#------------------------------------------------------------------------------ #$Date: 2022-04-01 05:08:47 +0300 (Fri, 01 Apr 2022) $ #$Revision: 274190 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244065.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_2244065 _cell_angle_alpha 90.000 _cell_angle_beta 109.762 _cell_angle_gamma 90.000 _cell_length_a 19.6562 _cell_length_b 7.5587 _cell_length_c 26.4903 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.7124 _cod_data_source_file jq2014Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 536.75 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 12 0 0 392.96 378.10 28.02 o 14 0 0 2311.36 2524.14 43.89 o 16 0 0 14405.18 15657.67 75.28 o 18 0 0 9.67 21.94 28.69 o 20 0 0 473.57 447.30 31.73 o 22 0 0 60.00 140.77 32.41 o 24 0 0 27.66 17.71 25.53 o 3 1 0 1601.11 1730.81 87.10 o 5 1 0 4854.52 4631.71 77.98 o 7 1 0 1788.56 1585.99 46.25 o 9 1 0 829.86 691.72 37.81 o 11 1 0 479.08 507.06 34.10 o 13 1 0 25.44 0.34 31.73 o 15 1 0 7.17 16.26 21.33 o 17 1 0 1043.40 1008.14 23.75 o 19 1 0 437.08 481.70 24.82 o 21 1 0 22.24 29.33 23.85 o 23 1 0 1.25 8.66 23.97 o 25 1 0 45.50 55.49 21.01 o 0 2 0 17553.29 15986.48 140.10 o 2 2 0 11751.41 11370.69 438.36 o 4 2 0 20.98 62.89 47.59 o 6 2 0 5965.81 6287.91 96.89 o 8 2 0 2898.61 2800.63 59.08 o 10 2 0 5211.54 5145.52 62.45 o 12 2 0 43.30 73.59 39.84 o 14 2 0 1036.00 990.15 39.84 o 16 2 0 1303.11 1310.44 60.77 o 18 2 0 2195.14 2273.80 94.19 o 20 2 0 5.02 -18.90 26.85 o 22 2 0 37.65 66.11 28.16 o 24 2 0 21.37 61.57 22.29 o 1 3 0 257.56 203.71 28.96 o 3 3 0 11441.28 10971.27 152.25 o 5 3 0 17546.72 14842.73 210.65 o 7 3 0 1020.84 1031.67 65.83 o 9 3 0 1431.00 1467.16 61.10 o 11 3 0 58.58 106.34 42.20 o 13 3 0 838.79 881.78 47.26 o 15 3 0 324.48 396.67 45.57 o 17 3 0 119.93 143.80 23.92 o 19 3 0 239.29 227.81 30.89 o 21 3 0 48.32 80.13 24.70 o 23 3 0 26.66 47.28 28.99 o 0 4 0 327.55 301.47 34.43 o 2 4 0 11141.63 10797.50 63.64 o 4 4 0 667.57 704.55 73.59 o 10 4 0 226.85 180.27 57.39 o 12 4 0 15.09 23.29 53.34 o 14 4 0 14.69 22.28 48.95 o 16 4 0 19.77 10.47 50.64 o 18 4 0 220.89 218.44 22.40 o 20 4 0 330.20 342.66 27.32 o 22 4 0 289.19 234.12 22.57 o 1 5 0 916.51 962.88 28.84 o 3 5 0 337.33 295.82 27.34 o 5 5 0 4982.79 4699.56 52.33 o 15 5 0 141.01 