data_2239713 _cell_angle_alpha 90.000 _cell_angle_beta 97.865 _cell_angle_gamma 90.000 _cell_length_a 6.6643 _cell_length_b 8.3954 _cell_length_c 14.2468 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file lh5713Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 8-Fluoro-4-oxo-4H-chromene-3-carbaldehyde' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.81 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2 0 0 4530.36 4448.90 28.43 o 4 0 0 1.50 0.21 0.56 o 6 0 0 22.46 22.96 0.86 o 8 0 0 9.40 9.70 0.68 o 1 1 0 1244.82 1136.55 69.07 o 2 1 0 1965.23 2003.57 7.18 o 3 1 0 65.33 69.57 0.66 o 4 1 0 145.95 146.09 1.03 o 5 1 0 1144.81 1109.72 40.29 o 6 1 0 129.29 125.97 5.51 o 7 1 0 9.35 10.28 0.58 o 8 1 0 94.44 110.35 1.91 o 0 2 0 259.91 276.43 3.06 o 1 2 0 495.25 530.23 4.04 o 2 2 0 89.63 94.76 0.60 o 3 2 0 1106.50 1197.29 5.56 o 4 2 0 550.98 626.42 3.91 o 5 2 0 0.07 2.03 0.39 o 6 2 0 219.58 219.57 15.92 o 7 2 0 7.26 6.92 0.56 o 8 2 0 3.10 3.18 1.15 o 1 3 0 137.66 113.46 5.19 o 2 3 0 514.75 548.09 3.05 o 3 3 0 203.59 187.37 2.48 o 4 3 0 51.61 43.00 0.61 o 5 3 0 182.75 179.18 7.63 o 6 3 0 21.70 19.63 0.87 o 7 3 0 33.95 35.67 2.98 o 8 3 0 9.26 5.87 0.62 o 0 4 0 1071.18 1079.46 11.13 o 1 4 0 7.81 7.64 0.68 o 2 4 0 27.76 24.31 0.89 o 3 4 0 67.26 59.96 0.67 o 4 4 0 43.40 43.14 3.02 o 5 4 0 41.85 41.53 2.73 o 6 4 0 199.66 193.99 2.12 o 7 4 0 18.22 14.70 0.95 o 1 5 0 383.09 387.89 10.35 o 2 5 0 651.05 658.48 4.08 o 3 5 0 6.54 4.13 0.38 o 4 5 0 491.42 494.07 18.60 o 5 5 0 16.72 15.44 0.81 o 6 5 0 95.63 89.79 1.60 o 7 5 0 6.42 5.80 0.65 o 0 6 0 34.82 31.74 0.81 o 1 6 0 85.31 81.61 3.21 o 2 6 0 0.88 0.52 0.48 o 3 6 0 1.33 2.62 0.37 o 4 6 0 109.79 111.79 2.35 o 5 6 0 86.06 84.70 1.53 o 6 6 0 36.47 34.75 1.21 o 7 6 0 54.32 57.68 1.53 o 1 7 0 155.11 169.00 4.73 o 2 7 0 45.46 45.23 5.96 o 3 7 0 0.52 0.60 0.59 o 4 7 0 59.65 60.86 1.31 o 5 7 0 84.26 83.36 1.60 o 6 7 0 44.03 41.45 1.30 o 0 8 0 8.70 9.83 0.97 o 1 8 0 17.73 18.48 0.85 o 2 8 0 1.53 0.96 0.41 o 3 8 0 70.61 71.72 1.40 o 4 8 0 158.24 155.92 2.12 o 5 8 0 39.93 39.47 1.30 o 1 9 0 0.32 -0.85 1.40 o 2 9 0 1.51 1.35 0.59 o 3 9 0 0.21 0.42 0.66 