#------------------------------------------------------------------------------ #$Date: 2023-04-05 19:03:59 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282422 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/20/2312063.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_2312063 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.7187 _cell_length_b 11.7187 _cell_length_c 65.0136 _exptl_crystal_F_000 3348.00 _reflns_d_resolution_high 0.8076 _cod_data_source_file jy2027Isup2.hkl _cod_data_source_block I _shelx_title ' JPD1304_0m_a.res in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.35 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 1 0 14645.49 30536.01 591.28 o 0 2 0 69594.11 70097.47 1742.35 o 1 2 0 12946.83 11308.96 138.81 o 2 2 0 5.06 307.54 19.74 o 1 3 0 2108.66 435.39 14.83 o 2 3 0 851.36 1491.08 31.54 o 3 3 0 2869.26 1758.79 57.97 o 0 4 0 8484.48 15168.25 239.39 o 1 4 0 1337.27 1235.25 30.00 o 2 4 0 3873.84 4018.86 64.24 o 3 4 0 13218.94 13311.21 169.48 o 4 4 0 52851.23 42467.07 792.05 o 1 5 0 33.66 -4.79 9.42 o 2 5 0 40165.68 41183.21 468.36 o 3 5 0 9317.20 8200.04 131.03 o 4 5 0 3127.50 3296.38 65.06 o 5 5 0 24354.52 23200.86 382.55 o 0 6 0 22684.49 24775.51 486.21 o 1 6 0 737.81 547.93 32.72 o 2 6 0 343.02 338.38 22.48 o 3 6 0 519.95 534.11 34.68 o 4 6 0 4407.90 4547.88 78.60 o 5 6 0 374.19 340.87 29.95 o 6 6 0 1513.17 1609.77 61.54 o 1 7 0 5.19 60.39 15.60 o 2 7 0 482.59 463.88 32.45 o 3 7 0 2856.88 2957.08 66.37 o 4 7 0 5037.97 4784.13 85.65 o 5 7 0 77.28 225.53 23.34 o 6 7 0 1175.19 1214.91 45.52 o 7 7 0 64.82 83.41 23.31 o 0 8 0 6226.53 6003.22 130.90 o 1 8 0 1919.81 2087.78 49.64 o 2 8 0 124.78 214.55 25.14 o 3 8 0 793.48 1157.64 43.83 o 4 8 0 31.58 70.10 21.50 o 5 8 0 12.98 13.51 21.49 o 6 8 0 116.66 129.00 16.70 o 7 8 0 1854.12 1774.16 33.07 o 8 8 0 2480.48 2452.79 59.42 o 1 9 0 252.60 280.11 27.63 o 2 9 0 12.91 10.17 21.49 o 3 9 0 37.62 92.03 23.78 o 4 9 0 1490.98 1427.79 33.42 o 5 9 0 16.08 67.08 14.41 o 6 9 0 933.24 1007.92 26.84 o 7 9 0 3163.45 3101.98 42.49 o 8 9 0 598.96 635.28 22.03 o 9 9 0 3999.55 3929.22 71.61 o 0 10 0 408.52 438.79 32.20 o 1 10 0 50.02 89.43 23.16 o 2 10 0 42.37 87.59 16.06 o 3 10 0 314.72 429.83 19.23 o 4 10 0 21.47 6.29 14.07 o 5 10 0 2426.54 2591.05 49.99 o 6 10 0 141.92 204.38 15.38 o 7 10 0 162.18 363.40 20.71 o 8 10 0 621.86 715.74 21.38 o 