data_2106653 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.78287(21) _cell_length_b 11.78287(21) _cell_length_c 11.78287(21) _cod_data_source_file NH43TiF7_143K.fcf _cod_data_source_block II _shelx_f_squared_multiplier 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y+1/2, z' '-y, -z, -x' '-y, z+1/2, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z+1/2, x' '-z, -x, -y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x+1/2, y' 'z, -x+1/2, y+1/2' 'z, x, y' 'z+1/2, -x+1/2, -y' 'z+1/2, x, -y+1/2' 'y, -z+1/2, x+1/2' 'y, z, x' 'y+1/2, -z+1/2, -x' 'y+1/2, z, -x+1/2' 'x, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, y, -z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc 1 1 1 0.78 0.80 180.00000 0 0 2 236.77 244.96 0.00000 0 2 1 0.01 0.01 0.00000 2 1 1 5.35 5.76 0.00000 0 2 2 437.90 403.23 0.00000 2 2 1 4.09 4.21 180.00000 3 1 1 9.59 8.50 0.00000 2 2 2 199.44 211.56 0.00000 3 0 2 4.41 4.85 180.00000 3 2 1 0.01 0.02 180.00000 2 3 1 9.79 11.00 180.00000 0 0 4 458.12 446.22 0.00000 3 2 2 77.94 73.43 0.00000 0 4 1 8.78 8.27 180.00000 4 1 1 4.51 4.29 0.00000 3 3 1 81.97 76.35 180.00000 4 0 2 2.73 2.20 180.00000 0 4 2 4.72 3.82 180.00000 4 2 1 35.41 36.76 0.00000 2 4 1 16.15 16.77 180.00000 3 3 2 94.09 87.01 180.00000 4 2 2 46.84 53.80 0.00000 0 4 3 49.28 50.00 180.00000 4 3 1 12.27 11.85 180.00000 3 4 1 44.68 43.16 0.00000 3 3 3 127.02 125.52 180.00000 5 1 1 272.50 269.29 0.00000 4 3 2 9.66 9.43 180.00000 3 4 2 66.23 64.65 0.00000 5 0 2 0.31 0.30 0.00000 5 2 1 23.55 22.67 0.00000 2 5 1 5.06 4.87 180.00000 0 4 4 448.19 445.60 0.00000 5 2 2 1.61 1.63 0.00000 4 4 1 15.32 15.50 0.00000 4 3 3 5.40 5.39 180.00000 5 3 1 0.21 0.20 180.00000 3 5 1 2.18 2.16 180.00000 4 4 2 3.36 3.33 0.00000 0 0 6 23.24 22.99 0.00000 0 6 1 13.75 13.47 180.00000 5 3 2 81.44 81.23 180.00000 3 5 2 11.40 11.37 180.00000 6 1 1 46.96 46.84 0.00000 6 0 2 173.94 187.27 0.00000 0 6 2 157.33 169.38 0.00000 4 4 3 13.93 14.40 0.00000 6 2 1 0.07 0.07 180.00000 2 6 1 77.25 79.86 180.00000 5 0 4 2.68 2.77 0.00000 5 4 1 3.44 3.44 0.00000 4 5 1 2.47 2.47 180.00000 5 3 3 77.85 80.77 180.00000 6 2 2 260.17 254.75 0.00000 5 4 2 38.96 40.74 0.00000 4 5 2 0.75 0.79 180.00000 0 6 3 38.06 39.80 180.00000 3 6 1 5.08 4.92 0.00000 6 3 1 8.73 8.45 0.00000 4 4 4 90.24 93.16 0.00000 3 6 2 21.72 22.69 0.00000 6 3 2 0.71 0.74 180.00000 5 4 3 5.54 5.64 180.00000 4 5 3 12.61 12.84 180.00000 5 5 1 6.20 6.35 180.00000 7 1 1 91.01 93.14 0.00000 0 6 4 83.10 83.03 0.00000 6 0 4 107.11 107.02 0.00000 6 4 1 0.88 0.87 0.00000 4 6 1 0.28 0.27 0.00000 7 0 2 4.13 4.04 180.00000 5 5 2 35.27 35.83 180.00000 6 3 3 0.45 0.46 180.00000 7 2 1 4.43 4.50 