o 4 9 0 744.27 715.58 6.70 o 0 10 0 50.91 51.39 1.91 o 1 10 0 355.16 356.49 5.24 o 2 10 0 300.03 303.29 3.02 o 3 10 0 14.16 13.24 0.97 o -7 0 1 18.54 18.14 1.32 o -5 0 1 531.93 543.60 7.96 o -3 0 1 715.88 678.68 5.51 o -1 0 1 2584.80 2549.02 7.44 o 1 0 1 3546.88 3376.31 26.51 o 3 0 1 21.58 16.72 0.49 o 5 0 1 16.05 15.65 1.03 o 7 0 1 59.90 61.77 1.86 o -8 1 1 4.83 2.21 0.75 o -7 1 1 100.04 103.16 2.38 o -6 1 1 1228.80 1182.68 13.23 o -5 1 1 1784.94 1770.45 14.33 o -4 1 1 22.48 24.48 0.52 o -3 1 1 94.52 119.50 0.88 o -2 1 1 930.07 972.49 9.33 o -1 1 1 197.58 202.85 2.40 o 0 1 1 870.71 884.38 4.11 o 1 1 1 1280.20 878.74 5.09 o 2 1 1 21.71 9.91 0.34 o 3 1 1 5.61 4.57 0.22 o 4 1 1 53.42 60.54 1.40 o 5 1 1 3.95 2.61 0.55 o 6 1 1 1.00 0.75 0.63 o 7 1 1 22.17 19.20 1.36 o 8 1 1 0.80 1.03 1.11 o -8 2 1 112.04 118.73 2.74 o -7 2 1 38.13 36.45 1.58 o -6 2 1 104.81 103.68 2.13 o -5 2 1 187.38 186.35 2.46 o -4 2 1 184.39 191.22 1.44 o -3 2 1 54.94 58.46 0.64 o -2 2 1 45.53 39.56 0.47 o -1 2 1 453.59 471.36 6.74 o 0 2 1 1915.14 1905.60 19.75 o 1 2 1 34.15 36.41 4.59 o 2 2 1 146.26 122.32 1.41 o 3 2 1 974.75 1155.69 5.42 o 4 2 1 40.18 52.84 0.75 o 5 2 1 81.26 74.80 1.74 o 6 2 1 99.81 78.02 2.00 o 7 2 1 46.37 46.31 1.75 o 8 2 1 6.56 7.25 0.94 o -8 3 1 23.29 25.55 1.66 o -7 3 1 74.86 77.71 2.17 o -6 3 1 113.49 117.41 2.35 o -5 3 1 16.21 18.47 1.01 o -4 3 1 91.99 97.46 0.98 o -3 3 1 148.82 181.09 1.27 o -2 3 1 844.47 941.41 14.59 o -1 3 1 553.86 563.33 5.93 o 0 3 1 1417.05 1438.58 5.45 o 1 3 1 594.76 578.10 32.29 o 2 3 1 1.47 2.71 0.68 o 3 3 1 494.08 538.69 5.89 o 4 3 1 32.80 33.08 0.90 o 5 3 1 1307.38 1116.53 12.35 o 6 3 1 27.63 26.46 1.38 o 7 3 1 44.15 46.12 1.82 o 8 3 1 0.26 1.61 0.82 o -8 4 1 8.85 9.74 0.99 o -7 4 1 10.69 7.69 0.77 o -6 4 1 32.92 31.25 1.49 o -5 4 1 5.60 5.80 0.60 o -4 4 1 410.42 430.64 5.09 o -3 4 1 982.90 1093.33 10.38 o -2 4 1 1141.60 1198.58 13.54 o -1 4 1 303.04 293.86 4.08 o 0 4 1 95.47 101.90 0.81 o 1 4 1 264.11 242.17 17.32 o 2 4 1 47.77 48.70 1.00 o 3 4 1 0.61 1.55 0.60 o 4 4 1 103.15 98.89 1.85 o 5 4 1 55.80 57.36 1.70 o 6 4 1 477.56 452.00 6.41 o 7 4 1 247.53 233.28 3.66 o -7 5 1 