# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_re015 _shelx_title ' moly in P 63/m m c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 64.46 _exptl_crystal_F_000 148.00 _reflns_d_resolution_high 0.6202 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 3.1580 _cell_length_b 3.1580 _cell_length_c 12.2920 _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 2402.48 2223.38 173.56 o -1 2 0 3501.45 3251.35 254.02 o 0 2 0 580.30 539.16 42.00 o -1 3 0 193.87 180.67 13.66 o 0 3 0 393.44 367.54 28.34 o -2 4 0 146.69 136.95 10.63 o -1 4 0 26.52 24.46 2.02 o 0 4 0 10.12 9.22 1.01 o -2 5 0 3.90 3.61 0.51 o 0 1 1 556.87 529.52 41.49 o 0 2 1 156.11 147.59 11.13 o -1 3 1 49.09 45.90 4.05 o 0 3 1 0.00 0.00 0.07 o -1 4 1 7.04 6.62 0.51 o 0 4 1 2.84 2.63 0.51 o -2 5 1 1.15 1.01 0.07 o 0 1 2 769.58 713.79 55.66 o -1 2 2 1202.57 1117.01 87.03 o 0 2 2 199.65 185.28 14.17 o -1 3 2 66.20 62.93 6.58 o 0 3 2 134.57 128.27 12.65 o -2 4 2 50.74 48.10 5.06 o -1 4 2 9.22 8.63 0.51 o 0 4 2 3.57 3.61 0.51 o -2 5 2 1.40 1.69 0.51 o 0 1 3 4155.08 3938.85 385.07 o 0 2 3 1101.09 1047.39 102.21 o -1 3 3 373.77 356.15 34.91 o 0 3 3 0.00 0.00 0.07 o -1 4 3 51.81 49.51 4.55 o 0 4 3 19.87 18.85 1.52 o -2 5 3 7.69 7.23 1.01 o 0 0 4 273.93 269.77 26.31 o 0 1 4 53.34 52.11 5.06 o -1 2 4 93.27 89.99 9.11 o 0 2 4 15.13 14.83 1.52 o -1 3 4 4.76 4.61 0.51 o 0 3 4 9.85 9.22 1.01 o -2 4 4 3.99 3.61 0.51 o -1 4 4 0.75 1.01 0.07 o 0 4 4 0.32 0.00 0.07 o 0 1 5 3091.87 2891.86 282.35 o 0 2 5 907.13 850.78 83.49 o -1 3 5 317.15 297.82 28.84 o 0 3 5 0.00 0.00 0.07 o -1 4 5 44.57 41.89 4.05 o 0 4 5 17.12 16.26 1.01 o 0 0 6 1895.96 1784.14 174.07 o 0 1 6 299.87 327.57 19.73 o -1 2 6 529.00 577.90 34.41 o 0 2 6 90.87 99.55 6.07 o -1 3 6 32.00 34.53 2.02 o 0 3 6 66.41 72.08 4.05 o -2 4 6 25.50 27.91 1.52 o -1 4 6 4.65 4.77 2.53 o 0 4 6 1.82 1.76 1.01 o 0 1 7 276.87 296.07 17.71 o 0 2 7 84.89 89.91 5.57 o -1 3 7 30.33 31.95 1.52 o 0 3 7 0.00 0.00 0.07 o -1 4 7 4.65 4.77 2.53 o 0 4 7 1.87 1.76 1.01 o 0 0 8 3364.94 3577.13 213.54 o 0 1 8 560.93 597.18 35.42 o -1 2 8 1071.16 1142.12 68.31 o 0 2 8 188.85 201.56 11.64 o -1 3 8 68.93 73.65 4.55 o 0 3 8 143.39 156.09 6.07 o -2 4 8 54.52 59.31 2.53 o -1 4 8 9.90 10.65 0.51 o 0 4 8 3.82 4.05 0.07 o 0 1 9 86.03 92.74 3.54 o 0 2 9 28.37 30.39 1.01 o -1 3 9 10.72 11.66 0.51 o 0 3 9 0.00 0.00 0.07 o -1 4 9 1.76 1.76 1.01 o 0 0 10 767.64 802.83 32.38 o 0 1 10 132.68 138.37 5.57 o -1 2 10 263.87 275.72 11.13 o 0 2 10 47.12 49.67 2.02 o -1 3 10 17.68 18.27 1.01 o 0 3 10 37.31 39.02 1.52 o -2 4 10 14.45 14.69 0.51 o -1 4 10 2.64 3.04 0.07 o 0 1 11 419.96 441.45 17.71 o 0 2 11 152.88 160.68 6.58 o -1 3 11 57.67 60.32 2.53 o 0 3 11 0.00 0.00 0.07 o -1 4 11 8.56 9.11 0.07 o 0 0 12 30.10 29.38 1.01 o 0 1 12 5.30 5.06 0.07 o -1 2 12 11.06 10.65 0.51 o 0 2 12 2.03 2.02 0.07 o -1 3 12 0.84 1.01 0.07 o 0 3 12 1.88 2.02 0.07 o -2 4 12 0.79 1.01 0.07 o 0 1 13 257.26 267.84 17.71 o 0 2 13 96.31 100.12 6.58 o -1 3 13 36.70 38.12 2.53 o 0 3 13 0.00 0.00 0.07 o 0 0 14 84.13 85.88 5.57 o 0 1 14 15.20 15.25 1.01 o -1 2 14 32.11 32.51 2.02 o 0 2 14 5.86 5.61 0.51 o -1 3 14 2.30 2.02 0.07 o 0 3 14 4.94 5.06 0.07 o 0 1 15 19.19 18.27 1.01 o 0 2 15 7.55 7.08 0.07 o -1 3 15 3.01 3.04 0.07 o 0 0 16 134.04 133.20 9.11 o 0 1 16 24.26 23.88 1.52 o -1 2 16 51.09 50.78 3.04 o 0 2 16 9.28 9.22 1.01 o 0 1 17 2.76 2.63 0.29 o 0 2 17 1.14 1.01 0.05 o 0 0 18 26.31 23.88 0.88 o 0 1 18 4.80 4.61 0.29 o -1 2 18 10.23 9.64 0.29 o 0 1 19 9.18 8.63 0.29 o