0.00000 2 7 1 3.31 3.36 0.00000 6 4 2 215.97 221.36 0.00000 4 6 2 255.60 261.98 0.00000 5 4 4 8.35 8.24 0.00000 7 2 2 0.86 0.85 0.00000 5 5 3 15.29 14.92 180.00000 7 3 1 0.66 0.64 0.00000 3 7 1 0.46 0.45 180.00000 6 4 3 7.18 7.06 0.00000 4 6 3 10.82 10.64 180.00000 0 6 5 16.37 16.09 0.00000 7 3 2 0.52 0.50 0.00000 3 7 2 0.01 0.01 180.00000 6 5 1 2.86 2.75 0.00000 5 6 1 7.33 7.07 180.00000 0 0 8 142.29 146.74 0.00000 6 5 2 0.60 0.60 180.00000 5 6 2 4.64 4.64 0.00000 7 0 4 0.78 0.78 180.00000 0 8 1 0.46 0.46 180.00000 5 5 4 3.12 3.19 180.00000 7 4 1 14.28 14.58 0.00000 4 7 1 1.21 1.24 0.00000 8 1 1 7.96 8.13 0.00000 7 3 3 11.48 11.64 180.00000 6 4 4 24.20 25.02 0.00000 0 8 2 31.63 32.71 0.00000 8 0 2 37.86 39.14 0.00000 4 7 2 7.76 7.97 180.00000 7 4 2 0.02 0.02 0.00000 8 2 1 5.62 5.77 180.00000 2 8 1 8.01 8.23 180.00000 6 5 3 0.74 0.75 180.00000 5 6 3 0.38 0.39 180.00000 8 2 2 96.10 97.40 0.00000 0 6 6 238.71 241.94 0.00000 6 6 1 0.71 0.71 180.00000 0 8 3 0.09 0.09 180.00000 7 4 3 17.57 17.96 0.00000 4 7 3 9.52 9.73 0.00000 8 3 1 0.45 0.46 0.00000 3 8 1 10.15 10.37 0.00000 5 5 5 0.22 0.22 0.00000 7 5 1 5.73 5.66 0.00000 5 7 1 0.74 0.73 0.00000 6 6 2 223.68 229.98 0.00000 6 5 4 1.30 1.31 180.00000 5 6 4 0.01 0.01 0.00000 8 3 2 3.52 3.57 180.00000 3 8 2 23.93 24.25 180.00000 7 5 2 8.07 8.28 180.00000 5 7 2 5.63 5.78 180.00000 8 0 4 149.66 153.13 0.00000 0 8 4 129.17 132.17 0.00000 7 4 4 11.29 11.43 180.00000 6 6 3 19.88 20.11 0.00000 8 4 1 2.18 2.21 180.00000 4 8 1 0.54 0.55 180.00000 8 3 3 1.94 1.92 0.00000 7 5 3 0.92 0.89 0.00000 5 7 3 0.41 0.39 0.00000 9 1 1 8.29 8.02 180.00000 8 4 2 14.01 13.83 0.00000 4 8 2 16.76 16.54 0.00000 7 0 6 5.84 5.65 0.00000 9 0 2 0.06 0.05 180.00000 6 5 5 4.69 4.64 0.00000 7 6 1 12.43 12.31 180.00000 6 7 1 1.44 1.43 0.00000 2 9 1 13.82 13.69 0.00000 9 2 1 2.26 2.24 180.00000 6 6 4 124.46 126.02 0.00000 7 6 2 6.96 7.07 0.00000 6 7 2 13.38 13.60 0.00000 8 4 3 8.75 8.89 180.00000 4 8 3 4.35 4.42 180.00000 0 8 5 33.27 33.80 0.00000 9 2 2 0.50 0.51 180.00000 7 5 4 1.95 1.97 180.00000 5 7 4 9.64 9.77 0.00000 8 5 1 0.46 0.46 0.00000 5 8 1 27.08 27.42 180.00000 3 9 1 12.51 12.71 180.00000 9 3 1 16.40 16.67 180.00000 8 5 2 4.56 4.46 0.00000 5 8 2 0.48 0.47 180.00000 7 6 3 0.44 0.44 0.00000 6 7 3 1.12 1.12 0.00000 3 9 2 0.65 0.65 180.00000 9 3 2 17.66 17.61 0.00000 8 4 4 65.62 64.24 0.00000 6 6 5 1.28 1.27 180.00000 9 0 4 0.18 0.18 180.00000 8 5 3 0.05 0.05 0.00000 5 8 3 17.13 17.38 180.00000 4 9 1 10.82 10.98 0.00000 9 4 1 0.08 0.08 0.00000 7 5 5 11.35 11.23 0.00000 7 7 1 6.01 5.94 0.00000 9 3 3 10.84 10.72 180.00000 8 0 6 36.90 37.47 0.00000 0 8 6 23.74 24.11 0.00000 0 0 10 