0.13 -0.17 1.07 o -6 5 1 0.07 0.54 0.99 o -5 5 1 0.93 0.83 0.59 o -4 5 1 16.73 16.56 0.98 o -3 5 1 34.81 38.81 1.18 o -2 5 1 644.32 694.69 4.82 o -1 5 1 124.61 112.92 0.99 o 0 5 1 10.50 7.16 0.39 o 1 5 1 574.73 572.21 7.45 o 2 5 1 284.83 339.43 7.60 o 3 5 1 134.07 133.79 2.07 o 4 5 1 7.13 5.80 0.66 o 5 5 1 1.96 2.02 0.60 o 6 5 1 62.70 60.25 1.91 o 7 5 1 0.01 0.60 1.08 o -7 6 1 0.94 -1.03 1.15 o -6 6 1 63.71 64.30 2.07 o -5 6 1 4.48 3.34 0.78 o -4 6 1 3.20 2.72 0.58 o -3 6 1 114.38 109.33 1.99 o -2 6 1 34.68 40.43 1.26 o -1 6 1 105.63 106.95 1.82 o 0 6 1 830.97 845.73 5.56 o 1 6 1 74.94 82.99 1.64 o 2 6 1 430.50 450.65 5.31 o 3 6 1 0.75 1.48 0.56 o 4 6 1 2.22 3.21 0.67 o 5 6 1 0.03 -0.05 0.83 o 6 6 1 24.43 20.37 1.52 o 7 6 1 46.15 54.50 2.09 o -6 7 1 13.06 11.94 0.93 o -5 7 1 98.88 99.62 2.43 o -4 7 1 0.05 0.21 0.81 o -3 7 1 7.76 7.95 0.67 o -2 7 1 138.21 141.83 2.35 o -1 7 1 656.84 697.81 9.71 o 0 7 1 16.58 19.93 1.06 o 1 7 1 0.26 -0.59 0.75 o 2 7 1 3.10 3.94 0.61 o 3 7 1 27.81 31.34 1.40 o 4 7 1 135.59 132.08 2.56 o 5 7 1 37.28 39.88 1.72 o 6 7 1 33.98 32.92 1.75 o -5 8 1 40.17 35.92 1.74 o -4 8 1 51.22 47.75 1.85 o -3 8 1 4.81 3.76 0.69 o -2 8 1 18.08 18.62 1.19 o -1 8 1 349.02 356.42 3.84 o 0 8 1 27.60 27.27 1.37 o 1 8 1 289.15 294.05 3.49 o 2 8 1 1.33 1.10 0.78 o 3 8 1 25.44 27.87 1.37 o 4 8 1 24.27 25.02 1.54 o 5 8 1 1.65 -0.26 1.13 o -4 9 1 292.32 286.08 4.18 o -3 9 1 102.45 102.53 2.54 o -2 9 1 0.01 -1.09 1.09 o -1 9 1 17.01 18.41 1.37 o 0 9 1 38.85 37.38 1.60 o 1 9 1 2.99 2.11 0.72 o 2 9 1 54.64 59.85 1.94 o 3 9 1 52.42 53.79 2.03 o 4 9 1 30.30 31.39 1.75 o -3 10 1 48.01 43.52 1.88 o -2 10 1 116.75 116.36 2.77 o -1 10 1 178.60 177.18 3.32 o 0 10 1 0.11 1.68 0.67 o 1 10 1 13.99 12.75 0.91 o 2 10 1 0.03 0.71 1.08 o 3 10 1 0.32 0.73 1.13 o -8 0 2 0.67 0.10 1.10 o -6 0 2 374.23 377.38 5.36 o -4 0 2 38.69 42.96 1.21 o -2 0 2 778.97 730.10 5.33 o 0 0 2 1928.54 1702.62 5.75 o 2 0 2 671.75 606.99 9.51 o 4 0 2 125.66 158.66 1.43 o 6 0 2 5.19 3.54 0.65 o 8 0 2 29.13 35.31 1.75 o -8 1 2 41.06 47.07 1.87 o -7 1 2 45.58 45.08 1.72 o -6 1 2 933.51 907.93 11.56 o -5 1 2 185.61 177.84 2.35 o -4 1 2 