#------------------------------------------------------------------------------ #$Date: 2023-08-11 04:53:38 +0300 (Fri, 11 Aug 2023) $ #$Revision: 285618 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022832.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_2022832 _cell_angle_alpha 90.000 _cell_angle_beta 107.415 _cell_angle_gamma 90.000 _cell_length_a 8.6495 _cell_length_b 8.6593 _cell_length_c 13.1882 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8439 _cod_data_source_file xi2027Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.54 _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 2 0 0 758.77 659.34 37.61 o 4 0 0 13.57 2.21 0.32 o 6 0 0 55.91 62.50 1.66 o 8 0 0 71.98 82.82 3.75 o 1 1 0 3619.35 3278.88 95.22 o 2 1 0 2629.76 2562.53 76.74 o 3 1 0 23.74 24.91 0.63 o 4 1 0 1041.47 984.85 16.99 o 5 1 0 317.49 320.58 4.53 o 6 1 0 34.80 30.89 0.73 o 7 1 0 455.67 452.38 7.06 o 8 1 0 97.56 98.05 3.01 o 9 1 0 17.72 26.89 1.33 o 0 2 0 290.43 244.67 14.03 o 1 2 0 934.02 775.65 31.19 o 2 2 0 531.37 491.81 9.95 o 3 2 0 16.27 18.67 0.64 o 4 2 0 2363.08 2403.28 102.36 o 5 2 0 19.25 15.34 0.48 o 6 2 0 1467.89 1474.20 20.54 o 7 2 0 2.75 1.75 0.27 o 8 2 0 195.49 215.66 4.44 o 9 2 0 8.01 7.74 0.59 o 1 3 0 342.43 329.67 7.88 o 2 3 0 616.98 626.08 18.53 o 3 3 0 1969.72 1820.93 51.62 o 4 3 0 1518.52 1391.06 22.04 o 5 3 0 810.77 819.79 11.22 o 6 3 0 101.57 95.59 1.88 o 7 3 0 37.22 36.71 0.98 o 8 3 0 10.31 11.36 0.74 o 9 3 0 29.24 18.94 1.29 o 0 4 0 6574.32 7240.26 336.80 o 1 4 0 180.17 152.30 3.08 o 2 4 0 1191.16 1139.84 21.60 o 3 4 0 20.40 26.73 0.70 o 4 4 0 488.23 468.94 6.74 o 5 4 0 43.12 47.37 1.11 o 6 4 0 17.15 16.17 0.62 o 7 4 0 3.48 1.96 0.33 o 8 4 0 0.15 0.12 0.31 o 9 4 0 4.20 4.31 0.46 o 1 5 0 1412.50 1358.73 23.38 o 2 5 0 967.73 955.61 14.68 o 3 5 0 14.32 20.95 0.56 o 4 5 0 188.28 198.02 3.39 o 5 5 0 132.59 128.55 2.49 o 6 5 0 5.40 4.51 0.35 o 7 5 0 109.82 111.15 2.97 o 8 5 0 27.38 11.74 1.24 o 0 6 0 105.16 127.40 3.01 o 1 6 0 81.55 83.24 1.38 o 2 6 0 96.01 101.64 1.85 o 3 6 0 24.54 24.97 0.72 o 4 6 0 46.52 45.01 1.05 o 5 6 0 7.17 5.89 0.40 o 6 6 0 752.85 790.18 15.39 o 7 6 