#------------------------------------------------------------------------------ #$Date: 2022-08-24 04:30:33 +0300 (Wed, 24 Aug 2022) $ #$Revision: 277366 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244149.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_2244149 _cell_angle_alpha 90.000 _cell_angle_beta 100.729 _cell_angle_gamma 90.000 _cell_length_a 18.6588 _cell_length_b 5.4739 _cell_length_c 35.5689 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8127 _cod_data_source_file pk2666Isup2.hkl _cod_data_source_block I _shelx_title ' 9_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.38 _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 2 0 0 15793.29 14881.53 277.40 o 4 0 0 9772.14 9447.98 176.96 o 6 0 0 11706.61 10645.20 199.87 o 8 0 0 2344.64 2567.94 62.58 o 10 0 0 13901.42 14421.65 272.06 o 12 0 0 1974.32 2274.13 38.92 o 14 0 0 2007.00 1978.53 26.75 o 16 0 0 4737.33 4681.26 68.23 o 18 0 0 1556.56 1587.41 41.35 o 20 0 0 157.31 147.65 8.73 o 22 0 0 460.74 382.25 12.14 o 1 1 0 6865.62 6495.91 70.29 o 3 1 0 12869.48 12673.08 236.88 o 5 1 0 12770.05 12231.83 132.85 o 7 1 0 302.69 329.71 6.01 o 9 1 0 130.35 119.74 3.59 o 11 1 0 580.50 622.37 14.71 o 13 1 0 674.03 651.97 7.87 o 15 1 0 95.47 89.93 3.35 o 17 1 0 763.08 828.91 30.61 o 19 1 0 227.34 232.60 10.37 o 21 1 0 15.83 15.33 1.59 o 0 2 0 4199.76 3798.43 61.97 o 2 2 0 982.99 1028.79 16.72 o 4 2 0 7403.70 7611.62 101.96 o 6 2 0 1526.55 1571.42 52.29 o 8 2 0 7061.12 7545.77 137.85 o 10 2 0 8.25 8.92 1.39 o 12 2 0 1198.54 1238.00 13.52 o 14 2 0 18.77 17.73 1.41 o 16 2 0 111.43 118.87 6.12 o 18 2 0 82.58 87.32 4.79 o 20 2 0 238.02 244.99 7.77 o 1 3 0 139.43 169.62 7.52 o 3 3 0 2687.35 2651.81 62.69 o 5 3 0 4.33 7.24 1.25 o 7 3 0 23.46 33.65 2.93 o 9 3 0 76.23 79.24 2.41 o 11 3 0 279.07 254.56 4.91 o 13 3 0 48.47 37.34 3.48 o 15 3 0 4.51 2.47 4.02 o 17 3 0 17.62 24.64 3.28 o 19 3 0 297.97 321.02 11.45 o 0 4 0 3.90 4.89 2.23 o 2 4 0 171.97 197.90 5.57 o 4 4 0 39.06 34.73 2.44 o 6 4 0 366.95 383.30 8.45 o 8 4 0 527.23 499.80 10.28 o 10 4 0 329.41 319.54 7.07 o 12 4 0 0.00 1.77 1.39 o 14 4 0 116.75 140.37 12.22 o 16 4 0 155.17 124.76 8.85 o 18 4 0 29.04 28.64 1.96 o 1 5 0 232.91 233.16 7.55 o 3 5 0 31.09 28.40 2.94 o 5 5 0 0.44 -0.87 1.87 o 7 5 0 42.16 46.88 3.55 o 9 5 0 56.06 62.30 