#------------------------------------------------------------------------------ #$Date: 2021-09-29 05:06:19 +0300 (Wed, 29 Sep 2021) $ #$Revision: 269359 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022465.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_2022465 _cell_angle_alpha 90.000 _cell_angle_beta 92.516 _cell_angle_gamma 90.000 _cell_length_a 12.2520 _cell_length_b 12.2930 _cell_length_c 10.4050 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file ky32093sup4.hkl _cod_data_source_block 3 _shelx_title ' 5D1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.84 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 14241.74 13236.94 213.39 o 3 0 0 6635.37 5706.12 100.46 o 4 0 0 14109.93 13015.22 194.17 o 5 0 0 268.63 335.00 16.93 o 6 0 0 1239.45 1170.15 26.61 o 7 0 0 2445.49 2056.50 33.04 o 8 0 0 2719.31 2730.33 44.22 o 9 0 0 17.06 23.52 9.94 o 10 0 0 3412.46 3464.82 113.95 o 11 0 0 1278.03 1430.21 83.17 o 12 0 0 26.35 46.73 6.70 o 13 0 0 8.02 26.96 16.98 o 14 0 0 1019.13 1203.29 41.17 o 15 0 0 56.12 82.23 25.19 o 2 1 0 3181.15 3247.81 39.12 o 3 1 0 49.70 78.00 4.29 o 4 1 0 4989.57 4888.29 53.62 o 5 1 0 149.34 121.59 6.19 o 6 1 0 0.67 9.48 5.83 o 7 1 0 260.20 319.67 12.60 o 8 1 0 306.28 333.68 11.58 o 9 1 0 195.10 204.40 9.44 o 10 1 0 257.72 289.76 14.64 o 11 1 0 0.93 -7.31 8.08 o 12 1 0 108.94 82.00 8.28 o 13 1 0 129.73 129.47 9.01 o 14 1 0 7.03 9.79 12.12 o 15 1 0 99.20 62.90 24.37 o 0 2 0 4272.85 4106.88 194.64 o 1 2 0 3876.89 3791.08 40.54 o 2 2 0 8542.51 8792.03 90.12 o 3 2 0 20143.67 21392.79 230.20 o 4 2 0 4547.80 4281.48 78.80 o 5 2 0 8.55 -0.71 3.71 o 6 2 0 3423.17 3387.78 54.18 o 7 2 0 5928.53 5775.08 88.77 o 8 2 0 3116.55 3076.86 49.36 o 9 2 0 2.49 -1.24 8.28 o 10 2 0 1580.23 1688.89 30.37 o 11 2 0 1475.56 1632.93 31.39 o 12 2 0 117.55 120.26 9.77 o 13 2 0 210.87 200.89 19.30 o 14 2 0 482.44 550.06 22.82 o 15 2 0 419.54 459.25 21.97 o 1 3 0 5.74 5.11 3.18 o 2 3 0 749.57 745.33 17.16 o 3 3 0 4122.06 4230.10 48.29 o 4 3 0 750.11 867.07 13.55 o 5 3 0 186.15 157.22 6.49 o 6 3 0 1022.69 987.00 17.27 o 7 3 0 4.89 11.31 6.51 o 8 3 0 445.83 434.80 10.20 o 9 3 0 23.84 10.91 9.43 o 10 3 0 102.71 112.98 10.69 o 11 3 0 8.89 8.58 7.49 o 12 3 0 195.13 199.21 11.96 o 13 3 0 172.68 176.99 11.42 o 14 3 0 53.68 48.03 10.53 o 15 3 0 15.29 27.98 18.84 o 0 4 0 10854.01 10753.38 175.17 o 1 4 0 2662.27 2637.13 51.66 o 2 