0 7.88 7.60 0.68 o 1 7 0 398.51 385.42 6.04 o 2 7 0 48.32 60.90 1.34 o 3 7 0 31.63 34.78 0.87 o 4 7 0 121.53 154.38 3.08 o 5 7 0 245.43 249.69 5.06 o 6 7 0 4.19 6.87 0.54 o 7 7 0 134.71 107.40 7.26 o 0 8 0 647.89 871.61 19.19 o 1 8 0 1.49 1.97 0.28 o 2 8 0 108.98 135.20 2.92 o 3 8 0 34.56 29.56 0.77 o 4 8 0 42.29 54.34 1.40 o 5 8 0 0.54 0.35 0.27 o 6 8 0 0.04 0.12 0.22 o 1 9 0 137.17 141.44 3.52 o 2 9 0 0.52 2.49 0.36 o 3 9 0 84.92 79.62 2.69 o 4 9 0 71.84 47.78 2.20 o 0 10 0 18.30 20.37 1.51 o 1 10 0 0.70 0.42 0.28 o 2 10 0 5.53 6.82 0.62 o -9 0 1 81.06 82.34 3.35 o -7 0 1 544.82 564.70 11.89 o -5 0 1 1267.61 1204.62 26.11 o -3 0 1 2604.66 2449.89 106.33 o 1 0 1 6870.39 6780.29 279.74 o 3 0 1 791.99 740.89 18.94 o 5 0 1 639.15 597.11 11.04 o 7 0 1 1072.43 1100.79 32.09 o 9 0 1 96.73 57.22 3.13 o -9 1 1 13.59 13.45 0.72 o -8 1 1 136.54 157.44 3.29 o -7 1 1 196.31 212.26 3.50 o -6 1 1 678.00 671.17 9.54 o -5 1 1 806.09 744.91 10.78 o -4 1 1 109.35 101.43 2.32 o -3 1 1 396.58 351.94 7.20 o -2 1 1 2760.93 2516.85 85.21 o -1 1 1 33.61 16.00 0.72 o 0 1 1 3681.24 3637.87 104.29 o 1 1 1 2888.54 2826.78 96.30 o 2 1 1 71.93 64.48 1.36 o 3 1 1 242.86 215.38 4.27 o 4 1 1 594.23 570.32 8.85 o 5 1 1 450.35 487.73 6.62 o 6 1 1 527.33 535.87 8.90 o 7 1 1 53.04 47.96 1.22 o 8 1 1 47.59 53.31 2.69 o 9 1 1 20.19 10.29 0.87 o -9 2 1 232.54 179.97 12.18 o -8 2 1 0.25 0.09 0.24 o -7 2 1 403.44 413.58 7.27 o -6 2 1 28.22 25.89 0.65 o -5 2 1 1.03 2.01 0.41 o -4 2 1 20.00 17.60 0.50 o -3 2 1 39.53 29.76 1.46 o -2 2 1 60.75 63.27 1.53 o -1 2 1 583.75 638.83 20.95 o 0 2 1 402.82 395.27 11.28 o 1 2 1 4772.67 4772.45 138.84 o 2 2 1 240.76 183.27 3.63 o 3 2 1 1796.26 1621.60 51.34 o 4 2 1 260.16 259.38 4.36 o 5 2 1 1714.51 1723.71 23.18 o 6 2 1 7.23 6.57 0.39 o 7 2 1 27.53 20.66 1.07 o 8 2 1 11.65 11.84 0.65 o 9 2 1 0.09 0.35 0.30 o -9 3 1 2.07 1.66 0.38 o -8 3 1 115.02 122.42 3.92 o -7 3 1 153.12 158.52 2.99 o -6 3 1 55.76 52.64 1.26 o -5 3 1 291.12 283.05 4.10 o -4 3 1 150.54 165.05 2.96 o -3 3 1 32.54 29.81 0.83 o -1 3 1 1775.44 1741.29 98.61 o 0 3 1 121.89 145.40 3.04 o 1 3 1 1110.92 1101.79 44.30 o 2 3 1 1521.59 