124.22 53.32 o 17 5 0 101.60 108.25 19.65 o 19 5 0 54.55 68.87 21.88 o 21 5 0 207.65 150.49 26.17 o 0 6 0 244.71 204.58 32.75 o 2 6 0 303.40 287.67 27.89 o 4 6 0 865.12 875.01 72.75 o 6 6 0 265.77 235.30 28.69 o 8 6 0 0.85 1.69 26.67 o 10 6 0 9.17 16.88 34.10 o 12 6 0 1.43 31.06 30.38 o 14 6 0 39.12 30.05 31.73 o 16 6 0 9.85 36.81 22.40 o 18 6 0 318.80 355.28 42.87 o 20 6 0 28.57 37.80 28.68 o 1 7 0 11.71 24.99 28.09 o 3 7 0 235.69 241.93 26.38 o 5 7 0 323.77 372.02 37.13 o 7 7 0 97.95 121.53 28.69 o 9 7 0 6.45 -1.69 30.72 o 11 7 0 1.72 -30.72 30.72 o 13 7 0 31.86 34.43 32.07 o 15 7 0 119.68 116.04 26.00 o 17 7 0 27.95 40.23 30.64 o 19 7 0 27.07 24.70 29.93 o 0 8 0 788.97 793.04 51.99 o 2 8 0 31.24 44.44 26.71 o 4 8 0 20.40 14.85 35.78 o 6 8 0 11.40 19.58 36.46 o 8 8 0 458.68 464.86 35.11 o 10 8 0 5.57 23.93 22.96 o 12 8 0 0.40 8.04 26.28 o 14 8 0 19.39 37.62 32.24 o 16 8 0 11.34 41.52 49.96 o 1 9 0 1.70 -4.08 23.40 o 3 9 0 29.35 -0.25 26.71 o 5 9 0 15.66 15.56 29.24 o 7 9 0 13.02 19.58 28.41 o 9 9 0 10.00 13.08 30.78 o 11 9 0 0.53 47.17 27.58 o 13 9 0 0.83 26.62 29.44 o 0 10 0 11.83 10.81 42.71 o 2 10 0 89.98 80.76 32.72 o 4 10 0 2.87 11.04 32.58 o 6 10 0 3.59 30.91 33.18 o 8 10 0 13.99 5.40 48.61 o -26 1 1 81.08 95.87 50.30 o -24 1 1 78.53 94.35 21.98 o -22 1 1 244.66 248.30 28.53 o -20 1 1 25.74 31.81 23.20 o -18 1 1 43.08 48.50 23.12 o -16 1 1 1869.91 1786.97 118.49 o -14 1 1 1119.14 999.94 31.40 o -12 1 1 1723.15 1445.21 38.49 o -10 1 1 673.51 613.73 34.77 o 0 1 1 1990.64 2066.48 64.74 o 2 1 1 59.89 89.41 50.72 o 4 1 1 38314.68 39502.11 1733.51 o 6 1 1 9167.22 9132.43 85.41 o 8 1 1 5122.49 4379.87 54.35 o 10 1 1 11.42 7.43 33.42 o 12 1 1 389.46 378.28 24.08 o 14 1 1 4506.72 4045.99 31.20 o 16 1 1 7.81 44.12 25.49 o 18 1 1 299.57 389.18 21.77 o 20 1 1 7.23 29.91 23.52 o 22 1 1 0.01 21.61 24.82 o 24 1 1 34.06 35.81 27.98 o -25 2 1 16.95 32.07 20.81 o -23 2 1 2.62 19.16 18.80 o -21 2 1 431.24 421.05 24.08 o -19 2 1 0.79 -10.76 25.75 o -17 2 1 2510.27 2719.27 49.29 o -15 2 1 2984.72 3116.61 49.96 o -13 2 1 802.88 788.27 44.90 o -11 2 1 1.24 26.33 33.42 o -9 2 1 1078.94 1028.63 44.90 o -7 2 1 537.07 642.43 53.68 o -5 2 1 3570.37 4146.93 112.75 o -1 2 1 69490.96 68768.70 240.03 o 1 2 1 136962.58 136362.78 307.81 o 3 2 1 5192.21 5841.81 