#------------------------------------------------------------------------------ #$Date: 2021-07-21 08:40:17 +0300 (Wed, 21 Jul 2021) $ #$Revision: 267672 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/42/1564221.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_1564221 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.3911 _cell_length_b 9.3911 _cell_length_c 8.6576 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.6203 _cod_data_source_file bt4115Isup2.hkl _cod_data_source_block I _shelx_title ' FS137-A2 in P-31m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z' 'x, x-y, -z' '-x+y, y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z' '-x, -x+y, z' 'x-y, -y, z' 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 4513.25 4677.07 30.92 o 0 2 0 10522.46 10989.42 80.37 o -1 3 0 10989.80 11145.88 51.79 o 0 3 0 103.65 183.11 1.56 o -2 4 0 664.57 706.91 5.33 o -1 4 0 12159.68 12372.55 52.60 o 0 4 0 1594.11 1643.53 9.03 o -2 5 0 9958.34 10090.56 34.87 o -1 5 0 21319.04 21260.46 116.19 o 0 5 0 41985.45 43398.32 309.75 o -3 6 0 1839.92 1875.96 9.84 o -2 6 0 2720.34 2711.31 9.55 o -1 6 0 4399.09 4571.52 15.54 o 0 6 0 30536.35 30921.72 179.84 o -3 7 0 8094.13 8185.11 25.53 o -2 7 0 1326.17 1332.00 5.53 o -1 7 0 223.91 251.99 2.08 o 0 7 0 183.65 180.13 2.70 o -4 8 0 69.04 81.76 1.98 o -3 8 0 5795.03 5785.70 19.35 o -2 8 0 859.58 863.54 4.45 o -1 8 0 1141.79 1105.44 5.36 o 0 8 0 2802.65 2791.74 16.45 o -4 9 0 47.47 63.07 1.50 o -3 9 0 5.28 14.25 0.87 o -2 9 0 7865.76 7918.52 28.01 o -1 9 0 4586.87 4633.82 18.43 o 0 9 0 4492.19 4410.71 25.37 o -5 10 0 23378.13 23459.27 115.05 o -4 10 0 104.98 134.18 2.25 o -3 10 0 3433.59 3429.32 14.37 o -2 10 0 152.49 168.39 2.37 o -1 10 0 38.03 55.66 1.81 o 0 10 0 4065.69 4042.67 25.60 o -5 11 0 2476.96 2509.62 12.30 o -4 11 0 2289.68 2291.15 12.10 o -3 11 0 410.49 404.59 4.06 o -2 11 0 1671.63 1666.96 9.52 o -1 11 0 4211.35 4240.05 20.03 o 0 11 0 2410.03 2410.89 18.43 o -6 12 0 9519.83 9572.51 61.13 o -5 12 0 36.73 48.85 1.98 o -4 12 0 1186.32 1172.39 8.58 o -3 12 0 119.60 113.45 2.69 o -2 12 0 424.43 431.74 5.11 o -1 12 0 1162.33 1150.97 9.58 o 0 12 0 3945.37 3961.14 37.10 o -6 13 0 12.21 17.80 2.07 o -5 13 0 209.78 211.60 4.35 o -4 13 0 1975.74 1929.25 13.70 o -3 13 0 1853.19 1851.75 14.18 o -2 13 0 1238.34 1246.99 11.07 o -1 13 0 0.20 12.06 1.91 o 0 13 0 32.48 55.36 4.38 o -7 14 0 190.31 176.52 7.20 o -6 14 0 1507.05 1495.64 13.83 o -5 14 0 2.63 12.47 2.85 o -4 14 0 525.83 