#------------------------------------------------------------------------------ #$Date: 2022-06-02 05:17:31 +0300 (Thu, 02 Jun 2022) $ #$Revision: 275740 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108993.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_2108993 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 9.56650(10) _cell_length_b 9.56650(10) _cell_length_c 7.59110(10) _exptl_crystal_F_000 768 _reflns_d_resolution_high 0.3694 _cod_data_source_file xk5093Sample7_1_NoBisup6.hkl _cod_data_source_block Sample7_1_NoBi _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.60 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 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 -1 2 0 10957.80 12082.20 310.59 o 1 1 0 11028.90 11982.90 597.55 o 0 3 0 18093.30 18137.30 202.79 o -2 4 0 53816.10 53103.70 1122.87 o 2 2 0 53995.00 54162.40 1974.85 o -1 5 0 19444.80 19731.70 167.35 o 1 4 0 19439.50 19477.00 279.18 o -3 6 0 34463.80 35002.90 262.86 o 3 3 0 34719.90 35808.70 826.36 o 0 6 0 27606.20 27447.90 336.03 o -2 7 0 38283.10 36898.70 812.54 o 2 5 0 38297.00 37738.20 710.24 o -4 8 0 9768.03 9628.67 138.25 o 4 4 0 9504.53 9672.98 216.73 o -1 8 0 3253.82 3349.03 27.37 o 1 7 0 3234.95 3260.67 38.76 o -3 9 0 8435.52 8240.41 71.92 o 3 6 0 8342.35 8184.64 99.30 o 0 9 0 36100.20 34400.10 333.14 o -5 10 0 8158.00 7923.68 250.25 o 5 5 0 8091.68 8090.25 51.76 o -2 10 0 3458.98 3555.28 69.54 o 2 8 0 3468.36 3423.52 29.94 o -4 11 0 16002.00 15474.80 136.71 o 4 7 0 16015.30 15872.10 152.87 o -1 11 0 2538.60 2509.80 25.34 o 1 10 0 2640.53 2623.58 27.11 o -6 12 0 3106.70 3015.25 35.17 o 6 6 0 3036.40 2967.00 24.97 o -3 12 0 3402.72 3357.32 38.86 o 3 9 0 3521.95 3568.85 41.93 o 0 12 0 2416.61 2377.05 29.35 o -5 13 0 3621.85 3519.94 35.76 o 5 8 0 3635.10 3615.43 37.67 o -2 13 0 11476.90 11346.30 71.03 o 2 11 0 11432.70 11412.60 88.03 o -7 14 0 10318.40 9838.16 120.81 o 7 7 0 10263.50 10156.50 188.07 o -4 14 0 2593.05 2539.09 36.10 o 4 10 0 2540.09 2500.35 42.19 o -1 14 0 1688.11 1647.27 23.72 o 1 13 0 1712.06 1690.02 15.82 o -6 15 0 5110.45 4978.34 68.23 o 6 9 0 5079.21 5131.70 47.72 o -3 15 0 1647.84 1648.37 17.90 o 3 12 0 1622.12 1672.89 20.24 o 0 15 0 4556.14 4441.58 75.42 o -8 16 0 1173.62 1143.23 29.42 o 8 8 0 1174.15 1201.46 24.01 o -5 16 0 3798.70 3681.13 81.03 o 5 11 0 3792.90 3811.27 59.89 o -2 16 0 3690.23 3618.12 36.68 o 2 14 0 3704.24 3640.28 41.92 o -7 17 0 1360.32 1334.46 13.72 o 7 10 0 1403.23 1422.89 19.29 o -4 17 0 1668.59 1625.50 29.06 o 4 