# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_re035 _shelx_title ' moly in P 63/m m c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 64.11 _exptl_crystal_F_000 148.00 _reflns_d_resolution_high 0.6192 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 3.1530 _cell_length_b 3.1530 _cell_length_c 12.2860 _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 2395.34 2312.93 66.42 o -1 2 0 3475.67 3385.65 96.55 o 0 2 0 574.81 561.30 15.99 o -1 3 0 190.82 187.73 5.53 o 0 3 0 385.58 380.95 10.45 o -2 4 0 142.85 142.19 4.30 o -1 4 0 25.77 25.23 0.61 o 0 4 0 9.77 9.84 0.09 o -2 5 0 3.74 3.69 0.09 o 0 1 1 555.88 578.50 15.99 o 0 2 1 156.87 161.85 4.30 o -1 3 1 49.75 50.46 1.23 o 0 3 1 0.00 0.00 0.09 o -1 4 1 7.24 7.38 0.09 o 0 4 1 2.93 2.46 0.09 o -2 5 1 1.20 1.23 0.09 o 0 1 2 773.71 760.73 22.14 o -1 2 2 1206.16 1192.14 33.82 o 0 2 2 200.08 197.56 5.53 o -1 3 2 66.19 65.85 1.84 o 0 3 2 134.33 132.93 3.69 o -2 4 2 50.52 49.88 1.84 o -1 4 2 9.17 9.27 0.61 o 0 4 2 3.55 3.69 0.09 o -2 5 2 1.38 1.23 0.09 o 0 1 3 4110.01 3986.34 113.77 o 0 2 3 1083.09 1060.43 30.13 o -1 3 3 365.63 338.34 35.67 o 0 3 3 0.00 0.00 0.09 o -1 4 3 50.14 47.25 4.92 o 0 4 3 19.13 18.02 1.84 o -2 5 3 7.37 6.82 0.61 o 0 0 4 279.53 289.13 30.13 o 0 1 4 54.56 55.29 5.53 o -1 2 4 96.39 95.73 9.84 o 0 2 4 15.75 15.60 1.84 o -1 3 4 5.08 4.39 0.61 o 0 3 4 10.64 9.99 1.23 o -2 4 4 4.38 3.69 0.09 o -1 4 4 0.82 1.23 0.09 o 0 4 4 0.35 0.00 0.09 o 0 1 5 3083.17 2793.64 290.88 o 0 2 5 899.15 821.36 85.48 o -1 3 5 312.54 286.70 30.13 o 0 3 5 0.00 0.00 0.09 o -1 4 5 43.41 40.44 4.30 o 0 4 5 16.58 15.60 1.84 o 0 0 6 1841.99 1691.92 176.49 o 0 1 6 291.21 319.17 67.03 o -1 2 6 512.98 563.10 118.69 o 0 2 6 88.06 96.12 20.29 o -1 3 6 30.97 33.68 7.38 o 0 3 6 64.22 69.70 14.76 o -2 4 6 24.63 26.43 5.53 o -1 4 6 4.49 5.23 1.23 o 0 4 6 1.76 2.05 0.61 o 0 1 7 288.15 316.83 67.03 o 0 2 7 88.93 96.98 20.91 o -1 3 7 31.94 34.00 6.76 o 0 3 7 0.00 0.00 0.09 o -1 4 7 4.92 5.23 1.23 o 0 4 7 1.98 2.05 0.61 o 0 0 8 3283.14 3502.31 737.95 o 0 1 8 546.01 584.30 122.99 o -1 2 8 1037.93 1115.75 234.91 o 0 2 8 182.59 196.61 41.20 o -1 3 8 66.22 71.72 15.37 o 0 3 8 137.17 148.98 31.36 o -2 4 8 51.84 56.91 12.30 o -1 4 8 9.39 10.45 2.46 o 0 4 8 3.60 4.10 1.23 o 0 1 9 84.96 91.76 19.68 o 0 2 9 28.33 29.63 6.15 o -1 3 9 10.82 11.07 0.89 o 0 3 9 0.00 0.00 0.06 o -1 4 9 1.80 1.72 0.32 o 0 0 10 774.21 832.33 37.54 o 0 1 10 133.67 143.74 6.34 o -1 2 10 265.22 285.43 12.98 o 0 2 10 47.31 51.08 2.14 o -1 3 10 17.68 19.24 0.94 o 0 3 10 37.21 39.96 1.77 o -2 4 10 14.36 15.19 0.66 o -1 4 10 2.62 2.87 0.30 o 0 1 11 394.91 424.85 19.15 o 0 2 11 143.03 154.29 6.91 o -1 3 11 53.71 57.98 2.71 o 0 3 11 0.00 0.00 0.06 o -1 4 11 7.91 8.70 0.38 o 0 0 12 33.85 33.46 1.49 o 0 1 12 6.00 5.89 0.25 o -1 2 12 12.64 11.78 0.56 o 0 2 12 2.33 2.46 0.06 o -1 3 12 0.97 1.23 0.06 o 0 3 12 2.18 2.28 0.23 o -2 4 12 0.92 1.23 0.06 o 0 1 13 246.51 244.26 3.20 o 0 2 13 91.73 91.08 1.42 o -1 3 13 34.75 36.03 0.64 o 0 3 13 0.00 0.00 0.06 o 0 0 14 77.86 76.68 1.37 o 0 1 14 14.07 13.86 0.27 o -1 2 14 29.73 28.66 0.64 o 0 2 14 5.43 5.28 0.28 o -1 3 14 2.13 2.46 0.06 o 0 3 14 4.59 4.67 0.25 o 0 1 15 20.57 19.12 0.55 o 0 2 15 8.08 7.38 0.06 o -1 3 15 3.21 2.87 0.30 o 0 0 16 121.69 121.72 2.65 o 0 1 16 21.99 22.17 0.36 o -1 2 16 46.13 46.20 0.91 o 0 2 16 8.37 8.34 0.26 o 0 1 17 2.90 2.46 0.06 o 0 2 17 1.21 1.23 0.06 o 0 0 18 25.40 23.75 0.64 o 0 1 18 4.62 4.67 0.25 o -1 2 18 9.83 8.95 0.28 o 0 1 19 7.96 7.72 0.28 o