#------------------------------------------------------------------------------ #$Date: 2020-08-29 07:51:37 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255738 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022243.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_2022243 _cell_angle_alpha 117.441 _cell_angle_beta 100.791 _cell_angle_gamma 94.220 _cell_length_a 11.6950 _cell_length_b 15.2716 _cell_length_c 15.4364 _exptl_crystal_F_000 978.00 _reflns_d_resolution_high 0.8286 _cod_data_source_file yp32081bsup3.hkl _cod_data_source_block 1b _shelx_title ' js91acn-150k_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.63 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -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 0 0 4892.91 4658.32 75.39 o 2 0 0 69.51 55.92 1.95 o 3 0 0 11838.89 11468.94 215.33 o 4 0 0 1494.99 1522.97 44.53 o 5 0 0 352.72 382.45 13.26 o 6 0 0 2117.58 2134.22 63.77 o 7 0 0 2101.73 2197.10 35.89 o 8 0 0 821.25 862.78 16.82 o 9 0 0 1078.72 1048.16 36.48 o 10 0 0 469.59 479.70 13.95 o 11 0 0 53.71 63.66 5.62 o 12 0 0 15.15 19.05 3.98 o 13 0 0 5.80 3.58 2.53 o -13 1 0 182.21 162.33 5.85 o -12 1 0 63.74 60.98 4.71 o -11 1 0 22.92 24.11 3.95 o -10 1 0 12.60 19.20 3.77 o -9 1 0 11.16 12.37 2.91 o -8 1 0 292.85 298.09 6.72 o -7 1 0 79.65 86.48 2.74 o -6 1 0 1849.01 2102.22 62.47 o -5 1 0 910.84 835.14 28.11 o -4 1 0 573.56 608.48 17.34 o -3 1 0 19285.37 19056.70 330.98 o -2 1 0 9807.82 9259.68 140.91 o -1 1 0 1367.38 1479.16 28.67 o 0 1 0 6858.97 7204.19 293.95 o 1 1 0 5573.49 5823.52 174.19 o 2 1 0 1160.17 1156.24 25.88 o 3 1 0 2841.89 2767.76 63.40 o 4 1 0 50.44 64.49 5.23 o 5 1 0 137.26 152.77 13.54 o 6 1 0 1762.11 1684.54 65.52 o 7 1 0 7684.04 7746.50 138.66 o 8 1 0 1572.25 1590.82 33.09 o 9 1 0 894.83 839.22 38.68 o 10 1 0 733.40 725.64 19.44 o 11 1 0 37.41 50.20 5.85 o 12 1 0 371.99 386.88 13.20 o 13 1 0 507.68 429.40 18.22 o -13 2 0 490.03 461.06 14.56 o -12 2 0 15.22 9.91 3.99 o -11 2 0 145.42 131.19 6.78 o -10 2 0 53.95 52.84 3.80 o -9 2 0 0.51 2.03 2.19 o -8 2 0 53.32 42.07 2.45 o -7 2 0 250.12 234.59 5.01 o -6 2 0 448.79 522.11 17.33 o -5 2 0 301.07 299.60 10.36 o -4 2 0 108.63 94.41 5.12 o -3 2 0 3786.20 4175.76 191.07 o -2 2 0 3514.70 3600.20 81.02 o -1 2 0 420.42 391.47 14.56 o 0 2 0 579.51 488.30 14.19 o 1 2 0 1977.01 1915.41 71.43 o 2 2 0 13855.55 14360.77 265.53 o 3 2 0 534.83 555.36 16.04 o 4 2 0 93.72 93.52 6.43 o 5 2 0 17.47 30.45 4.24 o 6 2 0 146.13 162.65 9.79 o 7 2 0 216.73 197.37 6.42 o 8 2 0 418.17 387.64 17.97 o 9 2 0 393.28 382.14 11.39 o 10 2 0 321.85 335.64 10.92 o 11 2 0 2.53 -1.41 4.75 o 12 2 0 27.01 23.16 4.14 o 13 2 0 73.93 61.65 7.34 o -13 3 0 873.13 765.86 19.53 o -12 3 0 33.12 28.00 4.26 o -11 3 0 117.13 127.32 5.19 o -10 3 0 789.71 742.28 15.05 o -9 3 0 268.23 270.21 6.58 o -8 3 0 674.49 752.50 12.41 o -7 3 0 294.57 262.08 5.34 o -6 3 