13 0 1627.48 1621.53 14.99 o -1 17 0 1291.32 1321.31 17.17 o 1 16 0 1358.59 1391.21 17.15 o -9 18 0 5236.61 5118.60 41.48 o 9 9 0 5179.65 5190.71 78.10 o -6 18 0 1066.06 1026.47 12.01 o 6 12 0 1033.35 1034.57 17.11 o -3 18 0 1285.10 1278.04 16.57 o 3 15 0 1286.74 1315.40 20.82 o 0 18 0 3147.27 3076.80 38.91 o -8 19 0 502.86 510.69 9.62 o 8 11 0 514.11 527.54 11.68 o -5 19 0 790.63 804.40 14.18 o 5 14 0 817.70 871.35 13.09 o -2 19 0 475.58 487.11 11.00 o 2 17 0 490.31 513.63 13.19 o -10 20 0 245.81 251.20 11.57 o 10 10 0 254.53 284.31 11.24 o -7 20 0 5703.69 5595.53 31.97 o 7 13 0 5694.52 5776.40 57.03 o -4 20 0 2326.58 2322.01 22.52 o 4 16 0 2306.74 2335.01 23.15 o -1 20 0 209.38 210.08 12.19 o 1 19 0 209.71 214.20 10.71 o -9 21 0 434.27 450.63 10.08 o 9 12 0 438.74 463.28 8.06 o -6 21 0 298.40 295.89 8.23 o 6 15 0 295.04 300.27 6.56 o -3 21 0 358.83 383.88 10.80 o 3 18 0 366.52 384.79 8.97 o 0 21 0 126.98 130.99 6.40 o -11 22 0 2701.15 2717.98 44.86 o 11 11 0 2724.93 2792.18 61.86 o -8 22 0 715.66 706.43 11.81 o 8 14 0 701.74 720.08 11.60 o -5 22 0 609.99 624.48 12.23 o 5 17 0 607.55 618.37 10.06 o -2 22 0 2590.04 2546.40 106.09 o 2 20 0 2600.04 2671.51 66.63 o -10 23 0 476.14 474.32 13.80 o 10 13 0 440.97 448.85 9.41 o -7 23 0 686.65 698.77 12.82 o 7 16 0 695.82 709.04 16.33 o -4 23 0 784.57 779.14 37.42 o 4 19 0 740.44 720.77 18.65 o -12 24 0 431.60 442.71 16.52 o 12 12 0 431.86 467.40 11.33 o -9 24 0 782.20 749.72 23.57 o 9 15 0 783.19 792.96 10.34 o -6 24 0 556.53 547.21 14.37 o 6 18 0 561.36 558.31 32.16 o -11 25 0 559.42 539.52 9.97 o 11 14 0 552.88 531.64 10.90 o -8 25 0 390.19 368.81 10.35 o 8 17 0 386.20 383.91 7.81 o 0 2 1 70689.40 72580.80 1952.24 o -2 3 1 18394.60 19133.40 163.56 o -3 2 1 18251.10 19083.00 210.78 o -4 4 1 52999.80 55070.30 979.14 o -1 4 1 16691.00 17169.90 134.57 o 1 3 1 16570.80 17143.00 147.55 o -3 5 1 21205.10 21162.40 149.67 o -5 3 1 21076.40 21271.20 301.21 o 0 5 1 20382.70 20037.30 187.60 o -5 6 1 20913.10 21068.20 113.75 o -6 5 1 21104.90 21285.10 228.71 o -2 6 1 23439.90 23159.50 180.63 o 2 4 1 23356.60 23470.30 382.81 o -7 7 1 9378.12 9587.47 67.88 o -4 7 1 17465.80 17238.20 121.38 o -7 4 1 17420.30 17536.50 216.56 o -1 7 1 12670.70 12543.70 125.04 o 1 6 1 12395.70 12358.90 101.09 o -6 8 1 8690.04 8609.42 82.02 o -8 6 1 8606.66 8540.54 94.85 o -3 8 1 13988.20 13703.00 131.31 o 3 5 1 14330.70 14235.80 219.92 o 0 8 1 4428.16 4399.64 47.12 o -8 9 1 3661.80 3595.14 42.10 o -9 8 1 3562.60 3569.42 48.35 o -5 9 1 21347.60 20887.00 