#------------------------------------------------------------------------------ #$Date: 2020-12-12 07:50:48 +0200 (Sat, 12 Dec 2020) $ #$Revision: 259830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243701.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243701 _cell_angle_alpha 90.000 _cell_angle_beta 98.827 _cell_angle_gamma 90.000 _cell_length_a 8.5410 _cell_length_b 14.0507 _cell_length_c 7.5137 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7686 _cod_data_source_file dx2033IIsup3.hkl _cod_data_source_block II _shelx_title ' h4cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.34 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 406.06 342.51 2.02 o 3 0 0 37.60 27.64 0.86 o 4 0 0 921.38 934.71 4.46 o 5 0 0 3.85 6.50 0.95 o 6 0 0 14.17 15.35 1.28 o 7 0 0 180.48 164.12 2.81 o 8 0 0 2.65 3.18 1.48 o 9 0 0 171.30 163.06 3.35 o 10 0 0 0.13 1.06 1.66 o 2 1 0 6923.44 7220.03 58.14 o 3 1 0 110.94 125.36 1.93 o 4 1 0 78.85 85.08 7.52 o 5 1 0 290.38 287.51 2.07 o 6 1 0 0.28 0.87 0.77 o 7 1 0 227.01 216.79 2.24 o 8 1 0 0.04 0.88 1.02 o 9 1 0 158.84 155.28 2.32 o 10 1 0 38.01 38.39 1.50 o 1 2 0 4214.17 4436.35 232.54 o 2 2 0 633.98 695.57 7.82 o 3 2 0 379.30 450.47 5.15 o 4 2 0 8.97 11.44 0.65 o 5 2 0 72.81 60.63 1.12 o 6 2 0 65.80 58.35 1.24 o 7 2 0 11.76 12.43 1.02 o 8 2 0 66.52 66.61 1.58 o 9 2 0 16.43 14.20 1.16 o 10 2 0 4.25 3.97 1.07 o 1 3 0 3095.31 3434.53 6.73 o 2 3 0 1138.23 1156.58 8.90 o 3 3 0 1491.28 1684.67 15.16 o 4 3 0 175.89 214.59 3.92 o 5 3 0 0.19 0.17 0.66 o 6 3 0 98.27 103.72 5.36 o 7 3 0 13.90 14.59 1.05 o 8 3 0 282.60 269.68 2.70 o 9 3 0 3.81 3.09 1.01 o 10 3 0 3.76 1.74 1.29 o 0 4 0 1249.33 1271.68 4.15 o 1 4 0 216.98 216.53 3.86 o 2 4 0 50.88 50.24 1.18 o 3 4 0 565.68 628.86 4.34 o 4 4 0 121.08 141.81 2.40 o 5 4 0 135.31 134.47 6.06 o 6 4 0 102.39 100.32 1.65 o 7 4 0 12.36 12.33 1.02 o 8 4 0 121.73 110.08 1.91 o 9 4 0 18.71 17.13 1.22 o 10 4 0 5.03 6.45 1.08 o 1 5 0 6.49 10.17 0.36 o 2 5 0 716.26 777.70 12.49 o 3 5 0 226.83 268.27 2.61 o 4 5 0 3.64 2.69 0.46 o 5 5 0 15.61 20.76 1.28 o 6 5 0 28.46 28.41 1.38 o 7 5 0 1.02 1.77 0.85 o 8 5 0 6.93 7.76 0.98 o 9 5 0 43.16 38.91 1.40 o 10 5 0 11.55 10.15 