268.89 o 5 2 1 3170.86 3741.64 202.55 o 7 2 1 2738.23 3336.04 65.49 o 9 2 1 244.59 180.61 35.78 o 11 2 1 1026.48 1102.56 40.85 o 13 2 1 501.28 509.08 37.13 o 15 2 1 1048.00 1111.73 24.97 o 17 2 1 8.34 50.66 25.14 o 19 2 1 7.09 13.48 23.77 o 21 2 1 754.89 833.50 28.07 o 23 2 1 33.53 45.66 27.15 o 25 2 1 1.54 14.88 22.80 o -24 3 1 29.52 39.08 20.83 o -22 3 1 22.63 45.82 19.29 o -20 3 1 183.63 175.42 22.07 o -18 3 1 55.86 60.79 25.66 o -16 3 1 322.06 331.85 45.91 o -14 3 1 1406.06 1503.95 52.66 o -12 3 1 1297.32 1408.75 50.64 o -10 3 1 1007.09 1153.20 57.39 o -8 3 1 383.84 400.72 61.78 o -2 3 1 1633.02 1504.08 37.40 o 0 3 1 11.35 20.93 38.15 o 2 3 1 4416.91 4315.23 168.46 o 4 3 1 814.32 859.02 69.37 o 6 3 1 353.56 469.32 38.29 o 8 3 1 529.00 592.13 49.29 o 10 3 1 1134.73 1213.63 51.65 o 12 3 1 369.07 353.79 43.55 o 14 3 1 1011.68 988.80 43.89 o 16 3 1 0.78 17.53 22.36 o 18 3 1 266.54 338.33 28.47 o 20 3 1 54.83 34.07 26.43 o 22 3 1 104.73 95.45 23.22 o 24 3 1 106.63 92.52 23.77 o -23 4 1 86.51 86.93 22.20 o -21 4 1 233.33 250.17 30.02 o -19 4 1 1.41 8.90 18.57 o -17 4 1 74.08 60.77 35.75 o -15 4 1 93.94 107.98 33.87 o -13 4 1 3889.31 3648.90 288.13 o -11 4 1 97.60 134.15 41.98 o -5 4 1 838.94 721.43 37.81 o -3 4 1 2332.43 2108.38 39.35 o -1 4 1 7575.48 7090.55 73.93 o 1 4 1 3309.79 2928.13 38.21 o 3 4 1 39965.05 40479.15 217.41 o 5 4 1 2320.72 2329.30 183.14 o 7 4 1 2692.86 2345.22 89.12 o 9 4 1 3848.44 3442.38 85.07 o 11 4 1 119.83 113.09 47.60 o 13 4 1 408.24 443.93 53.34 o 15 4 1 8.38 2.00 23.61 o 17 4 1 6.12 17.99 24.22 o 19 4 1 2712.66 2924.78 69.37 o 21 4 1 6.16 6.44 24.90 o 23 4 1 47.49 58.57 22.30 o -22 5 1 71.25 43.83 22.78 o -20 5 1 0.01 8.40 22.54 o -18 5 1 167.50 142.77 21.14 o -16 5 1 249.82 211.33 31.40 o -14 5 1 736.25 811.22 38.82 o -12 5 1 2.94 1.35 28.69 o -10 5 1 118.47 113.77 27.01 o -8 5 1 45.60 54.69 27.68 o -6 5 1 0.87 13.84 33.08 o -4 5 1 847.94 858.23 29.28 o -2 5 1 1191.18 1111.58 30.82 o 0 5 1 1624.63 1721.35 33.46 o 2 5 1 2853.90 2946.79 38.45 o 4 5 1 794.99 799.74 72.08 o 14 5 1 3.71 12.04 44.07 o 16 5 1 163.74 110.43 24.52 o 18 5 1 67.90 60.70 25.33 o 20 5 1 33.89 45.73 22.54 o 22 5 1 29.46 34.71 24.47 o -21 6 1 118.86 120.10 26.60 o -19 6 1 115.59 130.66 30.32 o -17 6 1 503.96 478.16 32.24 o -15 6 1 78.12 78.66 