3.24 o 11 5 0 53.02 50.72 4.08 o 13 5 0 27.80 21.28 3.22 o 2 6 0 2751.71 2844.14 103.20 o 4 6 0 12.28 10.28 1.70 o 6 6 0 4.96 3.88 1.38 o 8 6 0 236.84 263.33 9.29 o 10 6 0 249.18 271.13 8.54 o -22 1 1 9.31 18.74 2.66 o -20 1 1 136.47 138.65 4.65 o -18 1 1 0.97 3.00 2.20 o -16 1 1 1580.40 1583.25 72.95 o -14 1 1 89.32 100.55 2.67 o -12 1 1 1149.92 1156.79 13.13 o -10 1 1 2310.07 2460.61 35.67 o -8 1 1 29804.19 31299.11 414.48 o -6 1 1 88.94 70.73 1.96 o -4 1 1 32973.71 32142.09 424.08 o -2 1 1 2915.16 2769.54 30.35 o 0 1 1 1.90 8.85 2.20 o 2 1 1 34480.69 34754.72 458.75 o 4 1 1 28150.74 28007.53 522.52 o 6 1 1 359.35 309.11 4.63 o 8 1 1 1605.65 1535.62 22.87 o 10 1 1 153.18 89.23 3.22 o 12 1 1 22.31 39.94 1.58 o 14 1 1 2198.21 2221.34 20.75 o 16 1 1 10.34 15.30 2.96 o 18 1 1 1021.08 1078.75 41.82 o 20 1 1 5.88 9.96 2.24 o 22 1 1 259.93 263.58 9.10 o -21 2 1 235.18 255.39 6.41 o -19 2 1 52.40 55.46 3.75 o -17 2 1 238.39 253.60 8.85 o -15 2 1 55.12 60.13 6.43 o -13 2 1 2073.99 2028.59 21.04 o -11 2 1 8.98 6.33 0.92 o -9 2 1 3288.93 3139.83 64.49 o -7 2 1 3114.12 3449.38 48.02 o -5 2 1 3384.93 3449.55 65.92 o -3 2 1 1870.24 1928.82 22.26 o -1 2 1 861.46 783.66 9.77 o 1 2 1 234.88 199.10 2.73 o 3 2 1 46.53 40.91 1.63 o 5 2 1 2259.98 2358.43 46.08 o 7 2 1 38.84 33.72 9.22 o 9 2 1 7234.87 6819.17 133.46 o 11 2 1 1565.72 1710.79 17.83 o 13 2 1 152.36 145.34 3.86 o 15 2 1 726.04 710.59 15.42 o 17 2 1 413.81 383.34 11.15 o 19 2 1 55.47 36.94 3.12 o 21 2 1 23.44 20.79 2.72 o -20 3 1 36.80 31.18 3.09 o -18 3 1 10.30 9.09 3.22 o -16 3 1 37.20 36.25 3.96 o -14 3 1 2.62 3.84 3.90 o -12 3 1 169.75 177.43 4.32 o -10 3 1 183.31 144.38 3.34 o -8 3 1 66.81 74.79 3.80 o -6 3 1 22.12 27.56 2.02 o -4 3 1 99.65 123.23 3.86 o -2 3 1 45.26 57.73 1.90 o 0 3 1 146.02 152.39 4.24 o 2 3 1 957.09 923.43 14.96 o 4 3 1 3.13 18.19 2.60 o 6 3 1 1527.68 1461.02 32.11 o 8 3 1 197.08 189.99 5.73 o 10 3 1 369.50 365.26 6.07 o 12 3 1 1251.46 1161.46 19.25 o 14 3 1 25.12 32.04 6.12 o 16 3 1 994.84 910.54 36.12 o 18 3 1 10.77 4.61 1.92 o -17 4 1 15.63 12.68 1.95 o -15 4 1 356.36 284.56 12.26 o -13 4 1 2.12 1.57 1.55 o -11 4 1 151.68 152.10 4.69 o -9 4 1 496.17 487.51 12.92 o -7 4 1 190.22 178.28 4.48 o -5 4 1 331.08 358.51 9.53 o -3 4 1 349.75 395.21 8.45 o -1 4 1 353.94 307.98 8.43 o 