4 0 2728.75 2697.76 33.19 o 3 4 0 1857.20 1651.65 33.83 o 4 4 0 4548.83 4454.04 103.12 o 5 4 0 4042.97 4508.96 52.33 o 6 4 0 263.27 235.61 12.03 o 7 4 0 2409.40 2478.65 33.00 o 8 4 0 3393.80 3372.11 41.81 o 9 4 0 40.81 41.11 7.48 o 10 4 0 2369.29 2436.14 77.86 o 11 4 0 1038.83 1031.82 40.72 o 12 4 0 737.23 779.24 32.75 o 13 4 0 187.18 208.24 13.29 o 14 4 0 656.09 673.39 21.70 o 15 4 0 89.10 64.09 15.71 o 1 5 0 654.96 668.58 12.25 o 2 5 0 891.22 741.29 17.10 o 3 5 0 32.99 53.77 5.25 o 4 5 0 18.40 12.00 6.75 o 5 5 0 2210.83 2235.58 55.17 o 6 5 0 390.33 356.33 9.69 o 7 5 0 250.62 258.13 14.51 o 8 5 0 5.76 11.76 6.21 o 9 5 0 2755.40 2819.12 38.64 o 10 5 0 13.21 16.68 8.55 o 11 5 0 1018.94 994.67 23.58 o 12 5 0 720.06 714.52 19.86 o 13 5 0 167.76 174.46 16.83 o 14 5 0 81.41 41.92 12.59 o 15 5 0 45.47 47.17 30.98 o 0 6 0 5404.48 5261.02 88.50 o 1 6 0 1497.97 1495.37 20.92 o 2 6 0 2.66 9.04 6.00 o 3 6 0 1647.95 1555.98 21.02 o 4 6 0 1040.47 934.09 15.42 o 5 6 0 6.65 4.73 5.86 o 6 6 0 533.75 532.27 12.06 o 7 6 0 2222.01 2339.69 31.79 o 8 6 0 519.68 510.12 11.80 o 9 6 0 86.03 106.35 7.29 o 10 6 0 910.22 928.29 33.65 o 11 6 0 461.26 482.21 16.24 o 12 6 0 10.66 35.72 13.42 o 13 6 0 354.28 282.57 15.74 o 14 6 0 640.25 623.13 37.94 o 1 7 0 3120.92 3000.06 38.57 o 2 7 0 2778.59 2707.66 67.33 o 3 7 0 2011.28 1949.01 44.38 o 4 7 0 59.89 68.92 8.17 o 5 7 0 2864.16 2770.33 61.43 o 6 7 0 1725.90 1722.52 24.98 o 7 7 0 156.09 152.58 9.58 o 8 7 0 325.90 313.97 10.24 o 9 7 0 3176.50 3242.34 50.63 o 10 7 0 1349.00 1355.70 28.87 o 11 7 0 110.30 83.04 15.70 o 12 7 0 267.15 285.02 14.72 o 13 7 0 226.12 230.32 18.62 o 14 7 0 1.22 6.28 15.14 o 0 8 0 3014.16 2877.30 55.27 o 1 8 0 828.74 882.17 15.36 o 2 8 0 219.51 190.72 11.73 o 3 8 0 1547.60 1608.78 22.20 o 4 8 0 1133.68 1190.88 26.21 o 5 8 0 23.54 18.01 7.26 o 6 8 0 267.52 259.06 14.57 o 7 8 0 655.61 628.80 27.45 o 8 8 0 390.64 362.68 12.73 o 9 8 0 18.43 19.47 7.89 o 10 8 0 351.59 339.27 11.47 o 11 8 0 472.73 433.04 13.06 o 12 8 0 1.04 10.93 11.25 o 13 8 0 26.78 30.89 13.57 o 1 9 0 2746.32 2697.32 35.22 o 2 9 0 2698.54 2629.06 34.40 o 3 9 0 1108.71 1114.24 19.29 o 4 9 0 340.44 312.40 10.25 o 5 9 0 5309.66 5468.08 137.97 o 6 9 0 1730.71 1804.04 31.83 o 7 9 0 5.03 -3.36 14.06 o 8 9 0 608.01 640.20 17.87 o 9 9 0 1729.79 1850.40 29.61 o 10 9 0 331.90 315.91 11.02 o 11 9 0 16.14 14.62 8.66 o 12 9 0 184.07 177.07 