#------------------------------------------------------------------------------ #$Date: 2022-09-28 04:58:06 +0300 (Wed, 28 Sep 2022) $ #$Revision: 278238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244183.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_2244183 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.3050 _cell_length_b 17.3050 _cell_length_c 26.0396 _exptl_crystal_F_000 3024.00 _reflns_d_resolution_high 0.6749 _cod_data_source_file hb8039Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in I4/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.07 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 0 2 0 13910.45 12098.19 122.38 o 2 2 0 6566.52 4826.89 133.83 o 1 3 0 13980.88 11848.63 95.59 o -2 4 0 30355.77 27340.87 479.16 o 2 4 0 8359.97 8509.02 87.48 o 4 4 0 49092.67 51975.88 1405.41 o -3 5 0 1421.35 615.10 13.93 o 3 5 0 3376.20 4340.01 137.40 o 5 5 0 45481.92 48263.84 1205.16 o -4 6 0 24814.12 26652.45 247.32 o -2 6 0 1575.36 1932.40 26.59 o 2 6 0 5035.64 5468.91 57.48 o 4 6 0 1790.27 2074.94 20.71 o 6 6 0 29462.90 32348.29 606.69 o -5 7 0 4543.37 4164.64 74.70 o -3 7 0 9308.64 8045.46 82.12 o -1 7 0 8300.69 8079.95 82.06 o 1 7 0 12395.82 12992.25 198.42 o 3 7 0 29293.35 32647.78 261.51 o 5 7 0 8730.37 8204.36 68.72 o 7 7 0 0.18 40.21 8.99 o -6 8 0 16928.98 18918.87 153.63 o -4 8 0 111.01 312.38 14.99 o -2 8 0 22766.83 23515.32 199.09 o 0 8 0 2471.02 2651.13 86.81 o 2 8 0 692.33 1065.48 38.73 o 4 8 0 15683.57 14815.99 121.01 o 6 8 0 2718.86 3183.78 107.26 o 8 8 0 27727.13 29201.08 333.18 o -7 9 0 20120.78 19959.36 360.77 o -5 9 0 32108.26 33063.11 265.69 o -3 9 0 8857.72 9298.32 78.10 o -1 9 0 1869.90 2500.30 48.10 o 1 9 0 150.46 123.25 11.01 o 3 9 0 20721.78 23042.05 223.66 o 5 9 0 4054.77 4382.19 415.18 o 7 9 0 856.21 793.38 11.76 o 9 9 0 14929.26 15052.53 285.05 o -8 10 0 9339.84 9500.54 199.68 o -6 10 0 1983.27 1771.57 21.56 o -4 10 0 9814.25 11605.56 96.22 o -2 10 0 15621.25 16663.82 278.93 o 0 10 0 67327.84 73678.59 586.53 o 2 10 0 3660.17 3877.16 59.42 o 4 10 0 1045.43 1600.91 19.13 o 6 10 0 3323.85 3050.65 45.64 o 8 10 0 2827.00 2786.16 54.86 o 10 10 0 14.75 19.79 10.62 o -9 11 0 19094.40 20205.44 191.47 o -7 11 0 1053.01 1673.70 19.07 o -5 11 0 2737.11 2948.34 76.64 o -3 11 0 6788.48 7378.50 63.57 o -1 11 0 208.50 439.30 16.73 o 1 11 0 26441.45 26981.62 217.90 o 3 11 0 2731.11 3118.79 95.17 o 5 11 0 5568.98 6042.80 79.26 o 7 11 0 116.65 140.29 21.06 o 9 11 0 3621.15 3681.97 148.70 o 11 11 0 14131.88 14654.56 262.06 o -10 12 0 4588.25 4213.99 59.37 o -8 12 0 25.72 67.97 11.05 o -6 12 0 1376.76 1370.23 47.23 o -4 12 0 14878.36 16193.25 132.93 o -2 12 0 2695.14 2637.14 85.47 o 0 12 0 526.44 592.93 16.43 o 2 12 0 10117.76 