32.07 o -13 6 1 5.14 14.52 30.38 o -11 6 1 119.53 127.95 35.78 o -9 6 1 19.93 35.11 27.68 o -7 6 1 517.10 552.63 30.05 o -5 6 1 52.09 77.98 33.42 o -3 6 1 15.80 19.96 22.27 o -1 6 1 0.33 -1.75 24.22 o 1 6 1 432.55 458.27 27.44 o 3 6 1 1584.06 1517.12 34.16 o 5 6 1 613.53 601.73 33.27 o 7 6 1 7.15 -26.67 27.34 o 9 6 1 883.83 954.02 39.84 o 11 6 1 311.58 295.39 30.38 o 13 6 1 0.07 -1.01 30.21 o 15 6 1 164.91 165.59 24.66 o 17 6 1 28.93 31.19 25.71 o 19 6 1 9.67 30.75 27.50 o 21 6 1 1.12 65.49 38.49 o -18 7 1 136.66 121.58 28.88 o -16 7 1 288.95 268.64 27.59 o -14 7 1 4.82 -25.66 31.06 o -12 7 1 2.52 12.83 37.13 o -10 7 1 9.17 -15.87 36.46 o -8 7 1 293.50 323.07 36.80 o -6 7 1 9.86 33.76 35.45 o -4 7 1 524.58 550.18 27.53 o -2 7 1 171.62 191.14 24.52 o 0 7 1 1211.90 1318.51 55.53 o 2 7 1 354.01 355.05 27.97 o 4 7 1 599.87 669.79 34.18 o 6 7 1 419.13 480.73 38.15 o 8 7 1 58.27 67.18 36.12 o 10 7 1 11.30 -9.79 30.72 o 12 7 1 5.74 -11.82 23.20 o 14 7 1 132.07 167.09 29.20 o 16 7 1 51.04 72.25 26.87 o 18 7 1 38.78 77.46 32.31 o -17 8 1 48.26 54.01 40.51 o -15 8 1 45.28 65.17 25.29 o -13 8 1 2.93 -25.71 25.71 o -11 8 1 27.89 28.36 40.51 o -9 8 1 245.72 258.59 40.17 o -7 8 1 214.80 171.49 33.08 o -5 8 1 77.83 120.18 30.38 o -3 8 1 224.65 227.84 28.84 o -1 8 1 167.04 159.50 27.62 o 1 8 1 36.13 32.86 24.56 o 3 8 1 33.36 40.44 22.75 o 5 8 1 53.81 40.32 26.37 o 7 8 1 81.12 38.47 23.52 o 9 8 1 4.01 12.88 27.68 o 11 8 1 1.27 -4.05 25.38 o 13 8 1 21.94 43.81 30.05 o 15 8 1 4.32 -19.80 25.05 o -12 9 1 112.29 43.85 32.69 o -10 9 1 0.20 12.84 45.91 o -8 9 1 14.66 41.45 29.36 o -6 9 1 82.99 79.97 28.63 o -4 9 1 162.85 194.71 29.46 o -2 9 1 108.98 99.87 26.23 o 0 9 1 32.57 32.26 24.26 o 2 9 1 99.10 88.54 23.50 o 4 9 1 0.27 2.85 29.00 o 6 9 1 20.76 15.70 28.88 o 8 9 1 10.64 5.58 29.72 o 10 9 1 25.91 39.18 31.38 o 12 9 1 4.09 39.04 46.92 o -7 10 1 32.98 23.95 33.28 o -5 10 1 0.57 13.68 52.66 o -3 10 1 8.43 46.12 31.98 o -1 10 1 7.14 -1.66 28.58 o 1 10 1 43.84 41.09 29.40 o 3 10 1 0.80 4.75 34.56 o 5 10 1 1.55 15.27 34.85 o 7 10 1 39.29 47.30 29.84 o -26 0 2 93.44 108.18 30.58 o -24 0 2 5.17 24.49 33.08 o -22 0 2 297.70 312.70 79.00 o -20 0 2 941.52 918.24 34.10 o -18 0 2 2872.45 3103.45 45.91 o -16 0 2 5466.88 5156.99 46.92 o -2 0 2 6203.07 5969.85 381.81 o 0 0 2 