1.05 o 0 6 0 41.17 47.23 1.52 o 1 6 0 1014.71 1116.44 5.94 o 2 6 0 45.32 43.84 0.69 o 3 6 0 132.39 155.68 3.22 o 4 6 0 164.47 177.94 4.95 o 5 6 0 3.33 3.76 0.54 o 6 6 0 3.14 2.98 0.75 o 7 6 0 183.36 184.02 2.75 o 8 6 0 4.78 4.60 1.03 o 9 6 0 20.17 19.40 1.17 o 10 6 0 2.49 3.44 1.70 o 1 7 0 300.62 339.97 3.61 o 2 7 0 3.61 4.20 1.25 o 3 7 0 55.41 68.60 1.08 o 4 7 0 134.53 167.15 5.47 o 5 7 0 105.05 115.06 3.40 o 6 7 0 378.12 400.37 8.97 o 7 7 0 43.14 45.10 1.28 o 8 7 0 55.59 46.82 1.42 o 9 7 0 21.19 19.88 1.70 o 0 8 0 763.79 594.37 73.61 o 1 8 0 1611.37 1662.05 9.78 o 2 8 0 1.29 4.15 0.47 o 3 8 0 10.70 12.84 0.64 o 4 8 0 0.05 0.02 0.63 o 5 8 0 324.86 322.70 7.01 o 6 8 0 163.48 174.06 2.12 o 7 8 0 10.22 10.16 1.42 o 8 8 0 43.58 43.20 2.12 o 9 8 0 3.36 4.59 1.39 o 1 9 0 1.16 0.83 0.80 o 2 9 0 102.26 100.37 2.13 o 3 9 0 76.65 81.63 2.57 o 4 9 0 116.48 117.97 3.21 o 5 9 0 379.91 400.36 5.80 o 6 9 0 101.75 101.77 1.73 o 7 9 0 10.77 13.44 1.11 o 8 9 0 0.90 1.90 1.41 o 9 9 0 0.30 0.90 1.30 o 0 10 0 18.21 11.85 1.32 o 1 10 0 58.13 58.37 1.28 o 2 10 0 171.36 160.93 1.88 o 3 10 0 3.60 3.80 1.00 o 4 10 0 173.81 169.00 2.22 o 5 10 0 3.15 2.29 1.22 o 6 10 0 122.34 121.54 2.23 o 7 10 0 38.01 39.69 1.66 o 8 10 0 20.77 24.45 2.85 o 1 11 0 12.06 11.31 1.06 o 2 11 0 29.16 24.78 1.51 o 3 11 0 297.20 306.75 2.80 o 4 11 0 256.72 246.21 2.67 o 5 11 0 7.96 9.17 1.84 o 6 11 0 60.18 57.05 1.77 o 7 11 0 86.01 86.78 2.10 o 8 11 0 0.28 0.55 2.25 o 0 12 0 8.58 7.46 1.50 o 1 12 0 369.87 339.32 5.87 o 2 12 0 0.35 0.75 1.06 o 3 12 0 198.93 188.51 2.55 o 4 12 0 17.18 17.53 1.28 o 5 12 0 2.75 1.21 1.70 o 6 12 0 46.02 48.74 1.71 o 7 12 0 50.63 51.34 1.85 o 1 13 0 580.89 532.74 6.41 o 2 13 0 7.42 4.21 1.13 o 3 13 0 30.40 25.06 1.96 o 4 13 0 2.90 4.26 1.24 o 5 13 0 0.43 0.30 1.24 o 6 13 0 0.09 1.25 1.25 o 7 13 0 8.62 9.15 1.33 o 0 14 0 89.84 93.48 2.58 o 1 14 0 149.05 124.05 2.05 o 2 14 0 30.26 32.29 1.49 o 3 14 0 3.12 2.77 1.95 o 4 14 0 26.15 24.63 1.65 o 5 14 0 17.79 20.51 1.46 o 6 14 0 0.14 0.50 1.30 o 1 15 0 4.59 8.41 1.18 o 2 15 0 0.42 0.21 1.11 o 3 15 0 1.67 3.93 1.25 o 4 15 0 10.35 7.98 1.22 o 5 15 0 7.24 10.25 1.41 o 0 16 0 7.91 4.09 1.79 o 1 16 0 0.03 0.26 1.10 o 2 