276.36 o -9 5 1 21324.40 21400.70 375.12 o -2 9 1 19000.20 19015.20 137.13 o 2 7 1 18984.60 18757.40 288.24 o -10 10 1 2116.09 2088.32 23.91 o -7 10 1 4586.22 4596.63 72.87 o -10 7 1 4656.43 4688.36 73.46 o -4 10 1 5552.97 5391.19 53.65 o 4 6 1 5606.69 5515.07 28.28 o -1 10 1 2684.42 2645.86 36.50 o 1 9 1 2640.50 2609.02 15.05 o -9 11 1 22878.20 22582.50 175.57 o -11 9 1 23013.00 22652.50 236.06 o -6 11 1 8300.03 8080.38 92.35 o -11 6 1 8324.71 8266.29 60.44 o -3 11 1 4622.48 4492.39 46.83 o 3 8 1 4572.22 4587.70 33.93 o 0 11 1 17434.50 17131.20 139.87 o -11 12 1 2042.64 2076.56 16.07 o -12 11 1 1984.30 1999.61 28.99 o -8 12 1 5421.68 5499.85 62.90 o -12 8 1 5227.91 5207.51 59.84 o -5 12 1 4674.54 4585.32 56.80 o 5 7 1 4770.46 4830.27 32.34 o -2 12 1 2967.16 3045.93 47.94 o 2 10 1 2817.38 2855.45 17.22 o -13 13 1 3535.78 3497.97 22.02 o -10 13 1 2990.90 2929.65 37.51 o -13 10 1 2972.38 3025.73 18.49 o -7 13 1 3836.99 3816.55 48.12 o -13 7 1 3948.86 3993.91 38.66 o -4 13 1 9677.29 9503.90 111.96 o 4 9 1 9723.46 9717.15 81.51 o -1 13 1 2878.15 2890.79 47.68 o 1 12 1 2943.65 2992.45 58.74 o -12 14 1 2038.66 2020.67 27.08 o -14 12 1 1976.08 1998.58 18.62 o -9 14 1 3181.69 3104.05 45.67 o -14 9 1 3205.91 3175.00 27.55 o -6 14 1 6880.67 6649.30 108.51 o 6 8 1 6737.49 6756.57 81.26 o -3 14 1 2496.64 2454.92 28.07 o 3 11 1 2491.02 2510.64 36.06 o 0 14 1 1282.60 1250.22 19.63 o -14 15 1 3690.81 3666.68 55.44 o -15 14 1 3808.31 3821.42 37.73 o -11 15 1 5697.47 5523.57 86.23 o -15 11 1 5681.87 5672.45 53.56 o -8 15 1 2616.99 2625.43 56.14 o -15 8 1 2729.50 2780.81 41.92 o -5 15 1 2913.81 2872.04 50.06 o 5 10 1 3031.52 3043.93 27.73 o -2 15 1 3278.53 3199.81 49.88 o 2 13 1 3247.21 3233.60 36.51 o -16 16 1 2949.09 2903.82 30.88 o -13 16 1 2695.84 2602.03 30.94 o -16 13 1 2685.43 2684.22 17.79 o -10 16 1 1913.84 1835.57 38.60 o -16 10 1 1918.82 1922.23 17.52 o -7 16 1 4504.50 4356.53 41.82 o 7 9 1 4480.47 4458.80 45.08 o -4 16 1 2409.51 2336.77 25.37 o 4 12 1 2449.92 2442.04 36.98 o -1 16 1 1910.91 1910.54 18.33 o 1 15 1 1823.25 1814.63 22.59 o -15 17 1 1529.62 1522.64 19.63 o -17 15 1 1504.75 1517.41 12.70 o -12 17 1 2252.32 2254.10 26.16 o -17 12 1 2378.52 2446.91 26.59 o -9 17 1 1337.89 1304.13 12.72 o -17 9 1 1334.23 1337.13 18.86 o -6 17 1 1836.46 1738.69 14.21 o 6 11 1 1850.73 1810.31 25.91 o -3 17 1 1562.41 1554.50 24.13 o 3 14 1 1612.70 1649.84 15.06 o 0 17 1 882.02 882.50 10.90 o -17 18 1 591.47 613.55 17.23 o -18 17 1 557.39 569.83 8.91 o -14 18 1 1894.77 1881.37 