# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_re025 _shelx_title ' moly in P 63/m m c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 65.66 _exptl_crystal_F_000 148.00 _reflns_d_resolution_high 0.6198 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 3.1560 _cell_length_b 3.1560 _cell_length_c 12.2900 _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 2497.40 2818.72 683.59 o -1 2 0 3681.04 4124.50 1000.33 o 0 2 0 612.69 684.51 166.05 o -1 3 0 206.89 228.90 55.23 o 0 3 0 422.52 465.09 112.65 o -2 4 0 159.00 172.12 46.08 o -1 4 0 28.83 31.34 8.41 o 0 4 0 11.10 11.75 2.93 o -2 5 0 4.32 4.32 1.10 o 0 1 1 626.50 682.13 183.24 o 0 2 1 175.62 190.50 51.21 o -1 3 1 54.89 59.58 16.09 o 0 3 1 0.00 0.00 0.05 o -1 4 1 7.66 8.53 2.56 o 0 4 1 3.05 3.11 0.73 o -2 5 1 1.22 1.22 0.37 o 0 1 2 817.94 906.96 243.96 o -1 2 2 1289.07 1420.75 381.85 o 0 2 2 214.63 236.02 63.28 o -1 3 2 71.56 78.09 20.85 o 0 3 2 145.78 158.60 42.43 o -2 4 2 55.12 59.58 16.09 o -1 4 2 10.02 11.08 2.93 o 0 4 2 3.90 4.32 1.10 o -2 5 2 1.53 1.83 0.73 o 0 1 3 4310.58 4822.11 1295.86 o 0 2 3 1157.75 1282.53 344.54 o -1 3 3 396.55 435.71 117.04 o 0 3 3 0.00 0.00 0.05 o -1 4 3 55.82 60.25 16.09 o 0 4 3 21.58 23.37 6.22 o -2 5 3 8.42 9.19 2.56 o 0 0 4 329.72 350.20 94.36 o 0 1 4 62.90 67.01 17.92 o -1 2 4 109.15 116.73 31.45 o 0 2 4 17.65 19.05 5.12 o -1 3 4 5.44 6.10 1.83 o 0 3 4 11.01 11.75 2.93 o -2 4 4 4.31 4.88 1.46 o -1 4 4 0.80 0.73 0.05 o 0 4 4 0.33 0.56 0.37 o 0 1 5 3187.13 3562.28 957.54 o 0 2 5 946.35 1047.73 281.63 o -1 3 5 333.87 366.81 98.75 o 0 3 5 0.00 0.00 0.05 o -1 4 5 47.69 51.61 13.90 o 0 4 5 18.47 19.72 5.12 o 0 0 6 1948.34 2185.17 587.40 o 0 1 6 309.36 293.10 55.96 o -1 2 6 548.36 517.03 98.75 o 0 2 6 94.32 88.69 17.19 o -1 3 6 33.29 31.13 5.85 o 0 3 6 69.12 64.67 12.44 o -2 4 6 26.57 25.41 3.66 o -1 4 6 4.85 4.51 0.73 o 0 4 6 1.90 1.90 0.37 o 0 1 7 296.72 284.56 39.14 o 0 2 7 90.88 86.93 12.07 o -1 3 7 32.21 30.63 4.39 o 0 3 7 0.00 0.00 0.05 o -1 4 7 4.85 4.51 0.73 o 0 4 7 1.93 1.90 0.37 o 0 0 8 3343.14 3298.51 454.26 o 0 1 8 559.59 550.57 76.08 o -1 2 8 1076.24 1052.48 144.84 o 0 2 8 190.37 185.74 25.60 o -1 3 8 70.14 67.93 9.51 o 0 3 8 146.79 141.33 19.38 o -2 4 8 56.33 53.68 7.32 o -1 4 8 10.26 9.73 1.46 o 0 4 8 3.99 3.80 0.73 o 0 1 9 88.07 85.75 11.70 o 0 2 9 28.63 28.02 4.02 o -1 3 9 10.62 10.45 1.46 o 0 3 9 0.00 0.00 0.05 o -1 4 9 1.68 1.90 0.37 o 0 0 10 760.44 745.13 102.41 o 0 1 10 131.74 128.73 17.92 o -1 2 10 262.94 255.82 35.11 o 0 2 10 47.03 45.85 6.22 o -1 3 10 17.72 17.11 2.19 o 0 3 10 37.50 36.12 4.75 o -2 4 10 14.59 13.78 1.83 o -1 4 10 2.67 2.61 0.37 o 0 1 11 399.68 397.15 54.50 o 0 2 11 146.54 144.66 19.75 o -1 3 11 55.67 54.40 7.32 o 0 3 11 0.00 0.00 0.05 o -1 4 11 8.39 7.84 1.10 o 0 0 12 29.51 28.74 4.02 o 0 1 12 5.15 5.23 0.73 o -1 2 12 10.52 10.45 1.46 o 0 2 12 1.91 1.90 0.37 o -1 3 12 0.77 0.73 0.05 o 0 3 12 1.69 1.90 0.37 o -2 4 12 0.70 0.73 0.05 o 0 1 13 239.62 221.53 19.38 o 0 2 13 90.47 83.31 7.32 o -1 3 13 34.77 31.73 2.93 o 0 3 13 0.00 0.00 0.04 o 0 0 14 73.84 72.25 2.48 o 0 1 14 13.33 13.54 0.21 o -1 2 14 28.15 28.17 0.21 o 0 2 14 5.13 5.12 0.04 o -1 3 14 2.01 2.19 0.04 o 0 3 14 4.33 4.39 0.04 o 0 1 15 17.10 16.82 0.04 o 0 2 15 6.69 6.58 0.04 o -1 3 15 2.65 2.93 0.04 o 0 0 16 115.54 116.69 0.63 o 0 1 16 20.98 21.21 0.04 o -1 2 16 44.44 44.26 0.21 o 0 2 16 8.10 8.05 0.04 o 0 1 17 2.05 2.19 0.04 o 0 2 17 0.83 0.73 0.04 o 0 0 18 21.78 21.95 0.04 o 0 1 18 3.98 4.06 0.21 o -1 2 18 8.51 8.78 0.04 o 0 1 19 7.13 7.32 0.04 o