1283.57 73.07 o 3 3 1 659.78 652.98 11.34 o 4 3 1 2027.45 2066.41 39.22 o 5 3 1 166.54 187.40 2.93 o 6 3 1 150.31 153.00 2.62 o 7 3 1 77.16 72.99 2.30 o 8 3 1 1.57 1.95 0.33 o 9 3 1 5.70 4.09 0.57 o -9 4 1 1.13 0.04 0.29 o -8 4 1 20.54 16.89 0.81 o -7 4 1 81.41 91.76 2.18 o -6 4 1 5.12 6.00 0.37 o -5 4 1 598.33 633.91 9.64 o -4 4 1 1.29 3.29 0.27 o -3 4 1 2192.06 2104.23 58.28 o -2 4 1 352.43 348.73 6.17 o -1 4 1 3685.79 2985.40 168.87 o 0 4 1 246.03 229.85 4.52 o 1 4 1 16.33 31.96 0.85 o 2 4 1 14.88 11.38 0.50 o 3 4 1 7.53 14.08 0.46 o 4 4 1 6.61 8.44 0.36 o 5 4 1 561.39 525.83 8.66 o 6 4 1 192.47 192.03 3.80 o 7 4 1 222.47 229.70 8.32 o 8 4 1 13.38 13.50 0.86 o -8 5 1 27.06 17.19 2.21 o -7 5 1 83.78 83.93 2.55 o -6 5 1 642.08 674.53 12.63 o -5 5 1 275.07 274.38 4.43 o -4 5 1 51.86 58.30 1.17 o -3 5 1 159.43 146.70 2.15 o -2 5 1 1589.85 1554.41 23.67 o -1 5 1 132.81 154.98 2.93 o 0 5 1 445.18 370.78 6.32 o 1 5 1 395.59 407.93 7.24 o 2 5 1 198.11 223.69 3.82 o 3 5 1 55.88 51.03 1.04 o 4 5 1 19.65 18.74 0.63 o 5 5 1 131.65 138.60 2.86 o 6 5 1 437.79 450.84 14.03 o 7 5 1 33.80 32.50 1.15 o 8 5 1 79.27 58.94 3.12 o -8 6 1 9.53 3.49 0.46 o -7 6 1 195.95 187.22 5.48 o -6 6 1 42.81 49.55 1.79 o -5 6 1 24.41 34.21 1.00 o -4 6 1 5.93 4.67 0.32 o -3 6 1 385.03 433.06 6.92 o -2 6 1 152.98 147.92 2.37 o -1 6 1 1035.34 1301.61 17.10 o 0 6 1 158.11 154.12 2.37 o 1 6 1 1745.06 1817.11 25.15 o 2 6 1 4.36 3.71 0.30 o 3 6 1 234.29 230.08 3.78 o 4 6 1 60.55 65.73 1.38 o 5 6 1 332.02 361.26 6.44 o 6 6 1 17.85 15.49 0.68 o 7 6 1 8.98 7.04 1.03 o -7 7 1 8.99 7.02 0.57 o -6 7 1 161.42 156.32 5.55 o -5 7 1 34.54 38.09 1.25 o -4 7 1 64.50 76.97 1.62 o -3 7 1 44.56 38.66 0.90 o -2 7 1 303.07 316.37 5.03 o -1 7 1 170.33 216.59 3.59 o 0 7 1 360.70 347.27 5.14 o 1 7 1 203.02 191.82 3.14 o 2 7 1 1052.06 1144.40 17.68 o 3 7 1 32.82 36.06 0.93 o 4 7 1 82.82 83.69 1.85 o 5 7 1 115.56 121.23 3.06 o 6 7 1 99.89 87.24 3.58 o -6 8 1 4.14 2.36 0.31 o -5 8 1 156.17 139.08 4.03 o -4 8 1 0.14 -0.17 0.22 o -3 8 1 429.44 480.58 9.32 o -2 8 1 46.80 46.09 1.16 o -1 8 1 280.42 375.66 6.64 o 0 8 1 101.32 109.35 2.15 o 1 8 1 41.67 