#------------------------------------------------------------------------------ #$Date: 2023-08-24 04:44:45 +0300 (Thu, 24 Aug 2023) $ #$Revision: 285856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022844.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_2022844 _cell_angle_alpha 90.000 _cell_angle_beta 117.188 _cell_angle_gamma 90.000 _cell_length_a 9.6493 _cell_length_b 13.0873 _cell_length_c 10.4634 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file vm2289Isup2.hkl _cod_data_source_block I _shelx_title ' m22298 : space group P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.92 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 4 0 0 733.39 673.04 6.36 o 6 0 0 414.05 420.02 5.40 o 8 0 0 748.34 726.57 14.63 o 10 0 0 1763.49 1755.77 26.72 o 1 1 0 536.44 548.10 3.54 o 2 1 0 1407.17 1416.56 11.36 o 3 1 0 39.36 47.75 0.78 o 4 1 0 358.52 360.36 2.93 o 5 1 0 42.59 51.81 1.09 o 6 1 0 682.58 670.38 5.26 o 7 1 0 0.24 1.59 0.63 o 8 1 0 54.97 58.07 2.50 o 9 1 0 69.78 79.66 2.49 o 10 1 0 587.33 595.48 8.64 o 11 1 0 56.06 53.44 3.78 o 0 2 0 104.92 96.94 1.08 o 1 2 0 3408.95 3123.49 40.26 o 2 2 0 28.02 30.33 0.57 o 3 2 0 4771.92 4767.90 63.62 o 4 2 0 30.01 31.28 0.70 o 5 2 0 3109.48 2957.81 18.19 o 6 2 0 161.97 161.43 2.07 o 7 2 0 2657.71 2591.12 25.80 o 8 2 0 55.20 58.82 2.29 o 9 2 0 1134.94 1117.04 12.44 o 10 2 0 4.97 8.31 1.66 o 11 2 0 258.66 254.16 7.16 o 1 3 0 7.85 12.90 0.36 o 2 3 0 1493.08 1542.87 8.99 o 3 3 0 1013.44 993.45 6.44 o 4 3 0 844.92 838.64 6.03 o 5 3 0 68.37 74.06 1.45 o 6 3 0 1269.45 1234.63 8.99 o 7 3 0 867.57 871.15 9.53 o 8 3 0 790.42 806.21 8.38 o 9 3 0 651.90 666.55 8.52 o 10 3 0 779.94 797.23 11.94 o 1 4 0 1118.72 1129.68 6.26 o 2 4 0 40.59 38.12 0.67 o 3 4 0 127.07 129.93 1.50 o 4 4 0 1405.34 1326.29 8.60 o 5 4 0 85.41 79.75 1.56 o 6 4 0 401.79 380.41 3.97 o 7 4 0 33.65 31.83 1.36 o 8 4 0 128.99 129.42 3.20 o 9 4 0 0.35 1.69 1.42 o 10 4 0 411.54 407.24 8.17 o 1 5 0 2159.74 2188.45 12.15 o 2 5 0 2728.29 2748.17 19.29 o 3 5 0 2594.99 2519.05 14.27 o 4 5 0 481.60 469.51 3.85 o 5 5 0 101.77 98.62 1.63 o 6 5 0 1.05 1.35 0.72 o 7 5 0 610.01 603.34 6.83 o 8 5 0 66.38 70.91 2.46 o 9 5 0 116.93 112.75 3.71 o 10 5 0 279.34 272.44 6.78 o 0 6 0 1263.64 1305.71 10.44 o 1 6 0 895.62 1053.98 6.62 o 2 6 0 2.09 1.62 0.32 o 3 6 0 95.24 85.11 1.23 o 4 6 0 3.29 4.59 0.61 o 5 6 0 16.83 21.74 1.04 o 6 6 0 304.70 303.47 