10303.95 152.26 o 4 12 0 846.83 980.64 15.82 o 6 12 0 23909.46 24183.70 279.09 o 8 12 0 1656.33 1940.21 39.92 o 10 12 0 0.68 -27.42 27.51 o 12 12 0 2644.28 2444.33 57.86 o -11 13 0 6073.88 5929.23 77.41 o -9 13 0 49.56 28.95 11.63 o -7 13 0 4157.79 4183.16 122.88 o -5 13 0 2839.12 2904.12 52.50 o -3 13 0 3608.20 3556.17 36.91 o -1 13 0 7315.14 7640.36 66.24 o 1 13 0 10647.64 11698.91 189.24 o 3 13 0 1072.55 933.19 18.54 o 5 13 0 481.25 474.82 37.00 o 7 13 0 1233.79 1367.86 41.11 o 9 13 0 8850.27 8697.33 134.87 o 11 13 0 376.07 334.27 82.16 o 13 13 0 1092.66 1247.67 47.61 o -12 14 0 2219.09 2329.20 40.42 o -10 14 0 2005.36 2130.23 40.06 o -8 14 0 130.24 223.46 12.87 o -6 14 0 28118.65 30076.82 242.73 o -4 14 0 35881.99 36784.09 304.38 o -2 14 0 4507.99 4519.67 42.61 o 0 14 0 796.10 913.98 17.33 o 2 14 0 4268.32 4337.40 42.46 o 4 14 0 33.66 20.37 12.26 o 6 14 0 7297.40 7760.86 126.79 o 8 14 0 4268.21 4719.72 65.26 o 10 14 0 5.09 -1.04 22.16 o 12 14 0 3594.49 3768.40 54.65 o 14 14 0 734.15 802.52 31.76 o -13 15 0 769.68 840.76 27.58 o -11 15 0 24.84 35.91 23.21 o -9 15 0 1982.54 1748.38 30.78 o -5 15 0 709.36 640.92 21.20 o -3 15 0 873.04 1009.10 64.14 o -1 15 0 902.67 867.83 26.93 o 1 15 0 10171.66 9923.49 84.62 o 3 15 0 9198.83 9544.05 81.48 o 5 15 0 15666.81 15600.57 128.70 o 7 15 0 722.00 729.92 27.96 o 9 15 0 941.75 1002.92 32.34 o 11 15 0 4161.84 4217.59 59.55 o 13 15 0 23.47 68.38 22.26 o 15 15 0 47.03 -16.04 50.96 o -14 16 0 109.58 85.36 23.23 o -12 16 0 6024.94 6445.69 82.41 o -10 16 0 3920.30 3846.92 55.95 o -8 16 0 615.07 868.69 21.65 o -6 16 0 478.99 541.95 15.17 o -4 16 0 8298.68 8324.02 72.38 o -2 16 0 12326.47 13112.75 142.92 o 0 16 0 346.48 591.83 16.35 o 2 16 0 4544.24 4909.31 69.47 o 4 16 0 12.27 6.68 13.56 o 6 16 0 1972.52 1711.20 48.26 o 8 16 0 0.44 3.91 23.11 o 10 16 0 2191.70 2548.97 42.61 o 12 16 0 607.65 682.13 38.58 o 14 16 0 3080.20 3101.81 46.28 o -13 17 0 3953.66 4147.97 83.87 o -11 17 0 197.79 244.75 29.16 o -9 17 0 1093.17 1172.06 19.54 o -7 17 0 422.13 630.24 23.70 o -5 17 0 938.30 1144.99 19.30 o -3 17 0 1210.87 1404.93 21.53 o -1 17 0 8409.76 8985.19 77.47 o 1 17 0 4995.10 4855.50 45.85 o 3 17 0 10871.55 11126.20 94.15 o 5 17 0 7582.26 8590.17 116.39 o 7 17 0 606.84 835.89 27.97 o 9 17 0 3555.00 3826.42 60.02 o 11 17 0 2.80 -22.86 22.86 o 13 17 0 0.99 -3.94 22.17 o -12 18 0 40.25 91.61 25.04 o -10 18 0 272.26 314.19 24.82 o -8 18 0 1001.43 1150.39 30.45 o -6 18 0 3.16 47.55 20.67 o -4 18 0 130.11 98.92 14.72 o -2 18 0 147.89 213.84 15.70 o 0 18 0 509.15 489.85 32.67 o 2 18 0 291.09 312.27 16.15 o 4 18 0 440.59 540.37 16.63 o 6 18 0 127.23 210.24 23.78 o 8 18 0 1518.79 1559.55 33.69 o 10 18 0 2902.31 2757.85 57.61 o 12 18 0 1.74 -13.78 22.66 o -11 19 0 703.64 661.40 29.72 o -9 19 0 311.28 312.26 14.73 o -7 19 0 2502.74 2796.49 44.56 o -5 19 0 2029.31 2066.27 37.75 o -3 19 0 1.70 0.74 17.42 o -1 19 0 91.60 143.55 23.14 o 1 19 0 7043.61 6811.14 79.12 o 3 19 0 1598.25 1711.20 25.36 o 5 19 0 4180.56 4574.03 66.72 o 7 19 0 3.96 -0.85 23.12 o 9 19 0 877.43 1123.26 37.24 o 11 19 0 236.62 272.26 32.70 o -10 20 0 110.95 148.76 23.57 o -8 20 0 986.94 1136.77 37.79 o -4 20 0 40.38 72.02 23.21 o -2 20 0 1238.07 1281.46 31.40 o 0 20 0 1134.51 1271.20 30.72 o 2 20 0 8455.18 9403.78 113.45 o 4 20 0 4080.54 4456.41 78.27 o 6 20 0 13.00 11.33 23.57 o 8 20 0 950.73 926.65 29.02 o 10 20 0 791.14 800.78 29.71 o -9 21 0 18.05 49.51 22.91 o -7 21 0 51.98 104.32 24.54 o -5 21 0 195.91 260.00 24.40 o -3 21 0 44.63 29.98 25.38 o -1 21 0 19.94 22.41 33.17 o 1 21 0 534.66 792.83 27.75 o 3 21 0 304.69 276.37 24.61 o 5 21 0 58.96 80.46 23.32 o 7 21 0 238.81 312.76 26.44 o 9 21 0 16.27 41.21 23.25 o -8 22 0 121.92 120.65 24.97 o -6 22 0 74.94 119.14 27.24 o -4 22 0 27.09 42.70 25.72 o -2 22 0 1690.89 1979.22 38.78 o 0 22 0 90.24 125.70 25.18 o 2 22 0 231.83 293.60 26.53 o 4 22 0 7686.88 8004.10 97.84 o 6 22 0 350.88 512.48 26.50 o 8 22 0 2327.30 2260.01 40.38 o -7 23 0 140.86 83.06 47.19 o -5 23 0 679.34 543.37 27.32 o -3 23 0 171.37 232.53 33.65 o -1 23 0 867.73 1105.99 31.81 o 1 23 0 866.97 1074.43 35.73 o 3 23 0 44.54 4.04 25.43 o -4 24 0 1445.59 1599.56 34.69 o -2 24 0 0.18 -7.53 29.15 o 0 24 0 49.83 66.50 52.85 o 2 24 0 2632.01 2593.50 46.17 o -3 25 0 563.86 522.87 46.66 o -1 25 0 1.30 3.61 39.94 o 0 1 1 5046.12 1945.97 16.18 o 1 2 1 11248.99 12477.77 78.92 o -2 3 1 801.24 263.29 6.22 o 0 3 1 34074.73 22309.58 145.66 o 2 3 1 87647.86 92871.09 10548.44 o -3 4 1 34005.13 32288.04 231.50 o -1 4 1 260.45 106.93 6.26 o 3 4 1 25861.79 24898.11 200.37 o -4 5 1 15882.50 13799.32 79.46 o -2 5 1 4451.99 4067.08 39.40 o 0 5 1 35457.07 42348.93 358.95 o 2 5 1 51741.77 55591.89 757.10 o 4 5 1 145.22 87.61 7.85 o -5 6 1 179.68 343.03 6.49 o -3 6 1 45120.34 48826.35 337.81 o -1 6 1 1656.53 1687.67 35.49 o 1 6 1 10.46 96.84 7.12 o 3 6 1 7535.66 7773.91 49.12 o 5 6 1 5781.45 6033.20 78.52 o -6 7 1 2326.58 2214.99 19.26 o -4 7 1 226.90 366.09 13.15 o -2 7 1 728.48 675.75 14.36 o 0 7 1 7719.11 7034.70 42.09 o 2 7 1 16837.38 17740.79 137.27 o 4 7 1 1301.72 1454.73 31.20 o 6 7 1 1209.01 1188.42 22.44 o -7 8 1 19954.61 19095.04 173.09 o -5 8 1 22569.36 22842.73 237.38 o -3 8 1 15390.99 15952.57 192.70 o -1 8 1 14555.27 15705.98 116.69 o 1 8 1 6402.54 5890.02 48.87 o 3 8 1 9999.86 9397.06 90.45 o 5 8 1 31220.00 31937.44 410.19 o 7 8 1 104.76 108.38 9.62 o -8 9 1 124.65 112.70 17.25 o -6 9 1 8412.66 8684.51 128.80 o -4 9 1 369.58 