45.69 1.38 o 2 8 1 10.88 15.04 0.56 o 3 8 1 2.45 2.14 0.31 o 4 8 1 81.23 78.85 3.50 o 5 8 1 57.01 49.66 2.32 o -4 9 1 128.65 81.46 4.90 o -3 9 1 20.02 27.31 1.08 o -2 9 1 505.00 475.37 14.03 o -1 9 1 83.16 92.22 2.43 o 0 9 1 23.98 28.21 0.96 o 1 9 1 67.90 81.71 2.67 o 2 9 1 11.61 13.51 0.72 o 3 9 1 44.73 34.16 3.26 o 4 9 1 51.44 31.83 1.39 o -2 10 1 14.51 9.98 1.00 o -1 10 1 34.62 40.93 2.02 o 0 10 1 25.40 19.76 1.17 o 1 10 1 94.82 51.62 3.63 o -10 0 2 0.63 -0.11 0.36 o -8 0 2 572.11 581.37 15.55 o -6 0 2 1644.78 1614.73 32.67 o -4 0 2 239.46 212.89 6.47 o 0 0 2 10893.16 12157.20 691.98 o 2 0 2 612.79 552.48 15.79 o 4 0 2 4116.83 4017.60 231.13 o 6 0 2 868.43 945.60 22.51 o 8 0 2 181.07 193.45 7.56 o -10 1 2 21.97 11.51 0.93 o -9 1 2 38.77 37.72 1.44 o -8 1 2 10.75 8.80 0.53 o -7 1 2 725.26 778.31 14.57 o -6 1 2 64.12 64.43 1.22 o -5 1 2 62.45 62.46 1.33 o -4 1 2 1003.41 902.15 18.20 o -3 1 2 2035.64 1870.49 65.90 o -2 1 2 405.31 500.46 12.77 o -1 1 2 2111.44 2049.14 59.77 o 0 1 2 2981.28 2956.28 119.07 o 1 1 2 1807.82 1508.53 53.81 o 2 1 2 6139.64 5793.92 169.09 o 3 1 2 600.55 504.22 9.28 o 4 1 2 60.41 50.77 1.07 o 5 1 2 405.61 413.20 5.83 o 6 1 2 127.43 147.22 2.93 o 7 1 2 149.39 161.90 3.07 o 8 1 2 127.64 135.70 4.46 o 9 1 2 20.16 17.38 1.08 o -9 2 2 12.21 10.98 0.70 o -8 2 2 5.90 7.17 0.44 o -7 2 2 10.71 7.59 0.45 o -6 2 2 31.54 29.02 0.79 o -5 2 2 43.09 33.85 0.79 o -4 2 2 1404.33 1297.03 24.63 o -3 2 2 133.92 130.24 2.64 o -2 2 2 12337.24 16094.80 656.05 o -1 2 2 1443.92 1304.53 40.75 o 0 2 2 4389.46 4571.05 131.99 o 1 2 2 216.96 203.50 4.88 o 2 2 2 62.87 53.20 1.18 o 3 2 2 11.56 15.54 0.53 o 4 2 2 241.68 242.67 3.51 o 5 2 2 6.52 6.43 0.32 o 6 2 2 13.73 11.24 0.51 o 7 2 2 41.89 42.07 1.25 o 8 2 2 32.07 24.01 1.63 o 9 2 2 7.08 7.30 1.13 o -9 3 2 140.44 59.16 2.44 o -8 3 2 30.03 28.47 0.95 o -7 3 2 8.28 10.46 0.50 o -6 3 2 315.00 304.20 4.91 o -5 3 2 0.59 0.85 0.19 o -4 3 2 747.91 729.76 11.68 o -2 3 2 1.37 3.31 0.28 o -1 3 2 3505.97 3616.73 125.33 o 0 3 2 249.36 257.75 6.76 o 1 3 2 778.09 778.38 18.14 o 2 3 2 1903.37 1219.26 68.89 o 3 3 2 2730.16 2760.53 69.87 o 4 3 2 36.93 33.60 0.73 