1 4 1 2.11 3.70 1.71 o 3 4 1 1306.40 1262.22 18.95 o 5 4 1 122.69 102.26 4.14 o 7 4 1 1512.08 1484.12 19.40 o 9 4 1 192.52 195.35 6.34 o 11 4 1 9.91 8.81 1.86 o 13 4 1 131.20 103.85 4.42 o 15 4 1 32.52 21.59 3.65 o 17 4 1 229.21 185.57 5.76 o -14 5 1 1.47 2.02 1.05 o -12 5 1 25.43 21.03 3.59 o -10 5 1 14.74 27.89 2.31 o -8 5 1 180.40 196.18 6.91 o -6 5 1 838.59 828.27 26.81 o -4 5 1 1639.13 1657.74 28.42 o -2 5 1 608.75 627.08 13.87 o 0 5 1 0.52 1.33 1.35 o 2 5 1 3859.30 3640.07 55.21 o 4 5 1 773.30 789.64 18.34 o 6 5 1 346.52 345.86 9.64 o 8 5 1 282.57 275.24 10.93 o 10 5 1 31.21 19.70 2.88 o 12 5 1 287.62 371.87 9.20 o 14 5 1 101.64 82.11 4.95 o -7 6 1 38.63 40.97 2.39 o -5 6 1 114.74 133.38 4.51 o -3 6 1 4.12 5.99 1.79 o 1 6 1 1.15 4.27 2.41 o 3 6 1 265.51 286.56 14.92 o 5 6 1 197.10 220.20 10.12 o 7 6 1 292.89 332.86 7.47 o -22 0 2 178.29 171.01 7.55 o -20 0 2 3602.05 3628.83 78.15 o -18 0 2 460.92 520.04 19.51 o -16 0 2 727.90 723.43 29.53 o -14 0 2 696.84 629.65 11.21 o -12 0 2 382.05 304.33 6.01 o -10 0 2 392.60 437.85 12.54 o -8 0 2 302.80 308.12 5.03 o -6 0 2 6.62 3.40 0.74 o -4 0 2 40543.45 39278.73 731.79 o -2 0 2 465.84 424.72 7.78 o 0 0 2 91.73 77.01 1.80 o 2 0 2 574.94 491.48 9.90 o 4 0 2 48999.03 46492.49 866.28 o 6 0 2 2013.59 1811.39 35.83 o 8 0 2 6.87 102.27 73.52 o 10 0 2 462.75 486.38 12.14 o 12 0 2 3038.73 3077.16 34.70 o 14 0 2 11.78 5.49 1.20 o 16 0 2 182.48 182.51 7.87 o 18 0 2 316.38 367.46 15.79 o 20 0 2 785.03 758.13 22.81 o 22 0 2 757.23 750.22 19.16 o -21 1 2 1088.53 1024.77 25.84 o -19 1 2 182.05 180.26 7.24 o -17 1 2 47.85 41.49 3.97 o -15 1 2 626.76 633.39 10.25 o -13 1 2 402.60 384.51 5.81 o -11 1 2 0.01 2.33 0.93 o -9 1 2 239.11 290.21 6.22 o -7 1 2 69.83 49.92 2.13 o -5 1 2 7431.43 7081.63 76.99 o -3 1 2 1287.13 1215.05 16.38 o -1 1 2 0.18 0.80 0.20 o 1 1 2 25039.35 23550.14 217.66 o 3 1 2 67224.36 72288.77 1346.21 o 5 1 2 20260.37 19781.55 203.94 o 7 1 2 2113.74 1988.69 23.14 o 9 1 2 271.18 300.52 6.43 o 11 1 2 9233.89 9674.08 131.18 o 13 1 2 65.88 96.47 2.53 o 15 1 2 10.75 16.63 2.37 o 17 1 2 716.26 732.81 14.15 o 19 1 2 213.00 226.51 7.92 o 21 1 2 15.11 15.12 1.54 o -20 2 2 423.70 396.88 16.63 o -18 2 2 173.08 136.17 5.02 o -16 2 2 8.70 1.78 2.13 o -14 2 2 144.78 148.28 3.97 o -12 2 2 618.25 584.50 8.02 o -10 