3409.90 3774.57 102.29 o 2 0 2 28465.61 26701.26 635.34 o 4 0 2 4974.80 5532.73 75.62 o 6 0 2 15839.91 14782.98 89.80 o 8 0 2 11853.24 11965.47 77.65 o 10 0 2 2973.80 2297.29 39.16 o 12 0 2 2399.36 2479.92 42.87 o 14 0 2 64.80 115.46 27.34 o 16 0 2 222.07 278.17 29.37 o 18 0 2 3893.36 4256.31 50.64 o 20 0 2 555.42 555.33 33.42 o 22 0 2 610.97 712.31 45.57 o 24 0 2 31.51 39.50 37.47 o -25 1 2 70.89 72.02 20.81 o -23 1 2 21.46 29.95 18.19 o -21 1 2 265.18 297.41 22.14 o -19 1 2 48.12 82.96 21.04 o -17 1 2 1708.70 1581.60 35.78 o -15 1 2 0.30 -27.34 33.08 o -13 1 2 193.94 177.91 32.41 o -3 1 2 55.55 65.05 41.71 o -1 1 2 54.54 65.45 31.37 o 1 1 2 1177.43 1371.13 39.66 o 3 1 2 34.78 50.57 27.07 o 5 1 2 32397.26 32120.51 221.80 o 7 1 2 17430.50 16473.42 1286.38 o 9 1 2 235.58 196.12 22.29 o 11 1 2 334.44 306.19 20.26 o 13 1 2 67.39 81.82 20.99 o 15 1 2 182.21 162.60 20.40 o 17 1 2 150.97 139.30 25.42 o 19 1 2 17.24 59.85 23.58 o 21 1 2 10.39 36.71 24.31 o 23 1 2 15.41 36.71 30.53 o 25 1 2 5.93 66.68 38.65 o -24 2 2 0.87 20.67 21.87 o -22 2 2 179.87 201.64 19.37 o -20 2 2 1486.42 1424.45 45.95 o -18 2 2 68.38 91.82 35.11 o -16 2 2 1130.69 1096.15 41.52 o -14 2 2 7804.16 7861.75 68.19 o -12 2 2 1410.84 1361.49 47.26 o -10 2 2 1713.68 1609.62 44.22 o -8 2 2 14206.90 14144.93 118.16 o -6 2 2 1950.06 1772.19 117.31 o -4 2 2 11176.82 10940.21 79.67 o -2 2 2 4245.52 4170.47 339.28 o 0 2 2 38272.93 38011.59 459.63 o 2 2 2 288098.06 312155.62 25152.33 o 4 2 2 256.77 262.85 35.37 o 6 2 2 813.87 830.50 63.47 o 8 2 2 2028.00 2497.48 50.98 o 10 2 2 1712.05 1494.84 43.55 o 12 2 2 479.00 488.13 22.47 o 14 2 2 570.95 660.53 25.59 o 16 2 2 5.99 24.42 21.82 o 18 2 2 1092.29 1176.34 29.71 o 20 2 2 0.08 34.74 23.93 o 22 2 2 5.22 64.37 30.51 o 24 2 2 0.16 55.27 32.82 o -25 3 2 71.72 74.67 23.56 o -23 3 2 152.40 188.24 23.50 o -21 3 2 38.18 82.68 19.44 o -19 3 2 133.00 170.36 20.76 o -17 3 2 145.81 208.12 61.95 o -15 3 2 391.49 343.91 37.30 o -13 3 2 3605.34 3866.39 65.15 o -11 3 2 0.07 0.34 44.56 o -9 3 2 170.76 192.01 37.37 o -5 3 2 11309.13 10401.42 69.88 o -3 3 2 15468.21 14372.40 708.00 o -1 3 2 388.46 389.58 38.15 o 1 3 2 3165.91 3240.74 113.09 o 3 3 2 4689.18 5202.51 522.75 o 5 3 2 973.07 733.50 37.92 o 7 3 2 2761.72 2866.03 235.30 o 9 3 2 86.61 82.71 43.89 o 