# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_re005 _shelx_title ' moly in P 63/m m c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 64.38 _exptl_crystal_F_000 148.00 _reflns_d_resolution_high 0.6206 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, -x, -z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, -z' '-y, x-y, z' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x+y, -x, z' '-x, -y, -z' 'x, y, -z-1/2' 'y, x, z-1/2' '-y, -x, z' '-x+y, y, z' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' 'x, x-y, z' 'y, -x+y, -z' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' 'x-y, x, -z' _cell_length_a 3.1600 _cell_length_b 3.1600 _cell_length_c 12.2940 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 1 0 2395.72 2463.58 91.75 o -1 2 0 3499.82 3598.73 134.03 o 0 2 0 580.81 597.08 22.23 o -1 3 0 194.91 200.14 7.45 o 0 3 0 396.75 407.04 15.16 o -2 4 0 148.59 152.25 5.67 o -1 4 0 26.90 27.55 1.03 o 0 4 0 10.31 10.54 0.39 o -2 5 0 3.99 4.07 0.15 o 0 1 1 547.72 571.19 21.27 o 0 2 1 152.14 158.64 5.91 o -1 3 1 47.37 49.35 1.84 o 0 3 1 0.00 0.00 0.09 o -1 4 1 6.68 6.93 0.25 o 0 4 1 2.68 2.76 0.10 o -2 5 1 1.08 1.11 0.09 o 0 1 2 758.92 781.88 29.12 o -1 2 2 1186.13 1222.07 45.51 o 0 2 2 196.94 202.86 7.55 o -1 3 2 65.34 67.22 2.50 o 0 3 2 132.90 136.59 5.09 o -2 4 2 50.17 51.48 1.92 o -1 4 2 9.12 9.35 0.35 o 0 4 2 3.54 3.62 0.13 o -2 5 2 1.39 1.42 0.09 o 0 1 3 4145.02 3910.95 188.14 o 0 2 3 1101.68 1038.97 49.98 o -1 3 3 375.35 353.55 17.01 o 0 3 3 0.00 0.00 0.09 o -1 4 3 52.41 49.23 2.37 o 0 4 3 20.17 18.93 0.91 o -2 5 3 7.83 7.34 0.35 o 0 0 4 261.31 251.99 12.12 o 0 1 4 50.77 48.84 2.35 o -1 2 4 87.64 84.32 4.06 o 0 2 4 14.09 13.56 0.65 o -1 3 4 4.33 4.16 0.20 o 0 3 4 8.83 8.47 0.41 o -2 4 4 3.52 3.37 0.16 o -1 4 4 0.66 0.63 0.09 o 0 4 4 0.27 0.26 0.09 o 0 1 5 3043.59 2852.68 137.23 o 0 2 5 896.15 839.29 40.37 o -1 3 5 314.55 294.22 14.15 o 0 3 5 0.00 0.00 0.09 o -1 4 5 44.55 41.56 2.00 o 0 4 5 17.18 16.00 0.77 o 0 0 6 1887.50 1770.82 85.19 o 0 1 6 298.37 297.56 28.91 o -1 2 6 526.31 524.65 50.98 o 0 2 6 90.41 90.10 8.75 o -1 3 6 31.85 31.69 3.08 o 0 3 6 66.09 65.69 6.38 o -2 4 6 25.37 25.17 2.45 o -1 4 6 4.63 4.59 0.45 o 0 4 6 1.81 1.78 0.17 o 0 1 7 259.44 257.70 25.04 o 0 2 7 78.87 78.26 7.60 o -1 3 7 27.99 27.72 2.69 o 0 3 7 0.00 0.00 0.09 o -1 4 7 4.25 4.19 0.41 o 0 4 7 1.70 1.68 0.17 o 0 0 8 3303.44 3246.76 315.46 o 0 1 8 551.49 541.89 52.65 o -1 2 8 1056.36 1037.23 100.78 o 0 2 8 186.53 183.08 17.79 o -1 3 8 68.40 67.04 6.51 o 0 3 8 142.71 139.76 13.58 o -2 4 8 54.50 53.29 5.18 o -1 4 8 9.91 9.68 0.94 o 0 4 8 3.83 3.75 0.36 o 0 1 9 82.56 81.40 7.91 o 0 2 9 26.91 26.49 2.58 o -1 3 9 10.06 10.54 0.20 o 0 3 9 0.00 0.00 0.09 o -1 4 9 1.62 1.69 0.09 o 0 0 10 722.51 747.46 14.30 o 0 1 10 124.93 129.19 2.47 o -1 2 10 248.71 256.95 4.91 o 0 2 10 44.44 45.89 0.88 o -1 3 10 16.71 17.23 0.33 o 0 3 10 35.31 36.37 0.70 o -2 4 10 13.71 14.10 0.27 o -1 4 10 2.50 2.57 0.09 o 0 1 11 411.86 423.74 8.10 o 0 2 11 150.46 154.59 2.95 o -1 3 11 56.94 58.41 1.12 o 0 3 11 0.00 0.00 0.09 o -1 4 11 8.50 8.70 0.17 o 0 0 12 25.58 25.99 0.50 o 0 1 12 4.47 4.54 0.09 o -1 2 12 9.23 9.34 0.18 o 0 2 12 1.69 1.71 0.09 o -1 3 12 0.69 0.69 0.09 o 0 3 12 1.53 1.55 0.09 o -2 4 12 0.64 0.64 0.09 o 0 1 13 243.25 250.68 9.84 o 0 2 13 91.45 94.12 3.70 o -1 3 13 35.00 35.97 1.42 o 0 3 13 0.00 0.00 0.09 o 0 0 14 80.92 82.73 3.25 o 0 1 14 14.61 14.92 0.59 o -1 2 14 30.84 31.47 1.24 o 0 2 14 5.62 5.74 0.23 o -1 3 14 2.20 2.24 0.09 o 0 3 14 4.73 4.81 0.19 o 0 1 15 16.29 16.27 0.64 o 0 2 15 6.40 6.38 0.25 o -1 3 15 2.55 2.53 0.10 o 0 0 16 126.47 126.47 4.96 o 0 1 16 22.93 22.92 0.90 o -1 2 16 48.41 48.34 1.90 o 0 2 16 8.81 8.79 0.35 o 0 1 17 2.35 2.28 0.09 o 0 2 17 0.97 0.93 0.09 o 0 0 18 23.01 22.28 0.87 o 0 1 18 4.20 4.06 0.16 o -1 2 18 8.97 8.67 0.34 o 0 1 19 8.56 8.21 0.33 o