531.49 7.52 o -3 14 0 1602.53 1609.82 13.42 o -7 15 0 1753.71 1771.56 16.10 o -6 15 0 231.75 235.72 8.42 o 0 1 1 11569.88 10433.22 127.19 o 1 1 1 17420.87 18362.07 129.52 o -1 2 1 1034.59 1197.65 5.16 o 0 2 1 45.70 77.33 0.98 o 1 2 1 807.01 983.04 4.53 o 2 2 1 24899.19 24723.49 205.52 o -1 3 1 6246.25 6442.86 23.61 o 0 3 1 24239.49 24203.66 121.64 o 1 3 1 5726.99 5914.48 22.06 o 2 3 1 5551.10 5701.51 17.98 o 3 3 1 2618.82 2644.35 13.10 o -2 4 1 1733.15 1850.18 8.86 o -1 4 1 3201.32 3143.90 12.30 o 0 4 1 2788.07 2728.59 10.85 o 1 4 1 6804.45 6763.96 22.29 o 2 4 1 1948.00 1969.74 7.18 o 3 4 1 2815.15 2842.58 10.01 o 4 4 1 1731.99 1678.50 10.03 o -2 5 1 2473.69 2444.33 8.31 o -1 5 1 192.40 178.53 1.44 o 0 5 1 18103.24 18316.91 82.74 o 1 5 1 7751.39 7824.64 25.17 o 2 5 1 301.25 269.31 2.02 o 3 5 1 535.88 549.98 3.13 o 4 5 1 2673.60 2679.23 11.29 o 5 5 1 246.96 266.37 3.99 o -3 6 1 1047.04 1044.82 5.88 o -2 6 1 268.65 258.61 2.59 o -1 6 1 2879.68 2936.94 10.21 o 0 6 1 14.43 23.14 1.57 o 1 6 1 6079.47 6077.16 20.40 o 2 6 1 3009.77 2950.71 11.17 o 3 6 1 9055.90 9071.29 31.46 o 4 6 1 29.48 47.44 2.26 o 5 6 1 3175.28 3198.04 15.33 o 6 6 1 1637.21 1659.59 15.00 o -3 7 1 739.08 825.58 4.15 o -2 7 1 9756.54 9729.08 32.55 o -1 7 1 5200.90 5267.86 18.02 o 0 7 1 1951.86 1956.01 8.11 o 1 7 1 2640.39 2662.82 10.59 o 2 7 1 2274.17 2365.03 10.31 o 3 7 1 2994.52 3001.95 13.37 o 4 7 1 901.96 894.59 6.12 o 5 7 1 3037.66 3030.63 15.90 o 6 7 1 1720.20 1718.33 12.58 o 7 7 1 4728.55 4782.72 43.02 o -4 8 1 27888.62 28100.35 158.31 o -3 8 1 4484.41 4527.01 15.90 o -2 8 1 1659.54 1701.17 7.57 o -1 8 1 330.89 319.09 2.78 o 0 8 1 333.67 356.94 2.88 o 1 8 1 4290.15 4337.56 17.71 o 2 8 1 17328.39 17509.16 63.04 o 3 8 1 11.82 21.64 1.30 o 4 8 1 617.53 609.49 5.58 o 5 8 1 748.02 728.75 7.63 o 6 8 1 672.65 645.54 8.10 o 7 8 1 2142.79 2126.19 19.78 o -4 9 1 137.89 155.90 1.95 o -3 9 1 3627.00 3560.58 14.05 o -2 9 1 1338.52 1349.60 6.71 o -1 9 1 429.30 429.97 3.30 o 0 9 1 1802.60 1793.20 8.92 o 1 9 1 597.44 627.52 4.66 o 2 9 1 88.61 93.51 2.21 o 3 9 1 883.07 867.31 6.84 o 4 9 1 421.43 408.39 5.73 o 5 9 1 776.19 769.80 8.87 o 6 9 1 2192.24 2285.26 87.50 o -5 10 1 5.63 13.51 1.66 o -4 10 1 2316.31 2305.48 11.08 o -3 10 1 3673.05 3692.47 16.01 o -2 10 1 77.58 81.18 1.93 o -1 10 1 2265.35 2226.32 11.29 o 0 10 1 2442.21 2459.77 12.52 o 1 10 1 117.71 119.94 2.64 o 2 10 1 2706.83 2690.65 16.27 o 3 10 1 809.40 805.18 8.29 o 4 10 1 1.60 3.56 2.00 o -5 11 1 2101.85 2096.53 11.76 