9 10 0 286.09 273.43 15.28 o 10 10 0 541.91 540.97 32.74 o 1 11 0 674.42 603.82 21.54 o 2 11 0 0.16 77.66 18.95 o 3 11 0 497.99 623.77 21.67 o 4 11 0 1000.98 1082.78 27.08 o 5 11 0 419.71 457.42 19.32 o 6 11 0 593.43 522.67 19.73 o 7 11 0 3.10 41.97 10.99 o 8 11 0 142.66 152.79 15.63 o 9 11 0 228.76 201.43 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6281.64 93.03 o 0 4 1 6427.48 5268.93 69.94 o 1 4 1 6517.94 6499.33 92.65 o 2 4 1 2669.01 1735.17 35.35 o 3 4 1 12481.51 12683.29 165.53 o 4 4 1 3115.63 4593.40 88.24 o -4 5 1 1987.78 2020.57 48.67 o -3 5 1 1418.20 1546.95 42.21 o -2 5 1 22810.17 24780.17 293.04 o -1 5 1 576.96 849.51 28.74 o 0 5 1 1702.22 1878.49 38.37 o 1 5 1 519.95 828.57 42.96 o 2 5 1 22534.79 24788.08 284.83 o 3 5 1 1150.30 1226.91 37.53 o 4 5 1 1817.70 1846.37 46.74 o 5 5 1 2778.41 2717.96 58.35 o -5 6 1 693.82 771.15 40.19 o -4 6 1 5719.80 5137.79 85.52 o -3 6 1 10055.45 9881.78 132.18 o -2 6 1 436.74 498.23 24.79 o -1 6 1 5314.91 5436.08 107.75 o 0 6 1 1183.71 1494.39 55.43 o 1 6 1 5760.93 5970.00 98.77 o 2 6 1 423.10 441.77 24.64 o 3 6 1 9400.73 9297.51 132.64 o 4 6 1 5707.89 5234.64 83.32 o 5 6 1 675.83 852.65 45.01 o 6 6 1 1122.84 1126.39 39.48 o -6 7 1 5147.34 4852.98 87.61 o -5 7 1 1661.58 1444.62 41.34 o -4 7 1 470.84 515.56 32.62 o -3 7 1 4304.24 4997.15 91.03 o -2 7 1 1762.95 1452.13 47.27 o -1 7 1 499.16 644.65 29.74 o 0 7 1 5342.51 5178.06 80.91 o 1 7 1 409.68 475.35 26.00 o 2 7 1 1788.65 1496.95 46.28 o 3 7 1 4140.99 4892.93 90.63 o 4 7 1 482.84 565.18 33.35 o 5 7 1 1560.19 1325.43 42.16 o 6 7 1 5515.16 5229.31 84.38 o 7 7 1 2838.07 3007.57 44.26 o -7 8 1 464.37 522.52 20.44 o -6 8 1 761.68 871.82 27.24 o -5 8 1 620.48 758.09 37.43 o -4 8 1 480.85 520.40 30.66 o -3 8 1 2541.97 2261.13 57.58 o -2 8 1 3451.73 3521.97 73.71 o -1 8 1 488.05 555.35 30.13 o 0 8 1 1.69 68.42 19.48 o 1 8 1 509.20 533.24 29.89 o 2 8 1 3376.47 3573.81 77.47 o 3 8 1 2519.82 2350.31 59.45 o 4 8 1 522.55 521.81 32.57 o 5 8 1 618.35 704.53 35.93 o 6 8 1 616.08 732.97 24.51 o 7 8 1 400.93 431.23 19.56 o 8 8 1 3036.89 3051.00 45.71 o -8 9 1 1225.01 1398.84 29.24 o -7 9 1 2185.39 2158.23 35.14 o -6 9 1 906.73 945.38 25.70 o -5 9 1 881.79 844.23 23.41 o -4 9 1 450.59 635.30 23.21 o -3 9 1 2971.27 2965.18 65.59 o -2 9 1 116.07 147.42 25.30 o -1 9 1 177.11 162.56 24.17 o 0 9 1 11.04 -19.76 19.76 o 1 9 1 232.31 291.21 