581.61 17.76 o -2 9 1 1499.94 1463.33 25.60 o 0 9 1 71852.13 83117.53 1056.92 o 2 9 1 6932.08 7834.08 120.87 o 4 9 1 2262.07 2340.43 26.27 o 6 9 1 1110.01 981.54 13.41 o 8 9 1 1412.79 1511.26 28.13 o -9 10 1 8205.89 8116.18 72.44 o -7 10 1 14645.87 14046.54 191.80 o -5 10 1 526.78 532.20 19.18 o -3 10 1 8446.42 7993.20 48.21 o -1 10 1 3382.61 3651.44 24.63 o 1 10 1 13545.01 13269.83 138.51 o 3 10 1 10192.26 10521.34 72.60 o 5 10 1 690.66 866.68 20.48 o 7 10 1 6186.98 5915.19 42.89 o 9 10 1 98.12 101.11 10.07 o -10 11 1 2965.35 2642.65 76.37 o -8 11 1 601.88 554.43 21.62 o -6 11 1 79.36 67.45 6.48 o -4 11 1 28.73 51.55 7.42 o -2 11 1 6224.72 6281.11 42.21 o 0 11 1 28.17 69.00 8.07 o 2 11 1 2649.72 2829.54 40.84 o 4 11 1 2413.49 2813.33 27.18 o 6 11 1 6863.06 7273.40 365.80 o 8 11 1 5293.80 5282.25 55.63 o 10 11 1 410.14 379.90 20.75 o -11 12 1 544.68 535.65 11.05 o -9 12 1 1468.22 1548.19 18.48 o -7 12 1 4043.78 3931.05 51.94 o -5 12 1 190.55 216.12 12.33 o -3 12 1 4335.94 4095.60 55.05 o -1 12 1 3134.00 3436.59 48.54 o 1 12 1 9771.23 10081.75 80.95 o 3 12 1 630.83 708.32 18.06 o 5 12 1 1396.76 1563.61 28.83 o 7 12 1 4601.83 4524.07 99.01 o 9 12 1 1623.73 1832.55 29.81 o 11 12 1 14140.34 13783.70 238.07 o -12 13 1 51.24 50.13 15.58 o -10 13 1 48.99 56.55 9.50 o -8 13 1 7210.85 7342.82 91.27 o -6 13 1 21.95 51.74 7.62 o -4 13 1 2565.20 2426.35 26.62 o -2 13 1 1376.04 1482.65 19.79 o 0 13 1 1309.74 1428.10 28.49 o 2 13 1 253.86 315.68 9.36 o 4 13 1 247.17 308.19 9.02 o 6 13 1 599.63 761.21 30.31 o 8 13 1 7312.78 7700.27 279.42 o 10 13 1 1388.90 1405.38 29.98 o 12 13 1 64.13 73.07 15.68 o -13 14 1 8.13 9.35 15.74 o -11 14 1 433.48 491.83 17.85 o -9 14 1 44.00 35.62 10.55 o -7 14 1 754.22 762.00 15.72 o -5 14 1 191.40 243.72 14.96 o -3 14 1 348.69 322.79 11.02 o -1 14 1 3545.13 3722.16 50.95 o 1 14 1 914.68 974.70 33.34 o 3 14 1 163.85 141.15 8.94 o 5 14 1 447.36 681.99 10.57 o 7 14 1 2512.82 2482.49 60.27 o 9 14 1 839.55 945.48 35.59 o 11 14 1 32.53 24.21 15.97 o 13 14 1 415.50 443.65 21.48 o -14 15 1 1.23 9.59 15.28 o -12 15 1 2.51 10.62 16.63 o -10 15 1 74.33 57.55 12.11 o -8 15 1 3784.22 4355.09 43.24 o -6 15 1 161.96 193.95 15.91 o -4 15 1 3882.15 4107.97 48.00 o -2 15 1 1618.00 1631.75 15.75 o 0 15 1 1098.41 1242.51 25.29 o 2 15 1 21728.45 21786.54 243.45 o 4 15 1 510.41 489.63 28.74 o 6 15 1 798.01 851.74 28.87 o 8 15 1 1175.78 1095.63 21.72 o 10 15 1 47.99 30.65 16.00 o 12 15 1 1138.89 1142.29 49.36 o 14 15 1 505.94 468.33 17.59 o -15 16 1 24.38 9.39 15.72 o -13 16 1 886.24 917.01 33.79 o -11 16 1 313.80 417.41 17.89 o -9 16 1 1214.57 1174.82 43.31 o -7 16 1 844.41 1001.39 20.80 o -5 16 1 218.35 214.34 10.70 o -3 16 1 1084.83 1134.04 21.23 o -1 16 1 543.45 571.29 