16 0 20.94 24.72 1.49 o 3 16 0 3.05 1.81 1.18 o 4 16 0 1.37 -0.07 1.24 o 1 17 0 0.81 -0.52 1.25 o 2 17 0 3.06 2.38 1.16 o 3 17 0 1.02 1.59 1.25 o 0 18 0 20.17 29.91 2.16 o -10 1 1 18.05 14.11 1.20 o -9 1 1 5.88 3.63 1.04 o -8 1 1 17.73 16.72 1.08 o -7 1 1 22.19 22.14 1.10 o -6 1 1 493.06 503.37 9.88 o -5 1 1 31.27 28.58 0.87 o -4 1 1 1531.13 1694.01 21.70 o -3 1 1 251.31 248.84 7.71 o -2 1 1 98.54 119.01 4.82 o -1 1 1 427.80 424.65 5.96 o 0 1 1 128.50 150.21 1.04 o 1 1 1 103.87 94.24 1.33 o 2 1 1 379.98 350.25 1.21 o 3 1 1 15.83 12.34 0.72 o 4 1 1 1.35 1.01 0.64 o 5 1 1 377.57 384.15 2.50 o 6 1 1 148.51 153.54 3.01 o 7 1 1 36.44 33.81 1.40 o 8 1 1 14.83 14.38 1.17 o 9 1 1 22.66 20.93 1.37 o 10 1 1 8.99 8.33 1.34 o -10 2 1 4.39 5.35 1.04 o -9 2 1 137.08 128.14 2.28 o -8 2 1 2.57 2.56 1.32 o -7 2 1 16.33 14.96 1.00 o -6 2 1 841.51 854.15 15.12 o -5 2 1 859.00 965.17 8.84 o -4 2 1 859.52 969.91 24.37 o -3 2 1 363.23 359.18 8.24 o -2 2 1 12.91 13.63 1.77 o -1 2 1 77.19 72.21 0.90 o 0 2 1 244.40 238.83 7.09 o 1 2 1 197.03 189.53 2.78 o 2 2 1 0.03 0.21 0.39 o 3 2 1 4.66 4.53 0.40 o 4 2 1 1140.98 1122.72 8.34 o 5 2 1 0.53 0.20 0.67 o 6 2 1 242.60 249.89 3.36 o 7 2 1 400.77 413.69 5.41 o 8 2 1 7.47 9.01 1.04 o 9 2 1 6.33 7.09 1.13 o 10 2 1 13.98 13.25 1.45 o -10 3 1 1.06 1.14 1.58 o -9 3 1 34.80 32.58 1.36 o -8 3 1 79.84 74.08 2.79 o -7 3 1 467.77 447.31 7.98 o -6 3 1 46.33 63.02 1.25 o -5 3 1 3.33 6.57 0.67 o -4 3 1 36.78 40.21 0.93 o -3 3 1 6212.46 7182.84 174.35 o -2 3 1 6.63 6.68 0.32 o -1 3 1 0.52 0.28 0.21 o 0 3 1 668.61 686.41 4.96 o 1 3 1 1088.29 1083.32 5.28 o 2 3 1 19.38 22.13 0.36 o 3 3 1 273.18 269.15 1.69 o 4 3 1 2289.79 2252.82 11.99 o 5 3 1 26.23 24.33 0.65 o 6 3 1 44.26 43.63 1.21 o 7 3 1 143.81 139.04 1.97 o 8 3 1 56.91 57.97 1.59 o 9 3 1 14.26 13.53 1.19 o 10 3 1 15.45 16.28 1.84 o -10 4 1 0.96 -1.32 1.94 o -9 4 1 31.40 30.56 1.27 o -8 4 1 111.89 102.60 1.83 o -7 4 1 114.29 116.80 4.00 o -6 4 1 10.10 11.24 0.82 o -5 4 1 590.27 649.28 7.89 o -4 4 1 305.34 316.33 3.83 o -3 4 1 279.17 311.76 4.69 o -2 4 1 0.16 0.16 0.23 o -1 4 1 85.62 75.11 1.08 o 0 4 1 290.48 297.54 3.78 o 1 4 1 91.76 94.55 1.13 o 2 4 1 0.55 0.17 0.23 o 3 4 1 