o -4 11 1 3.32 12.09 1.22 o -3 11 1 4450.86 4422.62 21.28 o -2 11 1 278.01 285.81 3.70 o -1 11 1 495.47 504.37 4.89 o 0 11 1 2214.79 2205.38 12.52 o 1 11 1 5177.52 5222.02 28.96 o 2 11 1 219.31 215.39 4.49 o 3 11 1 11.70 13.58 2.25 o -6 12 1 320.57 306.05 5.56 o -5 12 1 482.33 492.72 5.24 o -4 12 1 9.82 15.90 1.59 o -3 12 1 4846.67 4853.86 23.33 o -2 12 1 125.26 137.16 3.05 o -1 12 1 2128.33 2122.08 14.23 o 0 12 1 23.79 25.32 2.25 o 1 12 1 447.02 473.41 6.75 o -6 13 1 1237.49 1239.75 10.62 o -5 13 1 5199.28 5228.49 30.19 o -4 13 1 3432.38 3394.18 21.16 o -3 13 1 2830.77 2810.67 18.30 o -2 13 1 557.43 566.12 6.74 o -1 13 1 898.67 890.37 9.21 o 0 13 1 0.92 11.01 2.08 o -7 14 1 294.01 291.71 8.30 o -6 14 1 0.52 15.28 3.28 o -5 14 1 261.40 252.57 5.17 o -4 14 1 4636.87 4704.58 30.36 o -3 14 1 345.86 337.29 5.90 o -7 15 1 1610.77 1637.33 16.46 o -6 15 1 232.87 233.99 18.19 o 0 0 2 2993.09 2669.50 47.96 o 0 1 2 8717.44 8728.10 36.58 o 1 1 2 377.43 392.66 2.44 o -1 2 2 32011.74 31371.19 244.03 o 0 2 2 5210.97 5281.96 17.18 o 1 2 2 16705.48 16484.76 86.22 o 2 2 2 2096.22 2313.96 12.03 o -1 3 2 34968.80 35817.46 188.78 o 0 3 2 1245.56 1096.93 4.30 o 1 3 2 20257.33 20215.57 95.61 o 2 3 2 10128.54 10284.36 37.41 o 3 3 2 35402.08 35477.56 230.11 o -2 4 2 88794.80 87096.70 819.81 o -1 4 2 3225.90 3335.64 10.77 o 0 4 2 1829.77 1840.73 6.30 o 1 4 2 727.11 717.04 3.20 o 2 4 2 163.77 205.50 1.73 o 3 4 2 12703.88 13088.21 50.88 o 4 4 2 18375.70 18661.17 96.99 o -2 5 2 22.11 36.00 0.84 o -1 5 2 4566.63 4361.32 14.08 o 0 5 2 2133.43 2128.90 7.60 o 1 5 2 4200.51 4174.65 14.30 o 2 5 2 5165.08 5098.79 17.20 o 3 5 2 20.55 37.94 1.70 o 4 5 2 124.95 142.11 2.02 o 5 5 2 1796.93 1777.26 13.35 o -3 6 2 2344.16 2156.81 10.95 o -2 6 2 4454.61 4410.51 14.74 o -1 6 2 4170.96 4096.47 13.64 o 0 6 2 140.91 138.00 1.97 o 1 6 2 1776.73 1745.34 7.24 o 2 6 2 1198.40 1181.39 6.03 o 3 6 2 6.96 18.22 1.37 o 4 6 2 1667.03 1674.74 9.03 o 5 6 2 2645.98 2629.44 13.67 o 6 6 2 822.01 826.35 9.49 o -3 7 2 11991.95 12196.49 38.67 o -2 7 2 560.96 533.29 2.95 o -1 7 2 195.00 218.24 2.02 o 0 7 2 1194.74 1186.46 5.67 o 1 7 2 11.39 18.21 1.27 o 2 7 2 9216.85 9260.82 33.45 o 3 7 2 3220.90 3207.88 13.84 o 4 7 2 1905.58 1868.92 10.35 o 5 7 2 268.37 259.16 3.73 o 6 7 2 461.70 447.38 5.58 o 7 7 2 355.04 323.01 7.61 o -4 8 2 3401.52 3515.11 19.15 o -3 8 2 7671.63 7704.25 26.35 o -2 8 2 4492.19 4551.44 16.63 o -1 8 2 20102.79 20205.34 66.77 o 0 8 2 2425.40 2405.76 10.34 o 1 8 2 9580.65 