15.19 o 13 9 0 256.78 224.54 16.34 o 0 10 0 107.60 110.52 14.33 o 1 10 0 207.33 217.63 9.78 o 2 10 0 45.35 41.87 8.71 o 3 10 0 38.42 35.53 8.48 o 4 10 0 993.29 999.47 18.85 o 5 10 0 213.06 194.46 12.88 o 6 10 0 169.65 189.74 17.11 o 7 10 0 479.79 484.65 15.87 o 8 10 0 263.58 253.41 11.84 o 9 10 0 16.06 9.47 10.73 o 10 10 0 181.32 198.47 10.77 o 11 10 0 107.06 94.11 17.67 o 12 10 0 12.84 7.01 14.30 o 1 11 0 3543.35 3664.96 50.99 o 2 11 0 5613.07 5678.51 80.81 o 3 11 0 1895.42 1970.80 31.18 o 4 11 0 1040.94 1032.05 26.37 o 5 11 0 2218.20 2287.19 38.00 o 6 11 0 876.28 1007.90 20.04 o 7 11 0 34.28 40.91 14.53 o 8 11 0 752.24 737.33 20.56 o 9 11 0 874.51 908.53 24.98 o 10 11 0 61.33 75.50 10.43 o 11 11 0 407.03 355.46 43.87 o 0 12 0 244.87 222.73 16.19 o 1 12 0 1063.80 1133.82 22.33 o 2 12 0 1254.51 1266.30 24.29 o 3 12 0 90.33 86.46 9.53 o 4 12 0 170.60 162.91 11.21 o 5 12 0 193.25 180.63 17.58 o 6 12 0 45.29 55.90 11.29 o 7 12 0 269.76 242.21 12.38 o 8 12 0 46.56 31.86 11.37 o 9 12 0 104.83 112.76 16.49 o 10 12 0 11.76 15.64 10.74 o 1 13 0 1561.61 1606.00 29.46 o 2 13 0 1617.08 1662.04 29.66 o 3 13 0 127.80 119.56 14.97 o 4 13 0 708.75 706.09 20.44 o 5 13 0 2401.46 2483.23 43.99 o 6 13 0 1185.35 1191.77 29.65 o 7 13 0 16.17 31.71 12.17 o 8 13 0 608.95 587.51 25.91 o 9 13 0 812.19 816.34 28.37 o 0 14 0 33.15 23.13 14.70 o 1 14 0 2.46 -1.17 10.31 o 2 14 0 131.55 126.42 12.27 o 3 14 0 65.15 64.75 10.79 o 4 14 0 4.19 -5.55 10.20 o 5 14 0 16.39 27.91 11.92 o 6 14 0 305.65 327.91 19.01 o 7 14 0 34.06 63.30 13.92 o 1 15 0 775.55 774.34 21.16 o 2 15 0 1179.20 1219.78 37.08 o 3 15 0 155.88 166.36 17.68 o 4 15 0 6.62 10.82 15.18 o 5 15 0 621.87 620.64 25.82 o -15 1 1 9.69 17.70 14.04 o -14 1 1 235.19 301.20 14.63 o -13 1 1 1177.51 1307.44 23.73 o -12 1 1 773.35 773.87 16.74 o -11 1 1 270.25 259.74 9.27 o -10 1 1 2844.12 2953.84 38.38 o -9 1 1 3788.30 4008.96 47.16 o -8 1 1 743.36 801.98 12.75 o -7 1 1 1929.36 1746.53 34.83 o -6 1 1 12452.95 12183.08 280.65 o -5 1 1 4018.16 3910.38 43.85 o -4 1 1 10607.32 10579.00 107.35 o -3 1 1 35903.88 40307.17 594.11 o -2 1 1 6986.33 6916.80 188.72 o -1 1 1 5084.60 4699.37 450.79 o 1 1 1 2824.86 2668.91 53.26 o 2 1 1 5738.52 5387.98 91.20 o 3 1 1 718.00 753.96 16.19 o 4 1 1 8348.99 7890.10 89.39 o 5 1 1 6305.41 5736.02 65.85 o 6 1 1 3469.21 3463.74 45.49 o 7 1 1 813.62 818.40 14.30 o 8 1 1 3925.02 4015.89 68.64 