29.46 o -18 14 1 1887.98 1879.35 14.91 o -11 18 1 5362.32 5236.67 43.48 o -18 11 1 5366.99 5372.17 55.46 o -8 18 1 864.87 843.98 17.17 o 8 10 1 815.85 807.85 14.55 o -5 18 1 3350.55 3263.13 41.53 o 5 13 1 3344.49 3356.03 25.79 o -2 18 1 3438.99 3414.49 44.06 o 2 16 1 3455.85 3490.63 29.87 o -19 19 1 111.87 128.24 5.69 o -16 19 1 625.12 625.84 12.09 o -19 16 1 598.75 614.36 9.23 o -13 19 1 971.68 953.35 11.58 o -19 13 1 922.27 937.29 10.85 o -10 19 1 523.93 524.45 13.29 o -19 10 1 490.00 502.75 10.01 o -7 19 1 842.82 872.45 11.88 o 7 12 1 883.63 941.69 11.65 o -4 19 1 1129.74 1103.55 15.49 o 4 15 1 1068.18 1079.13 11.02 o -1 19 1 342.11 353.69 14.88 o 1 18 1 342.54 354.07 9.84 o -18 20 1 2620.07 2649.73 28.33 o -20 18 1 2635.00 2678.56 48.27 o -15 20 1 1111.24 1106.52 14.37 o -20 15 1 1110.94 1134.37 14.25 o -12 20 1 385.24 386.34 9.24 o -20 12 1 382.47 396.56 9.23 o -9 20 1 3862.82 3826.04 23.89 o 9 11 1 3909.17 3972.59 26.70 o -6 20 1 575.17 580.18 16.14 o 6 14 1 576.91 587.07 7.98 o -3 20 1 530.13 528.06 10.55 o 3 17 1 529.61 530.34 10.79 o 0 20 1 1194.29 1234.25 39.52 o -20 21 1 109.07 118.06 6.99 o -21 20 1 108.30 124.55 5.97 o -17 21 1 754.94 775.17 18.06 o -21 17 1 727.43 746.99 12.84 o -14 21 1 785.61 831.29 18.97 o -21 14 1 834.05 876.56 10.10 o -11 21 1 341.90 349.72 9.42 o -21 11 1 328.37 323.99 7.20 o -8 21 1 1039.08 1008.07 19.53 o 8 13 1 996.66 1038.31 17.04 o -5 21 1 618.12 640.05 25.35 o 5 16 1 649.82 688.06 8.94 o -2 21 1 321.35 319.59 16.04 o 2 19 1 301.86 311.97 12.14 o -22 22 1 742.80 745.81 14.35 o -19 22 1 438.38 476.17 14.56 o -22 19 1 470.85 494.82 7.51 o -16 22 1 730.68 762.16 15.21 o -22 16 1 759.42 799.60 10.71 o -13 22 1 1532.72 1512.27 20.27 o -22 13 1 1536.11 1607.97 16.20 o -10 22 1 588.58 633.97 15.25 o 10 12 1 626.17 681.85 9.13 o -7 22 1 717.48 713.79 17.25 o 7 15 1 732.84 749.35 18.70 o -4 22 1 1668.85 1687.33 30.55 o 4 18 1 1669.08 1736.80 22.29 o -1 22 1 296.83 300.31 15.31 o 1 21 1 319.20 322.59 12.03 o -21 23 1 204.13 206.35 8.59 o -23 21 1 194.83 183.23 7.19 o -18 23 1 489.08 499.24 9.35 o -23 18 1 504.86 519.13 8.83 o -15 23 1 937.48 956.29 27.69 o -23 15 1 907.71 915.21 12.06 o -12 23 1 346.35 344.56 12.59 o -23 12 1 359.31 367.85 7.75 o -9 23 1 440.11 447.51 8.73 o 9 14 1 444.83 467.21 9.20 o -6 23 1 499.89 492.99 13.36 o 6 17 1 498.97 501.79 15.96 o -3 23 1 274.53 263.26 10.11 o 3 20 1 276.17 261.98 6.26 o -20 24 1 863.91 848.18 17.61 o -24 20 1 857.19 832.44 10.41 o -17 24 1 450.79 435.45 9.52 o -24 17 1 452.78 444.76 