 35.08 o 0 5 3 7983.32 7720.09 144.12 o 2 5 3 3860.45 3720.48 55.78 o 4 5 3 3836.53 3729.78 90.67 o 1 6 3 5231.08 5057.19 60.53 o 3 6 3 3269.60 3162.17 68.83 o 5 6 3 3864.37 3851.82 50.43 o 0 7 3 3663.42 3588.35 47.81 o 2 7 3 1874.65 1811.44 28.64 o 4 7 3 1986.80 1904.85 68.48 o 1 8 3 1632.54 1557.99 61.27 o 3 8 3 1012.26 987.63 28.99 o 0 0 4 70711.02 70481.20 1039.50 o 0 2 4 70961.53 70691.84 534.56 o 2 2 4 70441.01 68114.71 879.16 o 1 3 4 849.02 818.90 10.71 o 0 4 4 52470.55 52431.60 630.40 o 2 4 4 52320.58 53131.44 536.59 o 4 4 4 40488.87 41628.06 1058.42 o 1 5 4 56.51 64.55 8.72 o 3 5 4 611.82 623.10 18.80 o 0 6 4 35366.10 34589.01 597.21 o 2 6 4 35360.68 34832.32 418.53 o 4 6 4 28422.01 27690.45 284.38 o 1 7 4 39.76 28.19 13.13 o 3 7 4 55.80 60.83 19.75 o 0 8 4 24673.55 24211.40 656.39 o 0 1 5 2141.65 2109.08 33.57 o 1 2 5 6024.28 6054.88 54.28 o 0 3 5 2109.70 2142.10 48.85 o 2 3 5 5234.47 5279.25 75.35 o 1 4 5 3605.72 3687.28 51.18 o 3 4 5 3281.74 3381.20 56.60 o 0 5 5 1758.05 1756.38 51.31 o 2 5 5 3860.53 3886.97 42.77 o 4 5 5 2568.43 2422.97 78.28 o 1 6 5 1602.85 1532.12 36.56 o 3 6 5 1531.38 1462.99 45.38 o 0 7 5 1300.23 1320.49 61.11 o 2 7 5 2597.14 2504.09 58.08 o 1 1 6 50999.89 49405.79 510.17 o 0 2 6 76.23 78.33 7.09 o 1 3 6 36564.63 36733.35 362.11 o 3 3 6 26521.47 26813.87 467.15 o 0 4 6 35.25 29.25 13.83 o 2 4 6 1.54 22.14 11.16 o 1 5 6 35707.83 35684.19 389.02 o 3 5 6 26892.30 26480.75 412.37 o 0 6 6 0.11 0.80 21.83 o 2 6 6 32.86 36.22 18.26 o 0 1 7 2195.40 2204.66 33.66 o 1 2 7 3906.84 4059.85 55.31 o 0 3 7 1159.48 1168.19 36.45 o 2 3 7 2358.45 2389.61 49.93 o 1 4 7 2666.28 2706.42 48.77 o 3 4 7 1605.75 1673.02 46.59 o 0 5 7 1884.86 1834.22 58.66 o 0 0 8 21643.97 22115.69 566.21 o 0 2 8 24979.68 25843.93 359.24 o