2.72 3.14 0.33 o 4 4 1 538.36 554.98 5.86 o 5 4 1 4.30 3.20 0.66 o 6 4 1 208.24 217.41 2.11 o 7 4 1 0.52 1.57 0.94 o 8 4 1 65.60 63.86 1.76 o 9 4 1 20.32 16.51 1.15 o 10 4 1 3.38 5.23 1.20 o -10 5 1 6.91 5.54 1.01 o -9 5 1 14.86 11.80 1.13 o -8 5 1 102.66 109.74 1.85 o -7 5 1 309.93 317.36 2.68 o -6 5 1 0.40 0.27 0.71 o -5 5 1 109.68 117.07 2.17 o -4 5 1 213.24 273.83 4.26 o -3 5 1 41.01 51.93 0.67 o -2 5 1 1735.40 1838.08 14.88 o -1 5 1 1198.03 1241.92 3.68 o 0 5 1 149.60 158.39 0.96 o 1 5 1 63.88 64.73 0.91 o 2 5 1 1671.40 1732.04 4.06 o 3 5 1 193.23 192.73 6.66 o 4 5 1 8.61 6.79 0.64 o 5 5 1 0.01 -0.10 0.62 o 6 5 1 12.88 12.73 0.89 o 7 5 1 31.24 34.00 1.28 o 8 5 1 55.47 52.47 1.82 o 9 5 1 33.20 31.71 1.40 o 10 5 1 2.57 2.77 2.51 o -10 6 1 1.36 0.12 1.50 o -9 6 1 47.28 44.85 2.28 o -8 6 1 8.42 10.62 1.06 o -7 6 1 104.54 102.76 3.76 o -6 6 1 327.09 338.19 2.10 o -5 6 1 0.01 0.02 0.49 o -4 6 1 199.00 202.31 2.96 o -3 6 1 208.66 189.57 3.64 o -2 6 1 573.76 604.35 4.28 o -1 6 1 1704.45 1746.58 10.70 o 0 6 1 320.14 347.63 2.03 o 1 6 1 932.95 983.20 9.20 o 2 6 1 512.61 550.52 3.36 o 3 6 1 403.94 419.27 1.89 o 4 6 1 56.82 58.33 1.12 o 5 6 1 161.74 163.65 4.09 o 6 6 1 6.06 5.54 1.22 o 7 6 1 125.33 125.21 3.13 o 8 6 1 98.59 95.91 4.50 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1.97 1.43 o -6 11 1 4.91 4.89 1.53 o -5 11 1 251.38 234.51 4.29 o -4 11 1 239.73 237.14 2.60 o -3 11 1 35.91 39.81 4.36 o -2 11 1 573.32 527.70 3.35 o -1 11 1 148.52 133.97 5.94 o 0 11 1 140.54 137.35 1.82 o 1 11 1 5.51 3.88 0.95 o 2 11 1 332.94 308.40 2.64 o 3 11 1 369.43 360.67 3.01 o 4 11 1 5.76 5.38 1.16 o 5 11 1 7.77 8.41 1.20 o 6 11 1 25.83 28.44 1.53 o 7 11 1 1.50 1.19 1.14 o -8 12 1 0.63 1.11 2.37 o -7 12 1 0.47 0.33 1.32 o -6 12 1 22.10 22.73 1.40 o -5 12 1 14.14 12.99 1.30 o -4 12 1 59.59 55.06 2.12 o -3 12 1 31.80 27.57 1.69 o -2 12 1 176.43 160.94 2.13 o -1 12 1 77.23 70.91 1.58 o 0 12 1 168.69 172.32 2.42 o 1 12 1 99.60 104.50 1.78 o 2 12 1 0.83 0.09 1.06 o 3 12 1 152.93 144.09 2.10 o 4 12 1 0.37 0.23 1.17 o 5 12 1 63.27 60.48 3.38 o 6 12 1 23.88 18.07 1.47 o 7 12 1 10.00 8.23 1.49 o -7 13 1 0.16 -0.15 1.32 o -6 13 1 11.27 10.94 1.37 o -5 13 1 1.23 -0.01 1.23 o -4 13 1 1.78 0.86 1.15 o -3 13 1 127.20 135.13 3.82 o -2 13 1 61.09 60.45 1.59 o -1 13 1 31.03 29.07 2.14 o 0 13 1 21.93 21.63 1.23 o 1 13 1 21.51 16.75 1.20 o 2 13 1 8.30 8.51 1.24 o 3 13 1 87.75 84.88 1.86 o 4 13 1 32.87 31.47 1.44 o 5 13 1 0.14 -0.29 1.14 o 6 13 1 2.19 2.51 1.33 o 7 13 1 6.32 7.61 1.89 o -6 14 1 36.12 47.23 1.90 o -5 14 1 7.22 7.74 1.35 o -4 14 1 11.91 11.77 1.32 o -3 14 1 172.57 164.09 4.60 o -2 14 1 7.86 9.49 1.20 o -1 14 1 24.01 27.45 1.37 o 0 14 1 73.01 65.66 1.71 o 1 14 1 135.23 121.79 2.02 o 2 14 1 0.12 -0.31 1.03 o 3 14 1 25.76 26.75 1.43 o 4 14 1 103.74 105.02 2.11 o 5 14 1 1.23 0.22 1.24 o 6 14 1 4.85 5.83 1.44 o -6 15 1 1.01 2.43 1.98 o -5 15 1 0.91 -0.43 1.25 o -4 15 1 20.52 20.10 1.37 o -3 15 1 1.21 1.86 1.11 o -2 15 1 5.50 3.45 1.13 o -1 15 1 15.23 15.85 1.26 o 0 15 1 23.45 19.77 1.30 o 1 15 1 9.20 9.45 1.26 o 2 15 1 35.11 40.89 2.43 o 3 15 1 0.32 0.41 1.19 o 4 15 1 2.32 -0.33 1.26 o 5 15 1 3.32 1.49 1.33 o 6 15 1 1.01 1.50 1.45 o -5 16 1 5.28 5.89 2.06 o -4 16 1 10.04 7.70 1.21 o -3 16 1 0.79 1.93 1.23 o -2 16 1 0.02 -0.47 1.20 o -1 16 1 1.63 1.44 1.12 o 0 16 1 14.58 17.18 1.28 o 1 16 1 13.16 13.75 1.31 o 2 16 1 1.00 3.17 1.27 o 3 16 1 10.03 8.88 1.23 o 4 16 1 1.20 -0.10 1.37 o 5 16 1 0.26 -0.51 1.72 o -4 17 1 0.00 -1.67 1.83 o -3 17 1 45.38 42.64 4.12 o -2 17 1 2.30 2.85 1.34 o -1 17 1 2.69 1.74 1.29 o 0 17 1 59.21 59.22 5.05 o 1 17 1 20.36 23.06 1.46 o 2 17 1 0.19 0.05 1.13 o 3 17 1 0.01 -1.73 1.73 o -10 0 2 10.79 18.63 1.87 o -9 0 2 219.67 218.66 3.69 o -8 0 2 50.34 46.56 2.06 o -7 0 2 4.92 6.15 1.34 o -6 0 2 433.54 363.23 3.74 o -5 0 2 90.82 107.12 1.98 o -4 0 2 399.82 424.63 3.18 o -3 0 2 662.77 701.26 3.47 o -2 0 2 1622.76 1608.09 4.74 o -1 0 2 6276.36 6163.98 35.02 o 0 0 2 637.86 750.52 3.17 o 1 0 2 45086.24 42658.69 113.25 o 2 0 2 0.23 0.54 0.65 o 3 0 2 344.33 361.55 3.57 o 4 0 2 90.21 92.13 2.32 o 5 0 2 208.25 188.57 1.86 o 6 0 2 40.90 39.25 1.18 o 7 0 2 53.05 51.17 1.83 o 8 0 2 11.46 12.08 1.14 o 9 0 2 0.21 0.71 1.47 o -10 1 2 5.19 5.15 1.03 o -9 1 2 103.07 105.07 1.95 o -8 1 2 384.14 363.48 7.79 o -7 1 2 51.91 49.19 1.30 o -6 1 2 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