8.65 o -14 24 1 370.70 389.08 10.69 o -24 14 1 388.18 424.44 7.76 o -11 24 1 1485.31 1481.48 18.96 o 11 13 1 1479.58 1472.13 13.04 o -8 24 1 410.13 392.40 14.38 o 8 16 1 415.52 433.30 11.92 o -5 24 1 362.07 365.39 7.85 o 5 19 1 385.31 415.16 8.83 o -16 25 1 924.96 916.41 16.70 o -25 16 1 920.25 865.16 18.09 o -13 25 1 353.80 344.04 8.43 o -25 13 1 351.05 334.18 11.64 o -10 25 1 455.79 421.23 21.71 o 10 15 1 430.52 396.14 11.34 o 7 18 1 837.32 819.97 14.34 o 0 1 2 8998.45 9531.30 58.93 o -2 2 2 151233.00 161286.00 2279.85 o -1 3 2 17350.50 18091.50 155.04 o 1 2 2 17425.60 18443.70 177.51 o -3 4 2 35668.00 36890.30 279.45 o -4 3 2 35786.70 38005.80 509.88 o 0 4 2 39894.80 38950.60 671.94 o -5 5 2 32195.00 32574.30 303.95 o -2 5 2 23287.50 23221.20 190.99 o 2 3 2 23308.40 23652.70 322.90 o -4 6 2 24906.20 24885.90 179.86 o -6 4 2 24858.90 25209.70 412.61 o -1 6 2 7587.20 7580.71 66.26 o 1 5 2 7805.15 7901.37 60.05 o -6 7 2 7984.61 7996.91 79.23 o -7 6 2 8049.49 8046.33 53.44 o -3 7 2 17683.90 17522.90 137.70 o 3 4 2 17570.80 17519.00 205.45 o 0 7 2 66520.20 63834.40 1374.03 o -8 8 2 5534.89 5484.70 31.06 o -5 8 2 8509.92 8619.60 89.92 o -8 5 2 8507.80 8726.93 115.63 o -2 8 2 8629.43 8551.67 125.78 o 2 6 2 8607.33 8404.12 95.05 o -7 9 2 34656.10 33864.90 319.18 o -9 7 2 34694.20 34139.70 489.61 o -4 9 2 13730.60 13583.30 154.12 o 4 5 2 13717.90 13645.30 130.96 o -1 9 2 3984.96 3980.11 25.39 o 1 8 2 4031.37 3889.66 31.18 o -9 10 2 2268.58 2272.20 22.20 o -10 9 2 2346.63 2360.01 19.18 o -6 10 2 6954.53 6858.86 68.03 o -10 6 2 6706.54 6669.03 79.10 o -3 10 2 4851.51 4801.04 46.39 o 3 7 2 4954.37 4992.93 33.57 o 0 10 2 1708.17 1692.55 19.24 o -11 11 2 15705.40 15574.50 117.66 o -8 11 2 3312.73 3271.92 52.97 o -11 8 2 3394.35 3418.84 29.82 o -5 11 2 8339.90 8105.99 101.70 o 5 6 2 8329.60 8331.23 59.28 o -2 11 2 16483.20 15953.30 173.56 o 2 9 2 16341.10 16124.30 140.63 o -10 12 2 2524.35 2502.59 35.08 o -12 10 2 2577.21 2557.53 17.00 o -7 12 2 5563.27 5378.82 55.02 o -12 7 2 5550.83 5513.73 37.35 o -4 12 2 3496.89 3400.11 32.59 o 4 8 2 3512.25 3494.41 23.31 o -1 12 2 1954.99 1921.13 16.40 o 1 11 2 1973.16 1948.94 18.29 o -12 13 2 1547.40 1562.11 20.71 o -13 12 2 1569.68 1638.72 24.96 o -9 13 2 10400.10 10249.70 107.05 o -13 9 2 10373.60 10266.30 42.49 o -6 13 2 10355.80 10085.70 147.73 o 6 7 2 10313.80 10367.00 74.93 o -3 13 2 2625.65 2597.67 36.80 o 3 10 2 2745.31 2773.02 27.04 o 0 13 2 14554.40 14227.50 164.51 o 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