o 5 3 2 698.51 697.14 11.34 o 6 3 2 3.58 6.18 0.40 o 7 3 2 0.96 3.27 0.38 o 8 3 2 211.37 206.88 5.42 o -9 4 2 3.96 4.20 0.43 o -8 4 2 392.72 422.19 13.89 o -7 4 2 49.85 59.41 1.50 o -6 4 2 176.81 194.01 3.85 o -5 4 2 55.57 56.92 1.18 o -4 4 2 618.98 616.79 8.29 o -3 4 2 223.82 261.30 4.73 o -2 4 2 15.60 11.85 0.46 o -1 4 2 44.39 51.84 1.41 o 0 4 2 11.79 27.06 0.85 o 1 4 2 6.34 2.04 0.28 o 2 4 2 52.51 31.65 1.00 o 3 4 2 39.50 25.91 0.65 o 4 4 2 3631.61 3385.44 107.79 o 5 4 2 9.84 6.30 0.40 o 6 4 2 465.32 491.06 9.52 o 7 4 2 2.20 1.17 0.26 o 8 4 2 1.94 1.89 0.49 o -8 5 2 43.80 34.17 4.42 o -7 5 2 146.57 160.69 3.63 o -6 5 2 63.31 70.74 1.73 o -5 5 2 639.68 642.81 10.54 o -4 5 2 351.29 372.17 5.49 o -3 5 2 109.48 109.26 1.68 o -2 5 2 18.69 29.11 0.68 o -1 5 2 1074.55 989.01 15.17 o 0 5 2 512.28 548.59 8.88 o 1 5 2 0.63 1.17 0.19 o 2 5 2 421.14 368.99 5.91 o 3 5 2 1172.31 1210.20 17.97 o 4 5 2 23.55 20.38 0.68 o 5 5 2 130.48 140.88 3.23 o 6 5 2 20.93 24.08 1.04 o 7 5 2 43.51 40.08 1.72 o 8 5 2 41.22 39.57 2.38 o -8 6 2 5.60 4.14 0.38 o -7 6 2 9.31 8.86 0.61 o -6 6 2 45.56 53.79 1.49 o -5 6 2 56.51 52.25 1.37 o -4 6 2 42.95 54.12 1.13 o -3 6 2 80.01 82.56 1.55 o -2 6 2 1307.93 1587.44 22.01 o -1 6 2 0.82 2.03 0.22 o 0 6 2 1850.25 1913.96 28.14 o 1 6 2 4.02 7.53 0.36 o 2 6 2 264.14 279.42 4.27 o 3 6 2 8.18 5.91 0.41 o 4 6 2 25.80 29.33 0.80 o 5 6 2 1.33 1.53 0.28 o 6 6 2 10.15 7.81 0.55 o 7 6 2 6.69 3.76 0.46 o -7 7 2 1.88 0.95 0.25 o -6 7 2 16.22 19.13 0.81 o -5 7 2 85.96 87.05 1.97 o -4 7 2 114.78 113.86 2.44 o -3 7 2 16.47 16.86 0.56 o -2 7 2 89.00 100.56 1.79 o -1 7 2 1160.75 1164.23 17.37 o 0 7 2 3.37 9.50 0.72 o 1 7 2 165.66 179.82 3.14 o 2 7 2 411.62 442.62 7.44 o 3 7 2 218.98 223.24 4.01 o 4 7 2 4.11 2.74 0.33 o 5 7 2 2.76 6.80 0.57 o 6 7 2 7.13 4.55 0.44 o -6 8 2 64.98 60.46 3.69 o -5 8 2 16.01 14.16 0.98 o -4 8 2 91.65 103.54 3.24 o -3 8 2 35.59 41.77 1.18 o -2 8 2 19.20 20.72 0.75 o -1 8 2 7.35 7.05 0.44 o 0 8 2 33.44 47.30 1.19 o 1 8 2 22.39 21.71 0.73 o 2 8 2 0.30 3.12 0.41 o 3 8 2 5.54 5.26 0.46 o 4 8 2 369.29 267.67 9.24 o 5 8 2 2.63 1.75 0.30 o -4 9 2 6.68 5.64 0.50 o -3 9 2 