17.10 o 1 16 1 452.68 430.22 12.01 o 3 16 1 5.59 16.02 9.68 o 5 16 1 2022.08 2152.71 23.47 o 7 16 1 240.75 321.24 17.19 o 9 16 1 266.83 330.95 26.07 o 11 16 1 183.72 169.65 16.56 o 13 16 1 534.87 614.51 21.97 o 15 16 1 928.19 733.72 51.25 o -14 17 1 905.94 779.95 27.46 o -12 17 1 857.94 973.52 23.19 o -10 17 1 48.63 32.78 15.13 o -8 17 1 1.77 7.56 10.50 o -6 17 1 1197.97 1335.33 22.41 o -4 17 1 25.91 39.00 10.89 o -2 17 1 10.02 34.78 10.27 o 0 17 1 486.97 544.44 13.08 o 2 17 1 669.69 832.04 12.85 o 4 17 1 1470.51 1491.40 28.63 o 6 17 1 530.00 470.13 24.46 o 8 17 1 1447.24 1815.63 66.06 o 10 17 1 2054.04 1962.10 95.91 o 12 17 1 348.67 336.59 18.73 o 14 17 1 13.70 36.45 15.60 o -13 18 1 233.29 247.79 19.27 o -11 18 1 260.09 250.96 17.47 o -9 18 1 10.34 3.66 10.53 o -7 18 1 875.87 1037.96 15.35 o -5 18 1 119.79 110.67 12.46 o -3 18 1 1961.76 2155.63 45.89 o -1 18 1 2590.68 2776.30 117.96 o 1 18 1 204.71 247.38 12.99 o 3 18 1 491.74 765.06 20.24 o 5 18 1 3.99 16.29 11.97 o 7 18 1 266.88 348.96 17.74 o 9 18 1 180.21 204.88 16.90 o 11 18 1 731.32 792.96 30.96 o 13 18 1 178.46 134.92 16.12 o -12 19 1 0.95 2.30 16.00 o -10 19 1 56.20 49.52 9.98 o -8 19 1 15.40 36.12 16.02 o -6 19 1 563.73 585.07 26.53 o -4 19 1 3.92 -9.77 12.40 o -2 19 1 1787.59 1814.52 26.35 o 0 19 1 35.76 50.69 12.77 o 2 19 1 1013.49 1183.46 23.35 o 4 19 1 715.67 798.86 18.13 o 6 19 1 749.82 851.07 23.76 o 8 19 1 24.55 2.16 16.44 o 10 19 1 12.69 5.28 16.55 o 12 19 1 9.71 2.65 16.68 o -11 20 1 0.31 -5.72 16.88 o -9 20 1 576.97 615.31 14.92 o -7 20 1 457.82 443.02 18.03 o -5 20 1 2288.52 2573.96 71.04 o -3 20 1 240.83 272.18 13.78 o -1 20 1 92.62 128.20 16.91 o 1 20 1 2137.68 2336.07 31.12 o 3 20 1 1784.14 1839.85 27.39 o 5 20 1 594.71 662.88 31.28 o 7 20 1 271.77 380.02 19.77 o 9 20 1 14.59 15.96 17.04 o 11 20 1 401.81 395.78 23.79 o -10 21 1 990.02 995.12 54.81 o -8 21 1 122.43 94.83 17.02 o -6 21 1 6.24 20.32 16.71 o -4 21 1 315.97 398.68 18.50 o -2 21 1 8.49 7.08 17.13 o 0 21 1 591.28 675.18 58.65 o 2 21 1 413.92 500.81 79.44 o 4 21 1 343.00 369.49 14.07 o 6 21 1 31.81 51.47 16.89 o 8 21 1 80.66 108.84 14.31 o -7 22 1 239.09 241.21 23.91 o -5 22 1 539.66 641.42 19.56 o -3 22 1 327.17 349.62 18.91 o -1 22 1 684.46 651.11 26.64 o 1 22 1 784.07 1122.10 21.42 o 3 22 1 99.68 111.98 18.74 o 5 22 1 263.52 291.33 26.00 o 7 22 1 1192.94 1362.87 48.41 o -6 23 1 61.78 50.92 17.61 o -4 23 1 913.00 1120.05 21.43 o -2 23 1 53.62 13.44 19.62 o 0 23 1 968.79 1079.71 21.62 o 2 23 1 435.32 398.94 19.76 o 4 23 1 316.04 358.75 28.28 o 6 23 1 736.47 873.65 29.45 o -5 24 1 788.09 716.72 41.02 o -3 24 1 250.85 278.91 19.09 o -1 24 1 74.48 76.70 20.91 o 1 24 1 997.05 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