#------------------------------------------------------------------------------ #$Date: 2022-06-02 05:17:31 +0300 (Thu, 02 Jun 2022) $ #$Revision: 275740 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108989.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_2108989 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 9.56380(10) _cell_length_b 9.56380(10) _cell_length_c 7.57900(10) _exptl_crystal_F_000 772 _reflns_d_resolution_high 0.3692 _cod_data_source_file xk509390Ksup2.hkl _cod_data_source_block 90K _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.35 _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 11181.60 12542.50 262.00 o 1 1 0 12210.60 13831.90 222.77 o 0 3 0 19553.70 19904.70 317.00 o -2 4 0 57512.30 60892.90 1625.28 o 2 2 0 56339.80 58648.50 794.48 o -1 5 0 21344.50 21229.30 269.74 o 1 4 0 21096.50 21352.50 299.01 o -3 6 0 34607.50 35728.40 765.95 o 3 3 0 38155.90 39496.40 521.27 o 0 6 0 31329.50 30857.70 498.38 o -2 7 0 42682.10 42320.80 636.01 o 2 5 0 42783.30 42133.70 636.17 o -4 8 0 12122.60 12404.70 128.35 o 4 4 0 10317.90 10136.60 130.38 o -1 8 0 4095.62 4119.29 47.37 o 1 7 0 4090.59 4086.91 87.85 o -3 9 0 10636.40 10715.20 150.30 o 3 6 0 10009.90 9905.26 176.14 o 0 9 0 43660.10 42072.00 1161.53 o -5 10 0 10640.10 10487.50 183.36 o 5 5 0 10412.20 10497.50 113.78 o -2 10 0 4885.57 4779.77 90.98 o 2 8 0 4868.73 4849.82 48.23 o -4 11 0 20260.90 20090.50 246.70 o 4 7 0 20351.40 20125.80 187.36 o -1 11 0 3389.51 3354.66 49.14 o 1 10 0 4168.72 4158.06 60.56 o -6 12 0 4250.52 4143.67 104.92 o 6 6 0 3628.24 3661.07 65.45 o -3 12 0 4528.78 4553.46 80.78 o 3 9 0 5421.09 5348.28 66.01 o 0 12 0 3949.47 3925.99 83.77 o -5 13 0 5325.72 5267.65 76.72 o 5 8 0 5506.18 5492.24 64.93 o -2 13 0 16273.60 16547.10 326.37 o 2 11 0 15905.60 15932.70 241.43 o -7 14 0 14826.40 14438.80 193.51 o 7 7 0 14443.80 14153.00 342.63 o -4 14 0 4285.57 4184.71 156.28 o 4 10 0 3730.88 3804.33 51.20 o -1 14 0 2848.01 2946.75 60.00 o 1 13 0 2971.17 3054.27 56.20 o -6 15 0 8036.66 7507.07 152.04 o 6 9 0 7832.94 7798.48 76.17 o -3 15 0 2953.92 3070.94 78.34 o 3 12 0 2902.98 2947.44 53.20 o 0 15 0 8114.85 7857.56 78.85 o -8 16 0 2036.36 2009.64 110.22 o 8 8 0 2031.31 2136.78 65.62 o -5 16 0 6377.55 6524.23 116.64 o 5 11 0 6340.96 6374.27 67.45 o -2 16 0 6450.28 6441.26 61.32 o 2 14 0 6512.22 6371.02 65.97 o -7 17 0 2278.89 2272.91 36.05 o 7 10 0 2734.15 2797.51 48.01 o -4 17 0 3286.02 3209.33 42.50 o 4 13 0 2902.94 2847.14 50.63 o -1 17 0 1921.42 1924.44 39.20 