2 2 507.56 551.55 9.33 o -8 2 2 85.46 94.31 3.41 o -6 2 2 481.24 614.93 15.61 o -4 2 2 2070.41 1859.12 26.38 o -2 2 2 1873.57 1940.12 19.07 o 0 2 2 80.93 81.71 1.78 o 2 2 2 3230.88 3058.60 42.25 o 4 2 2 1250.32 1156.88 17.41 o 6 2 2 4225.04 4431.29 74.32 o 8 2 2 3306.96 3013.09 43.01 o 10 2 2 69.22 62.89 2.35 o 12 2 2 190.60 175.11 3.49 o 14 2 2 6.62 14.12 1.68 o 16 2 2 0.70 0.30 2.18 o 18 2 2 106.05 113.43 5.40 o 20 2 2 22.07 21.13 2.23 o -19 3 2 54.53 61.86 3.52 o -17 3 2 151.83 147.28 9.47 o -15 3 2 57.38 49.79 5.91 o -13 3 2 404.61 374.25 10.88 o -11 3 2 45.19 34.55 1.95 o -9 3 2 4.07 3.62 0.89 o -7 3 2 41.39 56.59 2.30 o -5 3 2 815.31 714.46 12.77 o -3 3 2 130.25 122.93 4.02 o -1 3 2 29.26 21.08 1.22 o 1 3 2 162.07 154.97 6.10 o 3 3 2 317.60 356.82 11.27 o 5 3 2 7937.15 7777.71 151.66 o 7 3 2 357.61 382.57 8.08 o 9 3 2 43.83 50.52 2.85 o 11 3 2 338.69 343.50 5.59 o 13 3 2 17.78 15.80 1.99 o 15 3 2 36.86 34.27 5.88 o 17 3 2 149.74 136.97 6.29 o 19 3 2 172.32 197.00 8.42 o -18 4 2 237.32 253.40 6.26 o -16 4 2 0.12 0.77 1.72 o -14 4 2 23.44 21.07 3.03 o -12 4 2 1.55 2.70 1.40 o -10 4 2 206.53 180.68 6.33 o -8 4 2 436.16 454.95 8.38 o -6 4 2 169.96 158.75 4.42 o -4 4 2 78.10 63.16 3.59 o -2 4 2 45.01 52.73 2.59 o 0 4 2 145.72 137.37 5.99 o 2 4 2 813.18 815.06 13.72 o 4 4 2 3.13 3.58 1.37 o 6 4 2 119.99 154.30 5.15 o 8 4 2 527.88 527.72 9.65 o 10 4 2 1227.15 1254.66 15.66 o 12 4 2 32.91 38.16 2.46 o 14 4 2 0.01 1.56 1.97 o 16 4 2 5.83 0.99 2.10 o -15 5 2 56.35 41.02 3.16 o -13 5 2 9.30 7.62 1.65 o -11 5 2 23.80 31.66 2.99 o -9 5 2 0.90 2.21 1.44 o -7 5 2 26.94 27.44 2.93 o -5 5 2 85.88 94.30 4.77 o -3 5 2 491.74 496.19 17.19 o -1 5 2 384.87 400.56 13.93 o 1 5 2 187.67 177.24 9.28 o 3 5 2 2728.03 2646.81 63.68 o 5 5 2 1162.12 1152.15 25.87 o 7 5 2 90.53 100.85 6.62 o 9 5 2 129.77 129.94 4.55 o 11 5 2 50.88 63.15 3.07 o 13 5 2 301.85 397.42 13.44 o -10 6 2 13.71 7.42 1.67 o -8 6 2 119.30 127.04 6.37 o -6 6 2 505.31 547.47 14.98 o -4 6 2 20.13 19.04 1.95 o -2 6 2 1301.38 1403.41 53.44 o 2 6 2 2393.23 2521.97 97.38 o 4 6 2 103.52 100.44 4.03 o 6 6 2 148.82 137.94 4.51 o 8 6 2 85.24 85.40 3.22 o 10 6 2 34.82 23.14 2.29 o -22 1 3 53.94 56.45 2.81 o -20 1 3 81.12 76.56 3.53 o -18 1 3 303.66 310.61 9.93 o -16 1 3 1.58 0.57 2.13 o -14 1 3 157.06 164.83 3.72 