3.62 o 7 6 0 380.89 381.63 5.19 o 8 6 0 282.65 291.46 4.86 o 9 6 0 377.21 370.20 6.41 o 10 6 0 1.15 0.11 1.74 o 1 7 0 18.82 14.71 0.59 o 2 7 0 2321.57 2218.83 12.75 o 3 7 0 853.40 809.14 5.60 o 4 7 0 1136.40 1127.48 7.70 o 5 7 0 18.13 20.81 0.91 o 6 7 0 2073.65 2047.50 14.73 o 7 7 0 505.18 507.97 5.96 o 8 7 0 2623.79 2651.76 25.11 o 9 7 0 90.31 91.70 3.97 o 10 7 0 138.27 133.97 4.70 o 0 8 0 7795.46 8092.58 151.70 o 1 8 0 276.19 312.18 3.08 o 2 8 0 10.92 6.07 0.47 o 3 8 0 226.13 225.74 2.22 o 4 8 0 159.77 153.06 2.11 o 5 8 0 2.36 2.53 0.57 o 6 8 0 372.64 380.78 4.25 o 7 8 0 0.05 1.21 0.85 o 8 8 0 47.70 47.08 2.19 o 9 8 0 21.73 22.18 1.96 o 1 9 0 1182.34 1176.92 8.33 o 2 9 0 636.01 641.99 4.81 o 3 9 0 2017.22 1969.26 11.92 o 4 9 0 48.43 45.07 1.20 o 5 9 0 239.56 237.07 3.61 o 6 9 0 78.37 78.58 1.96 o 7 9 0 241.21 252.10 4.38 o 8 9 0 3.60 4.10 1.20 o 9 9 0 127.35 131.99 5.06 o 0 10 0 1674.05 1677.55 15.93 o 1 10 0 5294.77 5387.01 30.97 o 2 10 0 5.02 7.07 0.59 o 3 10 0 114.11 112.34 2.00 o 4 10 0 171.92 172.41 2.67 o 5 10 0 356.76 352.01 4.28 o 6 10 0 1.41 1.53 0.87 o 7 10 0 178.20 179.10 3.66 o 8 10 0 225.60 224.90 4.08 o 9 10 0 59.42 59.12 5.26 o 1 11 0 15.97 16.27 1.12 o 2 11 0 609.22 617.18 5.50 o 3 11 0 31.38 35.38 1.08 o 4 11 0 482.69 512.60 5.45 o 5 11 0 112.37 105.90 2.25 o 6 11 0 608.28 602.75 7.69 o 7 11 0 187.95 184.42 3.65 o 8 11 0 1007.67 991.07 17.39 o 0 12 0 642.78 641.83 10.06 o 1 12 0 7.39 8.79 1.11 o 2 12 0 0.06 0.02 0.85 o 3 12 0 135.18 134.05 2.32 o 4 12 0 1012.12 992.44 8.73 o 5 12 0 245.78 233.30 3.65 o 6 12 0 1168.95 1203.27 11.31 o 7 12 0 116.60 115.79 3.70 o 1 13 0 94.82 94.10 2.58 o 2 13 0 97.91 92.50 1.96 o 3 13 0 54.89 53.27 1.92 o 4 13 0 0.25 -0.71 0.83 o 5 13 0 41.74 42.87 1.77 o 6 13 0 14.12 12.38 1.48 o 7 13 0 0.54 -0.47 1.24 o 0 14 0 2525.51 2484.35 41.72 o 1 14 0 2016.47 2003.09 18.15 o 2 14 0 204.37 209.52 4.30 o 3 14 0 84.64 85.95 2.44 o 4 14 0 197.15 198.94 3.26 o 5 14 0 776.61 793.54 10.86 o 6 14 0 50.74 53.76 2.57 o 1 15 0 55.25 55.53 2.62 o 2 15 0 57.09 58.49 2.97 o 3 15 0 20.22 15.00 2.01 o 4 15 0 0.81 1.64 1.80 o 5 15 0 61.96 65.18 3.34 o 0 16 0 0.60 1.55 2.18 o 1 16 0 4.13 -1.22 1.47 o 2 16 0 80.77 78.48 3.75 o 3 16 0 130.13 136.34 7.11 o -11 0 1 4.12 0.70 2.30 o -9 0 1 2243.60 2271.95 25.54 o -7 0 1 7178.07 6843.57 105.06 o -5 0 1 686.13 695.87 6.85 o -1 0 1 1607.05 1625.84 31.48 o 