27.49 o 2 9 1 106.46 175.34 25.04 o 3 9 1 2974.87 3010.74 65.83 o 4 9 1 424.55 585.67 23.49 o 5 9 1 896.04 940.36 24.96 o 6 9 1 933.34 934.76 25.75 o 7 9 1 2154.32 2114.00 35.57 o 8 9 1 1225.92 1400.97 30.27 o 9 9 1 4.26 89.29 12.71 o -9 10 1 165.41 147.93 13.23 o -8 10 1 370.90 292.27 15.14 o -7 10 1 5207.44 5324.56 62.74 o -6 10 1 503.05 564.21 19.86 o -5 10 1 2114.42 1921.31 44.52 o -4 10 1 218.62 209.57 16.76 o -3 10 1 218.46 274.95 17.04 o -2 10 1 193.06 192.89 18.00 o -1 10 1 2329.93 2293.49 54.21 o 0 10 1 653.63 995.84 37.07 o 1 10 1 2412.74 2377.08 53.46 o 2 10 1 264.21 275.19 19.21 o 3 10 1 216.98 224.91 16.51 o 4 10 1 207.71 200.79 16.48 o 5 10 1 2120.84 1838.14 43.83 o 6 10 1 438.05 497.00 18.88 o 7 10 1 5304.16 5434.80 66.45 o 8 10 1 419.63 364.24 16.36 o 9 10 1 179.16 161.88 13.47 o 10 10 1 83.40 66.08 14.36 o -9 11 1 158.28 168.43 12.83 o -8 11 1 1617.45 1612.32 58.50 o -7 11 1 1177.95 1056.52 24.21 o -6 11 1 1531.99 1589.52 31.64 o -5 11 1 328.05 336.85 17.12 o -4 11 1 336.23 391.41 18.12 o -3 11 1 1631.53 1373.52 30.83 o -2 11 1 3444.55 3176.66 56.34 o -1 11 1 406.81 454.58 19.56 o 0 11 1 168.22 208.21 16.31 o 1 11 1 307.30 341.37 18.27 o 2 11 1 3348.55 3109.11 55.55 o 3 11 1 1677.44 1411.09 31.05 o 4 11 1 328.34 390.78 18.39 o 5 11 1 304.95 294.06 17.37 o 6 11 1 1403.81 1447.02 30.46 o 7 11 1 1122.33 1011.20 24.07 o 8 11 1 1594.84 1561.59 41.47 o 9 11 1 172.03 189.92 13.69 o -8 12 1 1462.34 1520.68 33.62 o -7 12 1 1060.21 1061.42 25.80 o -6 12 1 786.58 799.07 22.19 o -5 12 1 224.86 240.26 13.87 o -4 12 1 81.42 72.92 11.67 o -3 12 1 28.06 10.19 12.69 o -2 12 1 1072.07 1060.63 27.66 o -1 12 1 699.99 802.27 24.64 o 0 12 1 43.04 30.62 13.38 o 1 12 1 667.66 767.44 24.56 o 2 12 1 1078.32 1030.33 27.50 o 3 12 1 24.00 19.39 12.68 o 4 12 1 81.78 66.22 12.09 o 5 12 1 226.43 256.48 14.26 o 6 12 1 784.69 800.79 23.11 o 7 12 1 986.30 1025.31 24.80 o 8 12 1 1456.10 1513.00 40.52 o -6 13 1 160.50 166.66 13.41 o -5 13 1 37.55 72.78 10.35 o -4 13 1 268.58 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2 6246.82 7061.92 100.34 o 2 4 2 2441.05 2708.02 50.01 o 3 4 2 12239.91 12547.40 163.23 o 4 4 2 14639.08 11862.59 174.97 o -4 5 2 18902.05 18305.96 234.87 o -3 5 2 1363.43 1208.70 38.80 o -2 5 2 24012.46 27287.58 318.57 o -1 5 2 34037.63 34065.47 371.57 o 0 5 2 135.02 15.62 12.08 o 1 5 2 33170.47 32755.16 382.02 o 2 