413.07 446.56 3.71 o -3 1 2 0.06 0.18 0.20 o -2 1 2 69.59 87.74 0.80 o -1 1 2 1288.25 1219.55 6.19 o 0 1 2 0.29 -0.25 0.25 o 1 1 2 764.23 750.25 60.90 o 2 1 2 345.43 332.81 5.42 o 3 1 2 210.58 251.44 1.79 o 4 1 2 134.37 134.74 1.78 o 5 1 2 12.04 14.02 0.96 o 6 1 2 25.98 23.46 1.29 o 7 1 2 39.58 43.46 1.75 o 8 1 2 161.00 180.84 3.38 o -8 2 2 21.00 23.39 1.52 o -7 2 2 35.23 38.63 1.69 o -6 2 2 93.56 87.65 2.00 o -5 2 2 3.85 4.35 0.52 o -4 2 2 3.81 7.53 0.44 o -3 2 2 125.15 137.72 0.95 o -2 2 2 232.48 211.45 1.43 o -1 2 2 9736.19 8703.29 79.99 o 0 2 2 7473.17 4688.11 1150.21 o 1 2 2 1043.86 993.12 39.64 o 2 2 2 49.07 66.45 0.63 o 3 2 2 1381.78 1462.45 24.94 o 4 2 2 11.20 16.50 0.50 o 5 2 2 32.38 39.53 1.34 o 6 2 2 448.22 428.11 5.92 o 7 2 2 2.96 3.36 0.78 o 8 2 2 5.85 3.73 0.93 o -8 3 2 6.18 8.27 0.85 o -7 3 2 29.47 29.07 1.50 o -6 3 2 15.04 15.45 1.18 o -5 3 2 144.17 146.83 2.28 o -4 3 2 118.25 127.78 1.62 o -3 3 2 590.88 717.61 11.05 o -2 3 2 1356.69 1460.61 15.05 o -1 3 2 63.73 44.27 1.59 o 0 3 2 1701.60 1610.37 154.32 o 1 3 2 110.13 110.40 4.54 o 2 3 2 580.89 587.17 12.36 o 3 3 2 394.07 394.50 3.28 o 4 3 2 392.44 348.41 3.19 o 5 3 2 1665.40 1505.36 14.47 o 6 3 2 126.28 131.39 2.49 o 7 3 2 63.41 62.95 2.09 o 8 3 2 8.84 8.19 0.98 o -8 4 2 49.47 56.77 2.20 o -7 4 2 189.06 209.48 3.41 o -6 4 2 48.72 44.18 1.70 o -5 4 2 56.51 47.47 1.48 o -4 4 2 76.01 95.04 1.76 o -3 4 2 60.91 68.92 0.82 o -2 4 2 217.12 261.92 8.29 o -1 4 2 233.56 229.74 1.73 o 0 4 2 73.29 76.28 0.73 o 1 4 2 19.70 18.39 0.59 o 2 4 2 132.02 124.90 1.19 o 3 4 2 42.03 42.74 0.70 o 4 4 2 25.99 25.28 1.15 o 5 4 2 482.73 388.96 3.91 o 6 4 2 0.94 1.52 0.68 o 7 4 2 33.08 42.80 1.82 o -7 5 2 20.96 22.03 1.54 o -6 5 2 53.16 48.07 1.69 o -5 5 2 76.37 75.12 1.88 o -4 5 2 49.29 60.00 1.54 o -3 5 2 128.00 135.20 2.05 o -2 5 2 18.69 15.88 0.48 o -1 5 2 71.77 70.32 0.80 o 0 5 2 866.92 926.92 18.70 o 1 5 2 2381.36 2020.71 419.77 o 2 5 2 107.62 121.22 1.79 o 3 5 2 21.26 28.57 1.14 o 4 5 2 0.65 2.00 0.57 o 5 5 2 211.38 210.53 3.04 o 6 5 2 0.57 0.99 1.00 o 7 5 2 18.80 20.07 1.53 o -7 6 2 181.23 184.44 3.49 o -6 6 2 66.97 69.32 2.14 o -5 6 2 70.48 62.51 