o 1 16 0 2661.49 2754.31 50.34 o -9 18 0 9174.86 8945.36 143.80 o 9 9 0 8628.63 8542.66 97.52 o -6 18 0 2294.88 2207.03 38.54 o 6 12 0 1951.04 1999.11 41.92 o -3 18 0 2758.94 2727.45 47.22 o 3 15 0 2749.08 2773.14 44.39 o 0 18 0 6597.42 6659.86 58.78 o -8 19 0 1248.15 1288.99 32.05 o 8 11 0 1328.33 1377.61 35.65 o -5 19 0 1416.28 1415.79 47.63 o 5 14 0 1695.07 1752.45 39.95 o -2 19 0 1369.41 1370.53 37.18 o 2 17 0 1476.67 1507.98 37.00 o -10 20 0 804.67 854.31 39.45 o 10 10 0 911.43 976.10 37.25 o -7 20 0 11061.80 11176.50 192.08 o 7 13 0 10993.40 11242.80 116.96 o -4 20 0 4927.22 4974.59 65.26 o 4 16 0 4717.29 4863.44 80.81 o -1 20 0 753.30 777.20 31.10 o 1 19 0 771.12 794.85 31.14 o -9 21 0 1239.55 1260.04 42.25 o 9 12 0 1305.76 1347.17 29.12 o -6 21 0 798.26 821.82 43.92 o 6 15 0 745.21 773.17 25.95 o -3 21 0 1048.33 1090.28 39.60 o 3 18 0 1211.61 1264.51 39.92 o 0 21 0 603.68 592.66 25.80 o -11 22 0 5353.95 5352.55 85.60 o 11 11 0 5646.33 5821.39 69.82 o -8 22 0 1869.49 1782.58 58.31 o 8 14 0 1795.21 1797.02 35.91 o -5 22 0 1778.63 1830.71 58.10 o 5 17 0 1804.35 1850.75 58.11 o -2 22 0 6264.30 6166.41 140.18 o 2 20 0 6371.00 6363.79 98.72 o -10 23 0 1255.39 1255.93 43.33 o 10 13 0 805.57 817.20 53.51 o -7 23 0 1855.94 1825.89 52.36 o 7 16 0 1991.61 2103.03 55.67 o -4 23 0 2063.66 2092.48 48.29 o 4 19 0 1367.50 1401.68 32.68 o -12 24 0 1176.94 1187.70 44.96 o 12 12 0 1228.87 1383.17 48.32 o -9 24 0 2287.13 2263.10 52.41 o 9 15 0 2267.74 2231.11 47.50 o -6 24 0 1723.90 1667.27 39.35 o 6 18 0 1805.70 1786.27 32.63 o -11 25 0 1865.26 1510.09 38.62 o 11 14 0 1747.83 1454.09 101.26 o -8 25 0 1176.77 1044.18 36.47 o 8 17 0 1061.98 1021.94 22.40 o -1 1 1 10044.80 11602.70 144.03 o 0 2 1 73490.20 83109.20 2434.39 o -2 3 1 20321.10 21886.70 304.08 o -3 2 1 18371.70 18934.10 200.72 o -4 4 1 56224.90 58897.10 1353.75 o -1 4 1 18475.20 19212.60 203.60 o 1 3 1 17704.60 17968.70 218.92 o -3 5 1 23630.20 24136.40 349.40 o -5 3 1 22420.10 22459.00 218.01 o 0 5 1 22553.70 22125.30 317.72 o -5 6 1 22123.50 21989.90 231.91 o -6 5 1 23918.00 23988.60 302.35 o -2 6 1 26497.50 26248.90 308.34 o 2 4 1 25774.00 25966.80 409.96 o -7 7 1 11254.20 11486.40 133.53 o -4 7 1 20247.90 20019.40 274.48 o -7 4 1 19826.10 19623.50 224.04 o -1 7 1 15431.60 15279.10 189.88 o 1 6 1 13443.90 13168.00 190.92 o -6 8 1 10726.00 10808.30 130.74 o -8 6 1 10095.70 9717.71 113.98 o -3 8 1 14177.50 13955.40 178.36 o 3 5 1 16711.20 16652.50 169.31 o 0 8 1 5786.64 5843.37 79.32 o -8 9 1 5242.48 5283.30 