5 2 24037.13 27314.01 310.70 o 3 5 2 1489.10 1381.44 49.00 o 4 5 2 19376.13 18826.31 233.92 o 5 5 2 4863.08 4172.12 75.84 o -5 6 2 568.16 772.65 40.91 o -4 6 2 6426.38 6886.85 103.39 o -3 6 2 1881.61 1890.18 45.79 o -2 6 2 2870.52 2683.40 49.53 o -1 6 2 3896.37 4044.12 82.69 o 0 6 2 2953.91 3362.94 79.01 o 1 6 2 3900.81 4072.37 75.30 o 2 6 2 2848.54 2652.62 51.96 o 3 6 2 2153.66 2161.43 49.46 o 4 6 2 6175.94 6552.70 101.79 o 5 6 2 633.48 795.78 41.78 o 6 6 2 65.99 98.75 20.23 o -6 7 2 221.20 289.67 28.11 o -5 7 2 13.35 87.15 19.95 o -4 7 2 1827.52 1626.37 48.97 o -3 7 2 5678.96 5967.15 103.21 o -2 7 2 2022.67 1824.07 53.70 o -1 7 2 569.48 646.58 30.02 o 0 7 2 3321.34 2732.62 53.15 o 1 7 2 538.77 637.19 29.30 o 2 7 2 2150.82 1977.06 52.59 o 3 7 2 5795.38 6102.42 104.19 o 4 7 2 1891.13 1788.56 47.69 o 5 7 2 21.60 42.07 19.33 o 6 7 2 226.37 312.55 27.30 o 7 7 2 8.40 40.54 15.71 o -7 8 2 2124.06 2228.75 36.37 o -6 8 2 909.58 957.89 27.87 o -5 8 2 1549.63 1613.28 46.71 o -4 8 2 1449.46 1457.30 42.83 o -3 8 2 2447.49 2206.17 56.35 o -2 8 2 1968.45 1785.71 49.00 o -1 8 2 2277.34 2439.55 53.84 o 0 8 2 7560.17 8015.08 111.35 o 1 8 2 2296.00 2451.84 54.81 o 2 8 2 1911.54 1669.92 51.93 o 3 8 2 2181.53 2035.19 57.21 o 4 8 2 1570.53 1606.83 48.49 o 5 8 2 1595.51 1569.37 48.94 o 6 8 2 910.74 959.78 28.34 o 7 8 2 2251.44 2363.24 41.83 o 8 8 2 242.92 294.05 18.19 o -8 9 2 1967.99 2067.24 34.96 o -7 9 2 2032.84 2102.32 34.87 o -6 9 2 859.81 879.69 24.52 o -5 9 2 4522.39 4730.02 50.41 o -4 9 2 318.93 378.68 19.45 o -3 9 2 1335.99 1575.02 55.15 o -2 9 2 344.68 350.95 33.00 o -1 9 2 270.96 236.20 27.09 o 0 9 2 519.70 317.36 27.25 o 1 9 2 513.01 464.77 31.61 o 2 9 2 339.03 439.45 30.73 o 3 9 2 1421.30 1645.61 49.99 o 4 9 2 251.11 323.38 20.04 o 5 9 2 4186.47 4435.10 50.71 o 6 9 2 716.63 748.08 23.16 o 7 9 2 2066.26 2180.17 36.01 o 8 9 2 1922.03 2010.45 35.88 o 9 9 2 1180.52 1100.95 26.48 o -9 10 2 149.22 140.74 13.13 o -8 10 2 344.16 302.10 15.22 o -7 10 2 96.30 265.56 16.54 o -6 10 2 5735.06 5469.57 58.32 o -5 10 2 915.87 1037.72 36.30 o -4 10 2 1847.01 1847.04 33.19 o -3 10 2 3151.52 2865.12 42.52 o -2 10 2 631.52 704.38 24.46 o -1 10 2 2177.35 2020.87 50.90 o 0 10 2 16363.39 15626.28 183.11 o 1 10 2 2213.83 2016.69 48.34 o 2 10 2 782.21 839.86 26.36 o 3 10 2 3024.32 2760.88 39.22 o 4 10 2 1842.96 1884.26 33.21 o 5 10 2 952.01 1093.27 