76.41 53.60 2.16 o -2 9 2 25.35 22.10 1.38 o -1 9 2 57.67 50.55 1.74 o 0 9 2 0.33 2.85 0.35 o 1 9 2 7.85 7.92 0.51 o 2 9 2 85.26 70.28 2.27 o 3 9 2 218.64 202.19 5.64 o 4 9 2 0.38 0.23 0.22 o -2 10 2 134.97 107.65 5.06 o -1 10 2 0.70 0.13 0.24 o 0 10 2 97.56 79.28 2.82 o 1 10 2 31.46 28.28 1.61 o -9 0 3 77.12 95.72 3.62 o -7 0 3 151.14 161.69 3.90 o -5 0 3 139.61 166.74 4.71 o -3 0 3 868.80 956.05 31.37 o -1 0 3 1273.11 1231.30 52.14 o 1 0 3 12294.42 12640.21 509.73 o 5 0 3 2.29 3.04 0.38 o 7 0 3 12.30 6.55 0.91 o 9 0 3 22.53 20.07 1.55 o -10 1 3 40.16 36.66 1.89 o -9 1 3 38.35 44.12 1.61 o -8 1 3 86.54 88.33 2.93 o -7 1 3 417.61 427.47 8.12 o -6 1 3 478.45 498.57 7.67 o -5 1 3 12.17 12.50 0.59 o -4 1 3 339.14 288.83 7.50 o -3 1 3 379.37 415.07 10.63 o -2 1 3 5033.43 4995.71 144.73 o -1 1 3 4511.67 4581.85 259.29 o 0 1 3 162.13 137.00 4.00 o 1 1 3 414.18 344.70 10.57 o 2 1 3 3518.86 3382.79 115.74 o 3 1 3 614.42 555.03 10.17 o 4 1 3 482.61 423.01 6.09 o 5 1 3 200.50 212.44 3.50 o 6 1 3 37.94 50.72 1.12 o 7 1 3 3.28 3.32 0.36 o 8 1 3 79.31 93.80 3.13 o -9 2 3 13.21 13.60 0.88 o -8 2 3 4.58 6.47 0.44 o -7 2 3 301.87 348.74 6.22 o -6 2 3 18.87 13.90 0.48 o -5 2 3 740.19 685.24 11.52 o -4 2 3 10.77 10.98 0.46 o -3 2 3 14289.60 19448.25 794.35 o -2 2 3 230.53 217.84 5.22 o -1 2 3 158.07 151.00 3.67 o 0 2 3 37.14 39.47 1.38 o 1 2 3 5.63 10.37 0.49 o 2 2 3 593.66 650.29 13.12 o 3 2 3 59.99 41.73 0.87 o 4 2 3 20.74 19.97 0.53 o 5 2 3 1247.07 1254.42 17.00 o 6 2 3 0.46 0.52 0.21 o 7 2 3 141.47 174.17 3.98 o 8 2 3 0.25 1.06 0.36 o -9 3 3 90.32 102.53 3.68 o -8 3 3 170.93 191.51 3.79 o -7 3 3 134.68 138.32 2.70 o -6 3 3 25.54 28.73 0.74 o -5 3 3 69.72 64.70 1.14 o -4 3 3 609.93 537.08 9.04 o -3 3 3 312.62 376.59 7.39 o -2 3 3 5881.89 6240.87 211.68 o -1 3 3 2696.02 2518.96 76.45 o 0 3 3 441.24 455.65 11.79 o 1 3 3 320.94 344.64 8.21 o 2 3 3 215.77 148.15 3.44 o 3 3 3 40.77 42.73 0.87 o 4 3 3 1603.87 1646.77 22.80 o 5 3 3 434.30 456.13 8.01 o 6 3 3 206.92 227.53 4.88 o 7 3 3 7.84 4.52 0.43 o 8 3 3 23.16 19.99 2.00 o -9 4 3 154.37 120.44 4.08 o -8 4 3 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