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4183.03 78.54 o -1 2 1 108.83 107.03 0.83 o 0 2 1 113.88 129.79 1.14 o 1 2 1 6.18 7.29 0.31 o 3 2 1 38.66 38.04 0.88 o 4 2 1 570.61 568.88 4.43 o 5 2 1 5.40 5.96 0.62 o 6 2 1 2410.79 2317.32 14.89 o 7 2 1 31.52 31.66 1.49 o 8 2 1 989.35 1003.13 10.34 o 9 2 1 91.96 93.06 3.91 o 10 2 1 0.56 0.54 1.57 o -11 3 1 108.02 101.08 6.58 o -10 3 1 59.80 60.40 2.76 o -9 3 1 15.07 17.83 1.78 o -8 3 1 265.03 256.61 4.57 o -7 3 1 463.63 435.27 4.25 o -6 3 1 169.84 157.20 1.94 o -5 3 1 1662.77 1631.27 9.53 o -4 3 1 115.29 113.99 1.41 o -3 3 1 18.45 15.45 0.47 o -2 3 1 3616.73 3658.09 55.72 o 1 3 1 4227.82 4499.03 86.92 o 2 3 1 1461.36 1381.82 8.52 o 3 3 1 7822.98 8152.68 133.20 o 4 3 1 1553.34 1626.27 10.75 o 5 3 1 495.20 530.11 4.58 o 6 3 1 1037.56 1028.01 7.62 o 7 3 1 237.21 242.68 3.59 o 8 3 1 44.64 40.44 1.94 o 9 3 1 138.58 127.43 3.63 o 10 3 1 0.12 -1.22 2.01 o -11 4 1 5.43 4.37 1.85 o -10 4 1 186.30 184.81 4.29 o -9 4 1 1644.86 1655.63 15.74 o -8 4 1 154.89 148.80 3.76 o -7 4 1 6646.86 6567.30 39.34 o -6 4 1 98.76 98.68 1.79 o -5 4 1 183.30 179.82 2.25 o -4 4 1 81.15 78.62 1.34 o -3 4 1 2628.59 2632.37 15.84 o -2 4 1 2.64 2.81 0.27 o 0 4 1 198.85 205.05 1.67 o 1 4 1 3569.13 3580.20 56.90 o 2 4 1 347.81 346.73 2.76 o 3 4 1 3005.21 2973.02 19.79 o 4 4 1 50.42 53.44 1.43 o 5 4 1 77.60 77.91 1.49 o 6 4 1 0.12 0.61 0.58 o 7 4 1 428.67 439.85 6.12 o 8 4 1 89.18 90.70 3.05 o 9 4 1 101.30 107.44 3.61 o 10 4 1 28.95 25.64 2.87 o -11 5 1 160.23 161.86 4.77 o -10 5 1 792.07 795.51 12.82 o -9 5 1 114.62 115.32 3.52 o -8 5 1 59.44 61.87 2.25 o -7 5 1 452.44 445.00 4.63 o -6 5 1 1913.38 1873.80 12.10 o -5 5 1 583.72 582.48 4.77 o -4 5 1 151.03 142.58 1.74 o -3 5 1 2.89 2.20 0.33 o -2 5 1 190.15 178.90 1.70 o -1 5 1 888.40 834.68 4.68 o 0 5 1 1046.45 922.17 5.62 o 1 5 1 15.05 20.89 0.57 o 2 5 1 618.52 608.11 4.60 o 3 5 1 180.69 226.38 2.56 o 4 5 1 1295.44 1160.25 7.59 o 5 5 1 547.52 521.63 4.42 o 6 5 1 13.25 18.03 1.01 o 7 5 1 2.40 3.28 1.00 o 8 5 1 235.60 246.32 4.19 o 9 5 1 550.74 586.32 9.18 o 10 5 1 1205.45 1270.76 21.08 o -10 6 1 0.29 0.10 1.47 o -9 6 1 37.03 41.36 2.43 o -8 6 1 2146.99 2124.45 26.18 o -7 6 1 348.82 345.36 4.32 o -6 6 1 362.27 366.12 3.84 o -5 6 1 416.39 413.24 3.96 o -4 6 1 2198.73 2160.15 12.77 o -3 6 1 4.80 6.19 0.45 o -2 6 1 1471.99 1612.05 9.37 o -1 6 1 96.56 101.57 1.07 o 0 6 1 1844.75 2032.97 11.19 