67.68 o -9 8 1 4527.94 4402.41 68.76 o -5 9 1 25673.50 26400.80 407.23 o -9 5 1 25492.40 25385.20 284.72 o -2 9 1 22984.20 23069.60 330.09 o 2 7 1 22908.00 22456.80 393.95 o -10 10 1 3228.17 3164.15 50.19 o -7 10 1 5673.20 5695.68 84.78 o -10 7 1 6225.81 6266.80 60.09 o -4 10 1 7250.68 7055.24 89.41 o 4 6 1 7428.57 7177.29 66.94 o -1 10 1 4060.55 4094.81 57.98 o 1 9 1 3791.99 3752.48 44.93 o -9 11 1 28792.10 28178.20 306.01 o -11 9 1 29828.10 29738.10 441.80 o -6 11 1 10772.20 10610.20 139.58 o -11 6 1 10960.00 10975.20 84.90 o -3 11 1 6546.83 6429.69 53.93 o 3 8 1 6232.34 6088.14 65.31 o 0 11 1 22969.70 22649.40 446.34 o -11 12 1 3511.33 3510.44 52.51 o -12 11 1 3036.11 3020.37 46.22 o -8 12 1 7338.68 7378.96 127.68 o -12 8 1 5883.92 5933.81 59.72 o -5 12 1 6220.83 6109.96 66.03 o 5 7 1 6988.23 7128.07 63.17 o -2 12 1 4546.86 4601.43 79.93 o 2 10 1 3405.66 3439.14 64.90 o -13 13 1 5442.30 5388.38 65.47 o -10 13 1 4472.86 4433.99 71.45 o -13 10 1 4447.56 4502.33 55.23 o -7 13 1 5282.36 5126.77 78.22 o -13 7 1 6061.15 5974.43 63.02 o -4 13 1 13623.70 13598.30 140.99 o 4 9 1 13979.60 13981.40 135.79 o -1 13 1 4128.87 4296.24 113.19 o 1 12 1 4751.60 4850.12 69.82 o -12 14 1 3656.82 3731.81 77.13 o -14 12 1 3126.16 3149.23 55.70 o -9 14 1 5026.15 4839.48 95.84 o -14 9 1 5226.27 5268.00 61.69 o -6 14 1 10008.90 9724.34 106.81 o 6 8 1 8683.89 8749.49 82.79 o -3 14 1 4260.63 4325.23 92.94 o 3 11 1 4199.30 4180.83 58.41 o 0 14 1 2517.42 2506.87 50.13 o -14 15 1 5091.97 4924.17 74.12 o -15 14 1 6204.43 6163.29 91.93 o -11 15 1 9362.49 9105.00 140.64 o -15 11 1 9213.14 9291.18 101.67 o -8 15 1 3725.98 3713.16 100.59 o -15 8 1 4630.96 4638.68 64.18 o -5 15 1 3696.74 3684.40 111.02 o 5 10 1 4709.13 4866.23 65.79 o -2 15 1 5685.86 5607.32 95.82 o 2 13 1 5428.11 5465.50 103.57 o -16 16 1 5547.78 5560.02 68.16 o -13 16 1 4861.83 4813.87 48.81 o -16 13 1 4717.57 4686.82 70.74 o -10 16 1 3431.55 3479.62 104.63 o -16 10 1 3366.31 3455.80 52.99 o -7 16 1 7440.44 7511.52 152.16 o 7 9 1 7318.81 7385.78 90.86 o -4 16 1 4262.43 3983.99 122.04 o 4 12 1 4546.18 4552.20 86.58 o -1 16 1 3725.25 3772.90 47.67 o 1 15 1 2847.02 2807.80 43.88 o -15 17 1 3151.45 3142.99 44.36 o -17 15 1 2914.59 2867.20 51.48 o -12 17 1 2815.29 2853.56 44.19 o -17 12 1 4003.76 4238.69 56.26 o -9 17 1 2701.30 2669.64 43.56 o -17 9 1 2684.27 2714.95 56.11 o -6 17 1 3568.05 3441.76 45.54 o 6 11 1 3655.70 3680.46 59.72 o 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-20 15 1 2661.30 2735.67 41.59 o -12 