9583.62 34.55 o 2 8 2 478.43 486.48 4.08 o 3 8 2 556.49 557.08 4.72 o 4 8 2 1120.03 1105.50 7.70 o 5 8 2 1041.73 1036.61 8.99 o 6 8 2 1600.76 1591.90 12.85 o -4 9 2 2561.53 2499.47 11.22 o -3 9 2 4653.99 4625.34 18.15 o -2 9 2 7024.64 7128.61 27.56 o -1 9 2 1275.91 1289.16 6.95 o 0 9 2 1997.33 1987.97 9.65 o 1 9 2 2599.81 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286.34 2.92 o -2 9 3 7899.18 7835.15 30.77 o -1 9 3 6276.15 6280.75 24.91 o 0 9 3 565.97 577.62 4.47 o 1 9 3 598.22 614.05 4.92 o 2 9 3 47.68 59.50 2.10 o 3 9 3 64.09 66.29 2.40 o 4 9 3 5508.63 5515.10 30.22 o 5 9 3 5273.58 5304.08 32.50 o -5 10 3 1233.75 1190.24 10.15 o -4 10 3 6.57 19.28 1.70 o -3 10 3 1962.49 1971.71 10.39 o -2 10 3 246.83 244.43 3.09 o -1 10 3 2696.57 2683.83 13.43 o 0 10 3 535.75 541.62 5.03 o 1 10 3 5645.48 5674.82 26.62 o 2 10 3 19.23 25.19 1.86 o 3 10 3 2708.98 2703.80 18.16 o 4 10 3 1167.49 1136.96 11.26 o -5 11 3 2710.37 2671.23 13.59 o -4 11 3 2841.12 2821.98 14.29 o -3 11 3 3174.58 3160.15 15.66 o -2 11 3 447.51 442.96 4.62 o -1 11 3 4190.55 4156.13 20.73 o 0 11 3 2968.31 2957.17 17.68 o 1 11 3 568.86 562.92 6.66 o 2 11 3 120.33 113.00 4.21 o 3 11 3 606.25 587.00 11.00 o -6 12 3 6368.51 6357.55 41.47 o -5 12 3 1039.23 1016.03 7.90 o -4 12 3 3.98 20.30 1.94 o -3 12 3 1668.06 1681.68 11.85 o -2 12 3 73.85 75.85 2.77 o -1 12 3 696.93 690.84 7.50 o 0 12 3 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28.04 o 1 5 4 13195.34 13197.01 44.27 o 2 5 4 1408.68 1356.06 6.72 o 3 5 4 3.14 11.59 0.98 o 4 5 4 189.29 191.43 2.73 o 5 5 4 11.39 15.82 2.05 o -3 6 4 34394.80 34791.30 254.10 o -2 6 4 379.04 367.62 2.57 o -1 6 4 17106.01 17247.19 55.58 o 0 6 4 4890.46 5048.60 18.25 o 1 6 4 2132.76 2133.45 9.36 o 2 6 4 4212.25 4222.00 17.04 o 3 6 4 4093.18 4068.92 17.86 o 4 6 4 3552.29 3516.18 17.29 o 5 6 4 8262.68 8258.61 37.74 o 6 6 4 3.59 14.48 2.58 o -3 7 4 5762.30 5892.38 22.47 o -2 7 4 992.74 949.29 4.92 o -1 7 4 7358.08 7244.66 25.78 o 0 7 4 4096.73 4046.76 15.83 o 1 7 4 11364.81 11275.93 41.52 o 2 7 4 3114.38 3103.38 14.34 o 3 7 4 0.68 23.38 1.59 o 4 7 4 28.05 38.31 1.91 o 5 7 4 2136.93 2113.48 13.86 o 6 7 4 29.35 27.43 2.14 o 7 7 4 2419.52 2420.95 23.69 o -4 8 4 10641.07 10612.22 59.18 o -3 8 4 132.28 139.94 2.02 o -2 8 4 1.31 13.30 1.45 o -1 8 4 1547.86 1504.16 7.49 o 0 8 4 31.58 43.68 1.64 o 1 8 4 606.06 613.97 4.88 o 2 8 4 5165.99 5167.39 22.55 o 3 8 4 573.71 564.96 5.49 o 4 8 4 364.32 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