o 9 1 1 1134.85 1188.62 38.11 o 10 1 1 0.90 4.40 7.41 o 11 1 1 889.90 992.75 22.90 o 12 1 1 1161.22 1304.20 36.39 o 13 1 1 733.82 736.43 22.43 o 14 1 1 7.51 12.72 18.11 o 15 1 1 562.47 561.13 23.84 o -15 2 1 5.91 -13.73 13.73 o -14 2 1 0.70 19.52 10.97 o -13 2 1 27.52 15.96 9.10 o -12 2 1 24.17 23.87 7.59 o -11 2 1 276.41 293.20 10.58 o -10 2 1 4.17 12.62 8.23 o -9 2 1 146.17 144.74 9.18 o -8 2 1 149.03 179.39 15.46 o -7 2 1 54.98 55.39 6.73 o -6 2 1 125.62 179.58 8.27 o -5 2 1 394.15 381.21 11.86 o -4 2 1 175.32 190.63 6.31 o -3 2 1 6499.30 6882.55 77.61 o -2 2 1 8964.54 9134.78 106.43 o -1 2 1 5172.75 5003.11 69.16 o 0 2 1 661.59 657.45 9.75 o 1 2 1 675.47 739.25 17.63 o 2 2 1 2258.84 2355.23 26.27 o 3 2 1 253.24 250.94 5.25 o 4 2 1 55.89 71.71 5.56 o 5 2 1 533.99 545.28 13.71 o 6 2 1 127.55 117.75 6.57 o 7 2 1 1450.95 1471.17 35.64 o 8 2 1 203.61 214.37 11.77 o 9 2 1 104.79 129.14 9.31 o 10 2 1 192.56 224.77 11.11 o 11 2 1 12.89 9.72 8.87 o 12 2 1 3.53 4.50 8.43 o 13 2 1 246.25 268.74 29.18 o 14 2 1 19.83 22.79 12.63 o 15 2 1 249.16 187.30 31.24 o -15 3 1 44.54 41.24 17.98 o -14 3 1 169.13 188.57 12.73 o -13 3 1 464.70 502.07 16.29 o -12 3 1 364.62 372.27 18.94 o -11 3 1 162.37 170.28 7.20 o -10 3 1 1729.45 1731.85 29.65 o -9 3 1 669.86 643.44 14.41 o -8 3 1 7.22 12.47 13.16 o -7 3 1 1736.46 1755.49 43.39 o -6 3 1 11840.86 12151.70 142.40 o -5 3 1 5976.98 6089.29 64.41 o -4 3 1 356.33 345.19 8.34 o -3 3 1 609.65 547.61 9.05 o -2 3 1 12105.56 12122.83 139.84 o -1 3 1 5023.30 5033.45 59.86 o 0 3 1 4257.69 4107.05 80.84 o 1 3 1 12327.15 12437.83 257.21 o 2 3 1 10129.77 9955.46 173.49 o 3 3 1 97.72 111.95 7.23 o 4 3 1 7155.36 7019.02 74.99 o 5 3 1 5748.10 5622.61 73.37 o 6 3 1 10.37 6.66 5.75 o 7 3 1 1213.63 1196.41 19.00 o 8 3 1 7501.01 7407.49 204.44 o 9 3 1 3514.23 3500.55 54.73 o 10 3 1 137.51 129.68 10.95 o 11 3 1 403.23 395.84 13.65 o 12 3 1 907.57 958.23 53.53 o 13 3 1 42.22 37.21 9.27 o 14 3 1 128.84 126.50 17.88 o 15 3 1 30.61 21.23 24.88 o -15 4 1 434.86 378.98 53.34 o -14 4 1 49.66 62.28 11.13 o -13 4 1 5.72 7.72 11.30 o -12 4 1 438.97 429.06 15.89 o -11 4 1 353.82 340.82 20.36 o -10 4 1 40.14 58.99 7.14 o -9 4 1 69.51 74.36 11.25 o -8 4 1 764.87 705.86 14.74 o -7 4 1 23.58 9.80 5.89 o -6 4 1 316.99 341.51 15.25 o -5 4 1 339.11 441.46 18.39 o -4 4 1 81.41 53.36 5.51 o -3 4 1 402.12 321.51 7.74 o -2 4 1 199.35 216.99 7.16 