o -12 1 3 1071.24 1160.24 14.71 o -10 1 3 0.01 0.96 0.83 o -8 1 3 56.49 45.27 2.66 o -6 1 3 2491.80 2349.02 32.18 o -4 1 3 2277.11 2181.75 31.84 o -2 1 3 6451.31 6232.22 58.67 o 0 1 3 411.27 426.85 9.12 o 2 1 3 23687.22 22788.66 400.54 o 4 1 3 55537.48 55572.95 732.78 o 6 1 3 3070.89 3044.17 34.30 o 8 1 3 419.59 363.81 5.71 o 10 1 3 5.90 7.44 1.20 o 12 1 3 33.29 37.60 1.83 o 14 1 3 1783.12 1745.21 17.04 o 16 1 3 1317.84 1295.05 21.12 o 18 1 3 64.23 78.70 4.94 o 20 1 3 575.37 595.01 13.00 o -21 2 3 212.00 216.60 6.38 o -19 2 3 1.46 1.48 1.83 o -17 2 3 207.91 186.72 7.45 o -15 2 3 1342.15 1330.72 25.99 o -13 2 3 127.82 151.55 3.31 o -11 2 3 973.65 1001.73 17.40 o -9 2 3 3519.40 3668.31 74.22 o -7 2 3 4364.64 4329.19 60.28 o -5 2 3 5004.01 5041.63 97.20 o -3 2 3 384.46 400.99 5.65 o -1 2 3 61.57 51.15 1.13 o 1 2 3 2499.51 2395.00 25.88 o 3 2 3 7650.41 7524.10 101.04 o 5 2 3 607.07 689.23 15.31 o 7 2 3 852.52 897.32 21.80 o 9 2 3 4741.26 4592.95 64.05 o 11 2 3 180.23 202.29 4.52 o 13 2 3 952.82 839.61 10.72 o 15 2 3 941.76 978.19 16.58 o 17 2 3 122.60 125.29 6.47 o 19 2 3 79.06 75.42 5.38 o 21 2 3 0.00 0.56 1.55 o -20 3 3 104.81 99.75 5.51 o -18 3 3 215.41 215.26 10.46 o -16 3 3 866.17 766.19 54.58 o -14 3 3 428.71 389.54 12.82 o -12 3 3 1.46 6.12 1.14 o -10 3 3 147.50 115.12 3.13 o -8 3 3 61.37 84.84 2.47 o -6 3 3 924.36 928.73 15.94 o -4 3 3 702.08 866.80 21.38 o -2 3 3 0.09 5.47 1.11 o 0 3 3 2964.59 3031.67 60.40 o 2 3 3 649.44 729.84 12.51 o 4 3 3 232.29 193.74 7.98 o 6 3 3 536.18 568.39 10.30 o 8 3 3 26.68 21.09 4.21 o 10 3 3 1197.72 1159.42 17.75 o 12 3 3 2681.63 2533.18 29.32 o 14 3 3 482.21 455.99 11.86 o 16 3 3 153.94 160.77 10.71 o 18 3 3 479.18 429.53 10.77 o -17 4 3 11.41 9.18 1.75 o -15 4 3 62.73 54.88 5.51 o -13 4 3 847.87 841.87 19.58 o -11 4 3 522.20 499.60 11.03 o -9 4 3 12.02 10.43 1.37 o -7 4 3 0.36 2.33 1.27 o -5 4 3 722.73 706.11 13.35 o -3 4 3 694.37 759.96 12.26 o -1 4 3 247.32 224.61 6.94 o 1 4 3 615.44 597.48 17.90 o 3 4 3 40.42 42.79 2.76 o 5 4 3 3100.68 3132.89 41.79 o 7 4 3 2239.91 2150.85 30.62 o 9 4 3 814.41 810.82 12.96 o 11 4 3 114.45 108.11 4.13 o 13 4 3 154.80 152.31 4.32 o 15 4 3 45.87 50.48 4.89 o 17 4 3 142.95 157.73 5.07 o -14 5 3 81.48 83.75 3.27 o -12 5 3 97.45 110.82 7.05 o -10 5 3 53.69 60.08 3.10 o -8 5 3 