1.95 o -4 6 2 59.95 59.68 1.65 o -3 6 2 20.74 24.74 1.11 o -2 6 2 37.43 35.15 1.17 o -1 6 2 338.81 354.36 4.52 o 0 6 2 89.76 101.53 1.79 o 1 6 2 36.11 37.32 1.20 o 2 6 2 303.41 313.34 3.20 o 3 6 2 11.93 11.04 0.72 o 4 6 2 2.50 2.17 0.70 o 5 6 2 53.32 53.68 1.79 o 6 6 2 48.25 46.90 1.94 o -6 7 2 96.98 95.22 2.50 o -5 7 2 190.27 186.99 3.16 o -4 7 2 9.68 11.56 1.05 o -3 7 2 30.05 29.34 1.28 o -2 7 2 0.41 1.20 0.51 o -1 7 2 82.81 77.72 1.78 o 0 7 2 13.35 15.74 0.99 o 1 7 2 93.09 96.51 2.02 o 2 7 2 53.46 47.56 1.53 o 3 7 2 389.52 398.57 4.06 o 4 7 2 756.18 781.02 8.47 o 5 7 2 19.08 19.80 1.41 o 6 7 2 19.70 20.80 1.56 o -5 8 2 18.91 21.62 1.45 o -4 8 2 5.28 4.42 0.79 o -3 8 2 39.47 40.83 1.58 o -2 8 2 80.12 79.27 2.05 o -1 8 2 15.84 17.21 1.14 o 0 8 2 0.27 0.15 0.77 o 1 8 2 3.15 4.35 0.64 o 2 8 2 73.00 74.48 1.94 o 3 8 2 133.17 134.02 2.62 o 4 8 2 312.71 307.90 4.09 o 5 8 2 16.32 13.20 1.08 o -4 9 2 39.19 40.18 1.78 o -3 9 2 1.09 1.25 1.08 o -2 9 2 369.25 371.23 4.41 o -1 9 2 69.48 73.79 2.13 o 0 9 2 31.11 29.05 1.58 o 1 9 2 10.16 9.53 0.87 o 2 9 2 0.89 2.08 0.71 o 3 9 2 17.30 16.41 1.46 o 4 9 2 2.53 -0.12 1.26 o -3 10 2 38.00 39.66 1.90 o -2 10 2 0.69 1.46 1.05 o -1 10 2 211.20 210.13 3.54 o 0 10 2 18.12 16.25 1.38 o 1 10 2 38.12 37.35 1.72 o 2 10 2 22.36 20.03 1.49 o 3 10 2 51.85 51.49 2.06 o -7 0 3 26.15 25.82 1.56 o -5 0 3 112.57 105.97 1.86 o -3 0 3 39.68 42.86 0.66 o -1 0 3 1005.03 929.82 5.62 o 1 0 3 121.21 124.66 7.23 o 3 0 3 7080.72 7586.42 16.95 o 5 0 3 345.65 354.17 3.44 o 7 0 3 28.71 28.00 1.54 o -8 1 3 51.07 54.26 1.99 o -7 1 3 28.93 28.37 1.48 o -6 1 3 522.76 540.65 6.38 o -5 1 3 637.60 643.37 8.76 o -4 1 3 186.86 172.19 1.19 o -3 1 3 0.01 1.80 0.21 o -2 1 3 2812.24 2784.80 26.05 o -1 1 3 126.12 121.66 1.68 o 0 1 3 992.91 1024.15 5.89 o 1 1 3 1008.51 923.02 80.23 o 2 1 3 613.26 650.37 12.39 o 3 1 3 35.48 33.45 0.55 o 4 1 3 25.40 16.92 0.54 o 5 1 3 125.85 122.62 2.13 o 6 1 3 28.53 29.70 1.31 o 7 1 3 1.15 0.57 1.08 o 8 1 3 17.82 30.38 1.71 o -8 2 3 1.64 2.26 0.74 o -7 2 3 0.00 -0.99 0.99 o -6 2 3 53.11 53.38 1.60 o -5 2 3 234.18 233.80 2.73 o -4 2 3 308.60 316.88 3.84 o -3 2 3 256.11 