o -1 4 1 4876.18 4885.89 57.21 o 0 4 1 641.22 607.77 10.61 o 1 4 1 766.52 745.97 26.92 o 2 4 1 2448.86 2582.44 65.04 o 3 4 1 2761.60 2626.95 53.71 o 4 4 1 1615.15 1642.25 19.57 o 5 4 1 596.74 671.98 14.41 o 6 4 1 374.43 347.10 10.27 o 7 4 1 171.47 167.33 6.49 o 8 4 1 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o 12 5 1 445.57 405.04 16.60 o 13 5 1 4.12 2.79 11.77 o 14 5 1 7.81 -11.18 11.18 o 15 5 1 334.28 277.31 67.69 o -14 6 1 479.15 442.98 20.60 o -13 6 1 424.04 387.49 17.08 o -12 6 1 489.73 507.35 19.22 o -11 6 1 781.28 823.94 18.84 o -10 6 1 203.74 207.67 11.06 o -9 6 1 1037.11 1061.75 19.46 o -8 6 1 49.43 56.98 7.88 o -7 6 1 1572.13 1672.64 23.27 o -6 6 1 0.44 3.67 7.61 o -5 6 1 1111.78 1051.80 17.64 o -4 6 1 2013.68 1874.15 29.76 o -3 6 1 4157.29 4487.27 55.39 o -2 6 1 418.18 400.36 8.36 o -1 6 1 5037.74 5099.60 71.99 o 0 6 1 2881.67 2773.37 35.42 o 1 6 1 244.74 292.67 8.73 o 2 6 1 25.45 72.64 6.89 o 3 6 1 1783.30 1655.00 25.90 o 4 6 1 3360.37 3559.25 43.66 o 5 6 1 49.65 36.52 5.59 o 6 6 1 1926.23 1911.43 26.74 o 7 6 1 3838.64 3905.02 67.64 o 8 6 1 159.33 161.92 13.71 o 9 6 1 1328.63 1351.08 34.56 o 10 6 1 11.80 4.26 9.18 o 11 6 1 430.90 421.06 17.09 o 12 6 1 18.52 18.52 11.01 o 13 6 1 126.09 116.44 16.94 o 14 6 1 70.33 54.69 14.00 o -14 7 1 158.54 143.19 15.03 o -13 7 1 620.01 569.31 53.90 o -12 7 1 158.86 137.15 10.97 o -11 7 1 48.23 51.26 9.05 o -10 7 1 336.00 294.84 11.48 o -9 7 1 1851.33 1849.11 28.12 o -8 7 1 370.96 352.99 10.96 o -7 7 1 431.61 426.17 11.39 o -6 7 1 2240.09 2291.10 43.44 o -5 7 1 933.61 942.47 17.70 o -4 7 1 1311.24 1300.57 23.99 o -3 7 1 1174.25 1089.39 34.93 o -2 7 1 1746.30 1666.01 21.95 o -1 7 1 1791.04 1792.87 27.21 o 0 7 1 318.67 284.72 12.54 o 1 7 1 1640.80 1656.42 37.43 o 2 7 1 701.28 690.83 13.86 o 3 7 1 34.32 50.46 6.17 o 4 7 1 581.78 488.38 11.75 o 5 7 1 2451.98 2493.37 51.13 o 6 7 1 387.98 375.41 10.68 o 7 7 1 26.25 23.04 7.05 o 8 7 1 278.57 250.49 14.55 o 9 7 1 628.93 670.79 15.42 o 10 7 1 24.84 16.24 9.70 o 11 7 1 208.32 206.94 29.41 o 12 7 1 253.34 255.61 14.08 o 13 7 1 119.46 116.82 13.89 o 14 7 1 177.36 157.68 16.78 o -13 8 1 47.09 39.79 22.84 o -12 8 1 281.61 270.62 13.32 o -11 8 1 488.79 508.88 16.03 o -10 8 1 109.46 128.37 8.36 o -9 8 1 440.17 462.54 12.34 o -8 8 1 1438.71 1518.96 33.70 o -7 8 1 210.73 205.48 12.74 o -6 8 1 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