10.69 10.85 0.00000 7 6 4 4.10 4.21 180.00000 6 7 4 23.88 24.52 180.00000 8 6 1 1.36 1.39 0.00000 4 9 2 7.35 7.54 180.00000 6 8 1 0.07 0.07 180.00000 9 4 2 0.80 0.83 0.00000 0 10 1 0.63 0.65 0.00000 7 7 2 8.35 8.51 180.00000 10 1 1 8.80 8.97 0.00000 8 6 2 66.95 68.43 0.00000 6 8 2 77.79 79.51 0.00000 10 0 2 33.83 34.58 0.00000 0 10 2 46.05 47.07 0.00000 8 5 4 0.36 0.37 0.00000 5 8 4 0.09 0.09 180.00000 2 10 1 8.55 8.74 180.00000 10 2 1 9.45 9.66 180.00000 9 4 3 0.92 0.93 0.00000 4 9 3 13.66 13.74 0.00000 7 7 3 0.26 0.26 0.00000 5 9 1 2.54 2.55 180.00000 9 5 1 0.95 0.95 180.00000 6 6 6 30.19 30.37 0.00000 10 2 2 33.02 33.21 0.00000 8 6 3 0.37 0.37 0.00000 6 8 3 0.42 0.42 0.00000 0 10 3 0.03 0.03 0.00000 7 6 5 10.88 10.81 0.00000 6 7 5 1.43 1.42 0.00000 5 9 2 0.02 0.02 180.00000 9 5 2 0.06 0.06 0.00000 3 10 1 0.44 0.44 0.00000 10 3 1 3.97 3.94 0.00000 9 4 4 0.46 0.46 180.00000 3 10 2 12.69 12.71 180.00000 0 8 7 10.20 10.21 0.00000 10 3 2 10.01 10.02 0.00000 7 7 4 0.07 0.07 0.00000 8 5 5 0.20 0.20 180.00000 8 7 1 0.65 0.64 180.00000 7 8 1 6.41 6.37 180.00000 9 5 3 1.19 1.19 180.00000 5 9 3 1.03 1.02 180.00000 8 6 4 18.10 17.85 0.00000 6 8 4 17.99 17.74 0.00000 0 10 4 8.14 8.03 0.00000 10 0 4 4.55 4.49 0.00000 8 7 2 1.00 0.98 0.00000 7 8 2 0.85 0.83 0.00000 9 0 6 0.70 0.69 0.00000 4 10 1 0.10 0.10 180.00000 10 4 1 5.82 5.72 180.00000 6 9 1 0.80 0.79 0.00000 10 3 3 0.23 0.22 180.00000 9 6 1 0.62 0.61 0.00000 4 10 2 19.53 19.51 0.00000 10 4 2 23.03 23.00 0.00000 7 6 6 1.12 1.12 180.00000 9 6 2 2.02 2.02 0.00000 6 9 2 0.96 0.96 180.00000 8 7 3 0.08 0.08 0.00000 7 8 3 0.54 0.54 180.00000 9 5 4 0.05 0.05 0.00000 5 9 4 4.57 4.57 0.00000 7 7 5 3.15 3.13 0.00000 11 1 1 0.16 0.15 180.00000 8 6 5 2.57 2.58 0.00000 6 8 5 0.16 0.16 0.00000 10 4 3 10.65 10.68 180.00000 4 10 3 4.87 4.88 180.00000 0 10 5 2.64 2.64 0.00000 11 0 2 1.62 1.62 0.00000 9 6 3 1.95 1.96 0.00000 6 9 3 0.37 0.37 180.00000 10 5 1 2.24 2.24 0.00000 5 10 1 0.79 0.79 0.00000 2 11 1 2.25 2.25 0.00000 11 2 1 11.75 11.77 180.00000 0 8 8 35.31 34.64 0.00000 8 7 4 2.66 2.67 180.00000 7 8 4 0.28 0.28 180.00000 8 8 1 0.64 0.64 0.00000 5 10 2 0.72 0.72 180.00000 10 5 2 0.34 0.34 180.00000 11 2 2 5.17 5.20 0.00000 9 5 5 0.13 0.14 180.00000 7 9 1 0.10 0.10 0.00000 9 7 1 2.41 2.48 0.00000 3 11 1 0.94 0.96 180.00000 11 3 1 5.56 5.73 180.00000 8 8 2 16.32 16.74 0.00000 10 4 4 1.05 1.08 180.00000 9 6 4 0.41 0.42 180.00000 6 9 4 0.82 0.84 180.00000 7 7 6 2.90 2.96 0.00000 7 9 2 0.30 0.31 180.00000 10 5 3 0.97 0.99 180.00000 5 10 3 0.97 0.99 180.00000 9 7 2 5.41 5.51 180.00000 3 11 2 5.87 5.98 180.00000 11 3 2 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