15.26 14.32 6.16 o -6 5 3 1873.18 1834.05 48.49 o -4 5 3 19.38 20.51 2.59 o -2 5 3 180.19 203.74 5.57 o 0 5 3 1675.54 1672.18 40.37 o 2 5 3 11.97 18.25 3.65 o 4 5 3 1485.86 1454.07 36.00 o 6 5 3 3135.80 3000.23 46.67 o 8 5 3 4.85 2.67 1.81 o 10 5 3 59.75 59.66 4.21 o 12 5 3 259.38 247.34 9.94 o 14 5 3 1.30 3.84 1.86 o -7 6 3 197.92 217.68 8.97 o -5 6 3 196.86 209.57 5.84 o -3 6 3 258.30 295.55 10.62 o 1 6 3 641.14 684.91 14.03 o 3 6 3 338.63 362.10 10.59 o 5 6 3 431.70 414.03 23.75 o 7 6 3 83.75 73.64 3.12 o 9 6 3 2.14 1.86 1.48 o -22 0 4 11.99 7.98 2.35 o -20 0 4 67.15 67.06 6.19 o -18 0 4 5188.91 5432.92 114.46 o -16 0 4 3497.15 3516.50 133.44 o -14 0 4 3459.30 3585.03 53.48 o -12 0 4 1224.42 1297.38 29.01 o -10 0 4 351.37 373.90 9.78 o -8 0 4 13.29 12.09 0.85 o -6 0 4 4183.11 3878.33 42.66 o -4 0 4 88435.67 89342.57 1240.43 o -2 0 4 1788.45 1788.19 51.15 o 0 0 4 26149.93 26671.20 496.93 o 2 0 4 413.52 449.75 9.44 o 4 0 4 18353.83 17428.73 325.93 o 6 0 4 455.53 388.30 9.36 o 8 0 4 52.26 52.09 2.85 o 10 0 4 2710.27 2923.82 57.92 o 12 0 4 1893.85 1994.23 29.69 o 14 0 4 1971.05 2071.83 24.06 o 16 0 4 943.80 937.19 20.77 o 18 0 4 125.28 134.86 6.45 o 20 0 4 413.15 415.46 14.99 o 22 0 4 623.27 587.12 15.50 o -21 1 4 82.17 76.54 3.89 o -19 1 4 452.03 443.38 9.63 o -17 1 4 834.91 855.07 32.41 o -15 1 4 0.41 1.48 1.28 o -13 1 4 2.21 0.40 0.74 o -11 1 4 212.50 237.65 4.51 o -9 1 4 5175.95 5476.12 74.85 o -7 1 4 12364.67 12295.71 133.01 o -5 1 4 1159.38 1053.83 15.14 o -3 1 4 12961.50 12775.81 168.93 o -1 1 4 37337.71 37884.14 407.93 o 1 1 4 35555.91 36515.07 654.29 o 3 1 4 22406.73 22338.46 417.47 o 5 1 4 203.15 162.25 2.87 o 7 1 4 1341.89 1308.26 17.55 o 9 1 4 2950.30 3135.57 36.15 o 11 1 4 316.80 287.92 4.59 o 13 1 4 3175.92 3207.04 33.13 o 15 1 4 1092.26 1138.31 17.53 o 17 1 4 41.48 45.65 4.14 o 19 1 4 20.34 19.02 2.82 o 21 1 4 0.28 0.94 0.97 o -20 2 4 228.62 250.43 12.47 o -18 2 4 16.95 27.38 2.52 o -16 2 4 276.76 272.39 9.39 o -14 2 4 205.58 206.18 4.76 o -12 2 4 75.66 71.90 3.24 o -10 2 4 7.93 5.93 1.13 o -8 2 4 405.11 461.49 9.10 o -6 2 4 24.95 8.96 1.22 o -4 2 4 715.63 798.20 12.84 o -2 2 4 506.82 552.68 7.38 o 0 2 4 72.31 67.25 1.45 o 2 2 4 2703.34 2752.17 53.83 o 4 2 4 41.55 42.47 1.89 o 6 2 4 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