11 3 2 0.21 -13.17 41.86 o 13 3 2 219.73 212.59 23.00 o 15 3 2 1493.96 1562.23 27.48 o 17 3 2 183.90 182.76 24.63 o 19 3 2 56.47 77.79 25.21 o 21 3 2 311.73 316.16 27.20 o 23 3 2 11.23 10.08 26.91 o -24 4 2 27.31 0.59 24.26 o -22 4 2 16.65 17.58 22.24 o -20 4 2 5.59 29.11 21.88 o -18 4 2 0.63 1.37 22.69 o -16 4 2 19.81 4.56 21.69 o -14 4 2 1585.93 1474.75 116.30 o -12 4 2 363.72 377.90 46.76 o -10 4 2 81.94 98.58 27.68 o -8 4 2 148.84 187.36 27.34 o -6 4 2 21.57 27.68 26.67 o -4 4 2 91.09 115.79 35.11 o -2 4 2 701.55 676.26 29.66 o 0 4 2 2444.33 2373.92 48.95 o 2 4 2 428.00 434.14 46.59 o 4 4 2 2316.46 2298.32 198.50 o 6 4 2 1180.42 1216.81 71.06 o 8 4 2 46.59 39.16 41.86 o 10 4 2 404.05 400.04 48.61 o 12 4 2 440.00 379.45 51.65 o 14 4 2 148.28 214.22 26.50 o 16 4 2 0.28 15.49 27.68 o 18 4 2 12.72 9.76 24.84 o 20 4 2 36.43 8.49 27.50 o 22 4 2 13.91 28.03 28.03 o -23 5 2 17.73 28.28 23.86 o -21 5 2 0.13 45.92 23.81 o -19 5 2 1.46 14.30 31.78 o -17 5 2 363.38 431.10 37.81 o -15 5 2 172.25 200.19 30.05 o -13 5 2 1209.93 1380.73 41.52 o -11 5 2 5.21 -8.44 27.34 o -9 5 2 4.38 10.13 27.01 o -7 5 2 635.12 588.42 34.77 o -5 5 2 448.53 484.44 29.37 o -3 5 2 5856.64 5736.75 194.58 o -1 5 2 553.41 535.89 27.38 o 1 5 2 424.08 424.60 26.72 o 3 5 2 665.27 624.20 48.95 o 5 5 2 4334.33 4489.24 96.21 o 9 5 2 1.35 -4.05 68.19 o 11 5 2 5.41 5.06 62.79 o 13 5 2 1.59 13.17 25.09 o 15 5 2 298.61 290.36 55.03 o 17 5 2 0.03 18.74 23.70 o 19 5 2 0.48 15.22 29.41 o 21 5 2 19.07 7.41 22.29 o -20 6 2 66.47 92.06 25.16 o -18 6 2 11.25 17.89 33.76 o -16 6 2 34.57 44.90 32.41 o -14 6 2 1.19 13.17 31.06 o -12 6 2 550.20 666.40 37.47 o -10 6 2 9.72 -12.15 33.76 o -8 6 2 73.73 111.40 33.76 o -6 6 2 16.58 59.42 34.43 o -4 6 2 19.02 27.76 26.68 o -2 6 2 30.30 37.84 20.70 o 0 6 2 858.19 822.08 29.13 o 2 6 2 918.49 839.57 29.70 o 4 6 2 3011.85 3015.27 108.87 o 6 6 2 131.68 139.58 27.24 o 10 6 2 1150.45 1101.55 32.41 o 12 6 2 8.36 64.82 35.11 o 14 6 2 23.55 5.74 30.05 o 16 6 2 36.51 41.86 32.75 o 18 6 2 12.06 19.01 26.69 o 20 6 2 93.52 91.86 29.51 o -19 7 2 0.60 18.86 34.60 o -17 7 2 24.68 30.72 36.80 o -15 7 2 0.31 -15.19 33.08 o -13 7 2 0.03 9.11 31.06 o -11 7 2 81.92 76.63 31.06 o -9 7 2 9.77 -7.76 29.71 o -7 7 2 0.54 37.81 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