20 1 1146.84 1085.66 45.39 o -20 12 1 1092.97 1119.81 30.05 o -9 20 1 7660.78 7704.40 90.77 o 9 11 1 8090.25 8381.22 87.43 o -6 20 1 1554.36 1563.46 40.43 o 6 14 1 1564.21 1675.85 37.19 o -3 20 1 1473.93 1500.06 36.49 o 3 17 1 1474.40 1506.71 31.19 o 0 20 1 2858.71 2874.81 80.11 o -20 21 1 609.87 612.70 23.64 o -21 20 1 601.66 619.94 24.41 o -17 21 1 1711.23 1727.30 47.75 o -21 17 1 1350.38 1386.97 35.69 o -14 21 1 1646.06 1771.62 64.73 o -21 14 1 2272.20 2380.96 37.07 o -11 21 1 1075.37 1082.39 31.23 o -21 11 1 909.35 938.73 26.37 o -8 21 1 2453.86 2479.04 45.67 o 8 13 1 1880.97 1963.99 41.00 o -5 21 1 1342.92 1355.23 41.85 o 5 16 1 1752.55 1770.97 31.53 o -2 21 1 1038.74 1071.80 31.77 o 2 19 1 740.34 737.10 27.77 o -22 22 1 2149.24 1971.56 64.92 o -19 22 1 923.47 954.37 31.37 o -22 19 1 1380.25 1425.04 30.86 o -16 22 1 1885.19 1978.27 62.01 o -22 16 1 2202.55 2304.49 63.96 o -13 22 1 3697.10 3766.04 80.14 o -22 13 1 3740.81 3907.16 53.32 o -10 22 1 1082.15 1143.31 37.11 o 10 12 1 1562.14 1621.71 32.67 o -7 22 1 1822.41 1784.48 58.00 o 7 15 1 1981.46 1988.29 62.62 o -4 22 1 4415.17 4606.40 80.36 o 4 18 1 4382.94 4528.28 72.55 o -1 22 1 663.11 630.78 40.25 o 1 21 1 1000.84 1011.01 35.44 o -21 23 1 862.98 829.46 25.81 o -23 21 1 678.96 633.95 48.15 o -18 23 1 1342.59 1335.18 43.35 o -23 18 1 1565.33 1624.01 63.20 o -15 23 1 2370.33 2505.68 77.22 o -23 15 1 1818.91 1949.15 52.65 o -12 23 1 1084.15 1082.03 39.93 o -23 12 1 1246.89 1278.61 39.44 o -9 23 1 1392.82 1400.10 35.16 o 9 14 1 1477.33 1581.59 50.18 o -6 23 1 1338.27 1376.12 44.43 o 6 17 1 1239.84 1333.32 45.70 o -3 23 1 1049.66 1028.25 35.73 o 3 20 1 1059.64 1041.87 34.22 o -20 24 1 2791.42 2610.67 78.96 o -24 20 1 2675.31 2450.35 54.63 o -17 24 1 1391.70 1349.32 38.29 o -24 17 1 1449.60 1438.32 31.39 o -14 24 1 859.67 857.42 48.79 o -24 14 1 1119.03 1147.84 36.92 o -11 24 1 4012.92 3856.67 154.05 o 11 13 1 3898.63 3720.72 58.02 o -8 24 1 1300.02 1296.11 35.92 o 8 16 1 1402.39 1390.76 31.62 o -5 24 1 833.07 799.09 25.68 o 5 19 1 1217.19 1197.86 40.28 o -16 25 1 2870.32 2598.78 39.00 o -25 16 1 2833.59 2653.94 76.77 o -13 25 1 1256.77 1030.42 35.16 o -25 13 1 1186.91 1153.67 49.88 o -10 25 1 1347.54 1154.40 36.46 o 10 15 1 910.02 861.95 20.55 o 7 18 1 2574.05 2361.02 50.10 o 0 1 2 9760.52 10377.30 116.15 o -2 2 2 156938.00 180924.00 4020.16 o -1 3 2 18639.10 18914.10 228.10 o 1 2 2 19219.20 19962.90 169.72 o -3 4 2 35336.20 37508.40 629.14 o -4 3 2 38651.10 41775.20 483.08 o 0 4 2 42869.70 42995.00 845.77 