o 1 6 1 9.39 9.31 0.48 o 2 6 1 22.92 24.21 0.73 o 3 6 1 64.38 61.69 1.16 o 4 6 1 13.41 17.04 0.74 o 5 6 1 56.49 56.48 1.46 o 6 6 1 570.98 558.21 5.36 o 7 6 1 19.70 21.12 1.47 o 8 6 1 183.79 196.13 4.20 o 9 6 1 266.63 269.03 5.81 o -10 7 1 31.04 30.68 2.50 o -9 7 1 146.13 144.90 4.12 o -8 7 1 150.58 150.24 3.51 o -7 7 1 754.74 767.72 11.62 o -6 7 1 347.67 337.72 3.81 o -5 7 1 1640.87 1605.76 10.99 o -4 7 1 221.62 212.49 2.43 o -3 7 1 336.15 356.57 3.02 o -2 7 1 1008.81 1028.65 6.23 o -1 7 1 7165.41 7448.01 136.33 o 0 7 1 2733.90 2760.31 15.38 o 1 7 1 2965.31 2961.14 16.10 o 2 7 1 343.41 341.26 3.14 o 3 7 1 7504.18 7522.80 78.15 o 4 7 1 890.69 916.96 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1 2.00 1.42 0.46 o 4 9 1 796.67 759.04 6.93 o 5 9 1 135.62 139.97 2.56 o 6 9 1 55.66 57.86 2.24 o 7 9 1 8.20 6.11 1.32 o 8 9 1 277.24 293.76 5.60 o 9 9 1 124.11 122.65 5.35 o -9 10 1 105.03 98.58 4.07 o -8 10 1 2382.77 2396.53 20.84 o -7 10 1 912.18 901.29 11.08 o -6 10 1 38.78 44.67 1.71 o -5 10 1 120.31 115.73 2.22 o -4 10 1 593.92 587.90 4.95 o -3 10 1 196.98 194.01 2.26 o -2 10 1 770.76 725.47 5.61 o -1 10 1 224.60 237.15 2.97 o 0 10 1 256.50 281.70 2.98 o 1 10 1 482.55 479.89 4.18 o 2 10 1 135.41 130.99 1.73 o 3 10 1 116.92 116.26 1.88 o 4 10 1 12.85 12.00 0.93 o 5 10 1 65.54 62.70 1.87 o 6 10 1 418.34 427.29 5.67 o 7 10 1 34.27 39.60 2.45 o 8 10 1 280.44 275.28 5.68 o -8 11 1 24.37 15.75 2.77 o -7 11 1 418.67 422.71 6.73 o -6 11 1 8.37 7.62 0.95 o -5 11 1 564.81 577.73 5.52 o -4 11 1 30.35 35.91 1.37 o -3 11 1 102.79 101.63 1.83 o -2 11 1 36.92 35.03 1.41 o -1 11 1 2046.15 2013.36 14.39 o 0 11 1 540.08 534.62 5.01 o 1 11 1 967.85 994.32 7.79 o 2 11 1 41.25 39.54 1.18 o 3 11 1 2293.76 2288.32 16.98 o 4 11 1 123.03 119.54 2.41 o 5 11 1 739.02 741.06 9.58 o 6 11 1 0.43 0.68 0.87 o 7 11 1 6.62 7.76 1.26 o 8 11 1 88.61 84.66 3.76 o -8 12 1 10.63 6.16 1.74 o -7 12 1 95.42 96.77 2.71 o -6 12 1 4.09 3.93 1.05 o -5 12 1 249.76 254.55 3.49 o -4 12 1 451.10 457.57 5.15 o -3 12 1 437.59 443.85 5.48 o -2 12 1 518.51 527.06 8.04 o -1 12 1 312.51 315.63 4.46 o 0 12 1 18.71 17.81 1.33 o 1 12 1 1978.08 1938.54 14.63 o 2 12 1 116.35 114.98 2.14 o 3 12 1 860.70 848.36 6.98 o 4 12 1 1.01 1.88 0.89 o 5 12 1 28.23 32.19 1.42 o 6 12 1 389.11 396.55 6.09 o 7 12 1 444.60 456.80 8.50 o -7 13 1 0.08 0.36 1.33 o -6 13 1 83.73 83.35 2.55 o -5 13 1 93.05 91.47 