297.27 1.98 o -2 2 3 614.61 624.93 3.53 o -1 2 3 6517.33 5432.03 502.63 o 0 2 3 16593.21 13188.16 373.76 o 1 2 3 8.62 4.82 0.23 o 2 2 3 0.05 0.71 0.32 o 3 2 3 6.49 14.67 0.52 o 4 2 3 353.92 378.14 7.83 o 5 2 3 102.94 68.70 1.71 o 6 2 3 377.86 337.31 3.80 o 7 2 3 5.09 7.65 0.87 o 8 2 3 68.24 67.19 2.37 o -8 3 3 7.92 9.63 0.91 o -7 3 3 55.70 51.91 1.85 o -6 3 3 10.55 12.91 1.19 o -5 3 3 0.00 -0.68 0.68 o -4 3 3 134.45 139.80 1.17 o -3 3 3 111.81 127.25 1.56 o -2 3 3 279.46 334.72 2.49 o -1 3 3 466.63 455.43 22.68 o 0 3 3 4946.91 4467.46 457.28 o 1 3 3 465.09 472.94 28.94 o 2 3 3 1346.40 1319.78 13.80 o 3 3 3 86.50 80.98 2.48 o 4 3 3 34.67 36.22 1.23 o 5 3 3 96.21 93.53 2.02 o 6 3 3 64.16 61.01 1.82 o 7 3 3 16.24 18.26 1.39 o -8 4 3 48.75 58.03 2.11 o -7 4 3 5.84 7.19 0.84 o -6 4 3 244.59 249.41 3.43 o -5 4 3 2.37 2.49 0.53 o -4 4 3 520.37 571.25 8.30 o -3 4 3 221.36 250.57 3.57 o -2 4 3 207.16 202.51 5.52 o -1 4 3 59.52 60.10 1.60 o 0 4 3 686.56 655.46 81.34 o 1 4 3 24.53 29.33 0.86 o 2 4 3 5.12 4.86 0.39 o 3 4 3 27.48 27.44 0.63 o 4 4 3 90.70 83.42 1.81 o 5 4 3 104.05 87.98 2.10 o 6 4 3 6.25 5.36 0.73 o 7 4 3 1.72 0.73 1.13 o -7 5 3 0.65 1.15 1.14 o -6 5 3 25.44 27.71 1.47 o -5 5 3 1.56 0.34 0.97 o -4 5 3 39.13 44.64 1.41 o -3 5 3 18.46 22.43 0.97 o -2 5 3 0.10 1.39 0.72 o -1 5 3 135.56 141.17 5.74 o 0 5 3 0.10 -0.30 0.33 o 1 5 3 8.67 4.20 0.73 o 2 5 3 68.07 79.68 0.94 o 3 5 3 6.69 6.22 0.62 o 4 5 3 798.15 738.60 7.39 o 5 5 3 199.65 194.76 2.99 o 6 5 3 63.09 64.18 2.08 o 7 5 3 30.38 29.55 1.78 o -7 6 3 88.59 83.42 2.49 o -6 6 3 35.58 34.00 1.67 o -5 6 3 138.42 122.40 2.53 o -4 6 3 481.00 467.78 6.04 o -3 6 3 23.59 26.03 1.15 o -2 6 3 16.17 17.38 0.95 o -1 6 3 75.41 70.34 1.55 o 0 6 3 64.67 64.10 1.51 o 1 6 3 0.73 0.97 0.73 o 2 6 3 14.08 12.40 0.93 o 3 6 3 17.74 16.05 1.14 o 4 6 3 14.52 14.42 1.14 o 5 6 3 0.05 1.49 1.02 o 6 6 3 16.02 17.68 1.38 o -6 7 3 19.55 20.47 1.44 o -5 7 3 1.37 0.14 1.03 o -4 7 3 54.96 51.42 1.70 o -3 7 3 92.96 94.00 2.09 o -2 7 3 185.98 191.09 2.72 o -1 7 3 35.38 36.08 1.32 o 0 7 3 144.95 146.39 2.35 o 1 7 3 72.06 72.47 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