o -5 5 2 35790.70 36352.50 592.75 o -2 5 2 25571.30 25415.80 344.53 o 2 3 2 25679.50 26069.20 173.95 o -4 6 2 28164.60 28287.60 431.15 o -6 4 2 27671.70 27932.50 388.73 o -1 6 2 7714.94 7713.99 78.85 o 1 5 2 9214.02 9284.64 113.26 o -6 7 2 9382.54 9226.75 72.86 o -7 6 2 9671.11 9570.26 137.38 o -3 7 2 20584.80 20364.00 227.46 o 3 4 2 19663.90 19389.70 178.88 o 0 7 2 75601.00 73444.30 1865.78 o -8 8 2 7394.54 7272.37 69.85 o -5 8 2 10180.00 10415.00 140.54 o -8 5 2 10457.30 10536.20 162.20 o -2 8 2 10681.20 10504.70 117.19 o 2 6 2 10445.60 10297.30 121.92 o -7 9 2 40894.30 40576.00 794.15 o -9 7 2 41153.20 40446.80 749.97 o -4 9 2 16696.10 16469.10 290.71 o 4 5 2 16610.60 16427.30 194.16 o -1 9 2 5248.54 5105.79 64.39 o 1 8 2 5542.10 5466.20 54.11 o -9 10 2 2965.58 2894.87 57.36 o -10 9 2 3553.19 3569.96 68.57 o -6 10 2 9128.23 9167.24 132.36 o -10 6 2 7349.11 7415.51 63.19 o -3 10 2 5929.09 6032.76 84.90 o 3 7 2 6736.75 6837.28 77.95 o 0 10 2 2731.76 2649.11 36.53 o -11 11 2 21592.30 21601.20 432.63 o -8 11 2 4472.16 4450.58 87.17 o -11 8 2 5073.48 5046.48 54.71 o -5 11 2 10981.30 10422.60 114.68 o 5 6 2 10944.50 10860.90 73.48 o -2 11 2 21686.00 21655.00 389.12 o 2 9 2 20641.90 20453.80 243.49 o -10 12 2 3931.81 3843.85 57.53 o -12 10 2 4221.23 4280.08 72.26 o -7 12 2 7874.02 7665.41 102.11 o -12 7 2 7864.08 7890.92 65.37 o -4 12 2 5019.43 4846.80 61.55 o 4 8 2 4954.97 4904.77 56.54 o -1 12 2 3113.59 3096.46 58.21 o 1 11 2 3220.02 3228.11 50.50 o -12 13 2 2379.94 2363.91 46.21 o -13 12 2 2654.06 2733.43 48.95 o -9 13 2 14398.60 14037.20 137.20 o -13 9 2 14216.50 14047.60 136.93 o -6 13 2 14679.90 14146.20 116.62 o 6 7 2 14443.20 14317.10 90.53 o -3 13 2 3469.63 3463.14 71.20 o 3 10 2 4442.70 4550.87 57.46 o 0 13 2 21598.60 21377.30 535.71 o -14 14 2 7504.03 7549.21 95.84 o -11 14 2 4620.33 4676.19 78.69 o -14 11 2 4602.44 4606.08 58.28 o -8 14 2 1822.94 1887.59 43.34 o -14 8 2 1787.38 1781.74 36.77 o -5 14 2 9328.23 9024.15 104.46 o 5 9 2 9429.08 9441.61 78.87 o -2 14 2 4280.60 4284.37 90.47 o 2 12 2 4316.71 4404.93 58.43 o -13 15 2 9071.35 9177.29 260.96 o -15 13 2 9030.09 8887.85 87.78 o -10 15 2 3214.22 3209.74 85.72 o -15 10 2 3272.80 3303.10 49.42 o -7 15 2 4636.14 4614.46 78.92 o 7 8 2 4443.42 4498.97 73.29 o -4 15 2 6183.34 5824.18 140.30 o 4 11 2 6126.17 6105.15 65.54 o -1 15 2 1508.41 1577.54 35.70 o 1 14 2 1473.74 1441.67 35.52 o -15 16 2 2334.88 2362.48 51.73 o -16 15 2 2368.72 2400.19 44.02 o 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