2.45 o -4 13 1 16.41 13.90 1.39 o -3 13 1 89.53 93.04 2.17 o -2 13 1 0.06 0.60 1.00 o -1 13 1 9.01 8.49 1.32 o 0 13 1 25.90 20.90 1.55 o 1 13 1 57.73 54.22 1.72 o 2 13 1 86.82 89.49 3.05 o 3 13 1 4.88 1.93 0.88 o 4 13 1 3.72 4.62 0.93 o 5 13 1 22.82 20.95 1.96 o 6 13 1 24.82 21.43 2.08 o -6 14 1 244.84 245.32 6.79 o -5 14 1 21.49 18.03 1.45 o -4 14 1 366.42 350.50 4.85 o -3 14 1 637.06 635.10 7.70 o -2 14 1 229.45 229.82 4.50 o -1 14 1 57.19 57.10 2.72 o 0 14 1 631.98 625.53 10.06 o 1 14 1 680.34 670.69 10.00 o 2 14 1 659.01 664.02 7.32 o 3 14 1 303.07 300.77 4.66 o 4 14 1 50.13 55.61 3.01 o 5 14 1 69.74 64.77 5.30 o -5 15 1 2.42 3.77 1.81 o -4 15 1 3.57 4.10 1.69 o -3 15 1 0.04 1.34 1.49 o -2 15 1 14.50 12.32 1.71 o -1 15 1 18.43 14.85 1.96 o 0 15 1 46.93 43.45 2.56 o 1 15 1 64.35 64.62 3.25 o 2 15 1 13.62 14.63 1.27 o 3 15 1 199.62 196.87 4.96 o 4 15 1 7.82 7.75 1.57 o -4 16 1 297.88 292.24 17.87 o -3 16 1 617.89 642.57 16.49 o -2 16 1 205.35 210.04 6.20 o -1 16 1 476.18 438.93 7.78 o 0 16 1 5.67 6.47 1.80 o 1 16 1 297.66 306.92 6.98 o 2 16 1 280.26 288.93 7.78 o 3 16 1 84.12 83.77 3.58 o -10 0 2 521.27 530.74 9.70 o -8 0 2 3568.66 3472.56 55.43 o -6 0 2 4403.55 4127.99 31.22 o -4 0 2 64.85 66.76 1.76 o -2 0 2 3070.47 3353.84 62.37 o 0 0 2 413.67 525.08 4.75 o 4 0 2 13206.59 13808.36 249.60 o 6 0 2 24.31 26.04 1.58 o 8 0 2 1022.37 988.72 17.84 o 10 0 2 129.86 104.08 9.14 o -11 1 2 116.72 121.22 3.73 o -10 1 2 121.29 128.85 3.13 o -9 1 2 0.42 0.56 1.12 o -8 1 2 40.23 43.57 1.64 o -7 1 2 93.18 89.21 1.80 o -6 1 2 148.19 127.71 1.78 o -5 1 2 2041.44 2229.47 13.25 o -4 1 2 802.18 851.72 5.69 o -3 1 2 38.48 52.96 0.75 o -2 1 2 3770.34 3573.51 54.18 o -1 1 2 1138.71 1022.38 6.72 o 0 1 2 30.52 41.27 0.56 o 1 1 2 2745.31 2579.32 34.10 o 2 1 2 5008.90 5203.08 79.44 o 3 1 2 336.65 399.09 3.41 o 4 1 2 0.64 2.12 0.48 o 5 1 2 41.28 39.46 1.17 o 6 1 2 20.94 27.60 1.16 o 7 1 2 35.19 38.91 1.76 o 8 1 2 157.84 164.04 3.72 o 9 1 2 383.75 375.31 8.05 o 10 1 2 5.53 4.54 2.54 o -11 2 2 463.62 459.71 9.23 o -10 2 2 7.57 7.15 1.26 o -9 2 2 518.67 527.73 6.58 o -8 2 2 20.36 18.81 1.20 o -7 2 2 2021.65 2008.00 12.20 o -6 2 2 8.77 9.62 0.63 o -5 2 2 1250.04 1233.08 7.54 o -4 2 2 68.86 72.92 1.25 o -3 2 2 2131.70 2234.17 19.41 o -2 2 2 180.31 182.18 1.48 o 0 2 2 19.75 21.23 0.46 o 1 2 2 1297.62 1314.12 8.68 o 2 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