39.50 o 6 10 2 5838.62 5455.44 57.95 o 7 10 2 85.86 267.65 16.79 o 8 10 2 357.89 298.08 15.07 o 9 10 2 148.13 140.30 12.92 o 10 10 2 143.14 132.40 14.04 o -9 11 2 433.55 450.04 22.70 o -8 11 2 321.35 483.72 28.92 o -7 11 2 306.01 316.45 15.04 o -6 11 2 507.70 572.17 20.24 o -5 11 2 1027.80 1027.73 26.10 o -4 11 2 651.42 737.78 22.90 o -3 11 2 330.89 414.92 19.14 o -2 11 2 211.41 259.05 24.08 o -1 11 2 32.91 26.25 14.46 o 0 11 2 397.84 455.19 19.29 o 1 11 2 40.43 55.51 14.71 o 2 11 2 197.27 234.77 22.60 o 3 11 2 351.26 423.11 18.70 o 4 11 2 624.16 653.01 21.70 o 5 11 2 1066.52 1044.37 26.92 o 6 11 2 532.21 590.25 20.55 o 7 11 2 305.97 323.42 15.20 o 8 11 2 322.13 438.03 20.15 o 9 11 2 412.31 423.61 20.27 o -8 12 2 1667.96 1568.11 53.96 o -7 12 2 198.41 256.04 13.83 o -6 12 2 209.07 212.26 13.73 o -5 12 2 373.26 373.07 15.97 o -4 12 2 125.65 93.57 12.41 o -3 12 2 60.63 79.01 13.76 o -2 12 2 317.18 367.28 18.14 o -1 12 2 897.92 869.08 25.03 o 0 12 2 926.97 941.73 25.42 o 1 12 2 959.85 944.48 26.75 o 2 12 2 294.96 326.10 17.52 o 3 12 2 61.36 71.03 13.64 o 4 12 2 123.51 97.32 12.31 o 5 12 2 361.76 352.32 15.46 o 6 12 2 219.14 209.82 13.69 o 7 12 2 195.98 244.33 13.92 o 8 12 2 1640.74 1580.05 31.60 o -6 13 2 523.45 470.89 17.46 o -5 13 2 2015.56 2190.80 36.18 o -4 13 2 268.97 285.96 15.48 o -3 13 2 445.64 392.23 16.80 o -2 13 2 17.22 29.01 10.94 o -1 13 2 357.13 332.74 16.04 o 0 13 2 615.88 627.08 20.96 o 1 13 2 372.53 373.03 15.94 o 2 13 2 16.06 24.04 10.68 o 3 13 2 458.91 446.89 17.23 o 4 13 2 288.39 301.61 15.76 o 5 13 2 1970.10 2129.02 32.40 o 6 13 2 481.24 485.69 22.15 o -3 14 2 1181.06 1271.98 41.19 o -2 14 2 194.28 174.65 15.25 o -1 14 2 236.65 201.55 13.23 o 0 14 2 154.48 194.62 13.26 o 1 14 2 244.00 222.90 14.24 o 2 14 2 169.99 169.76 14.36 o 3 14 2 1153.17 1185.92 34.80 o 0 1 3 16514.50 6298.13 88.28 o -1 2 3 57743.53 57083.94 669.86 o 1 2 3 59431.18 58915.16 726.29 o 2 2 3 36969.25 36641.88 416.55 o -2 3 3 12894.63 15517.57 184.37 o -1 3 3 10273.27 9514.42 119.36 o 0 3 3 1759.23 1148.92 21.02 o 1 3 3 11223.76 10608.88 141.82 o 2 3 3 12976.14 16047.27 205.89 o 3 3 3 525.81 270.83 16.35 o -3 4 3 14071.16 13614.47 186.46 o -2 4 3 2765.25 1772.10 37.23 o -1 4 3 6089.84 6180.17 82.64 o 0 4 3 12102.04 10470.84 126.03 o 1 4 3 6399.62 6467.64 86.50 o 2 4 3 2971.53 1888.93 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