0 3052.24 3398.95 74.90 o -5 3 0 51.42 60.63 4.31 o -4 3 0 50.82 79.54 5.02 o -3 3 0 3.31 4.27 1.25 o -2 3 0 1767.93 1837.89 30.38 o -1 3 0 42.10 62.56 2.23 o 0 3 0 1102.74 1116.97 26.30 o 1 3 0 440.67 501.68 13.12 o 2 3 0 15821.19 15191.03 407.94 o 3 3 0 13845.08 15159.42 1166.91 o 4 3 0 122.22 105.65 11.71 o 5 3 0 2660.18 2435.68 121.08 o 6 3 0 1757.36 1998.87 83.74 o 7 3 0 1765.81 1677.96 63.65 o 8 3 0 90.81 88.80 5.33 o 9 3 0 336.79 328.51 10.22 o 10 3 0 1340.98 1419.76 35.26 o 11 3 0 687.72 702.10 22.41 o 12 3 0 150.85 144.58 7.90 o -13 4 0 427.47 446.92 14.34 o -12 4 0 103.44 107.15 5.87 o -11 4 0 734.94 699.08 17.08 o -10 4 0 892.44 920.27 18.11 o -9 4 0 530.58 514.13 10.64 o -8 4 0 60.27 64.90 3.48 o -7 4 0 602.88 588.04 10.11 o -6 4 0 2986.83 2918.10 65.34 o -5 4 0 710.61 810.47 24.03 o -4 4 0 621.54 552.20 14.71 o -3 4 0 998.78 911.67 18.44 o -2 4 0 133.86 140.68 6.44 o -1 4 0 2022.59 1761.23 35.82 o 0 4 0 894.21 896.43 20.17 o 1 4 0 115.17 116.01 6.52 o 2 4 0 950.31 942.38 26.44 o 3 4 0 2724.97 2689.79 78.14 o 4 4 0 159.62 136.38 12.53 o 5 4 0 370.56 340.63 21.68 o 6 4 0 43.28 48.90 3.79 o 7 4 0 404.57 435.61 25.97 o 8 4 0 29.08 33.04 3.49 o 9 4 0 332.78 353.84 10.05 o 10 4 0 202.39 218.26 9.69 o 11 4 0 47.13 42.81 4.32 o 12 4 0 177.60 160.79 22.75 o -13 5 0 190.78 170.70 7.09 o -12 5 0 122.67 119.08 5.34 o -11 5 0 189.90 195.79 6.00 o -10 5 0 448.54 444.13 10.13 o -9 5 0 311.13 298.12 7.19 o -8 5 0 225.48 231.10 5.59 o -7 5 0 41.83 60.75 3.45 o -6 5 0 4409.17 4118.42 64.46 o -5 5 0 484.51 517.35 22.42 o -4 5 0 1435.26 1263.49 47.73 o -3 5 0 4495.44 4240.13 100.81 o -2 5 0 877.73 839.88 22.09 o -1 5 0 1995.15 1911.99 42.60 o 0 5 0 2490.49 2329.16 47.17 o 1 5 0 202.49 216.76 7.40 o 2 5 0 37.60 34.60 5.75 o 3 5 0 964.09 972.37 39.53 o 4 5 0 2292.17 2275.35 86.77 o 5 5 0 860.65 804.74 34.62 o 6 5 0 744.82 767.70 24.90 o 7 5 0 9.90 10.12 4.83 o 8 5 0 370.82 395.21 38.10 o 9 5 0 541.21 577.85 19.08 o 10 5 0 79.86 79.23 13.28 o 11 5 0 14.11 6.27 4.02 o 12 5 0 8.48 7.49 3.11 o -13 6 0 177.10 146.11 6.26 o -12 6 0 199.80 176.59 6.25 o -11 6 0 35.28 35.88 3.56 o -10 6 0 55.52 54.34 4.28 o -9 6 0 56.30 65.41 3.96 o -8 6 0 20.50 24.78 2.82 o -7 6 0 72.94 50.28 2.43 o -6 6 0 2850.40 2896.11 41.49 o -5 6 0 33.98 75.05 9.01 o -4 6 0 4639.35 4926.57 210.47 o -3 6 0 8164.91 7858.60 245.71 o -2 6 0 111.00 106.88 7.18 o -1 6 0 237.47 183.77 9.43 o 0 6 0 2650.32 2768.12 60.78 o 1 6 0 300.83 358.33 12.38 o 2 6 0 251.30 208.70 11.81 o 3 6 0 8313.82 8129.34 303.13 o 4 6 0 1245.29 1197.75 32.78 o 5 6 0 556.31 525.44 24.69 o 6 6 0 786.23 697.87 25.94 o 7 6 0 518.06 576.04 38.15 o 8 6 0 21.66 33.24 7.15 o 9 6 0 57.01 68.49 12.39 o 10 6 0 8.73 1.78 5.35 o 11 6 0 156.90 123.56 8.27 o -13 7 0 23.92 23.95 3.88 o -12 7 0 32.43 31.41 4.50 o -11 7 0 119.23 106.66 4.94 o -10 7 0 1037.51 1022.25 21.62 o -9 7 0 35.45 46.34 4.00 o -8 7 0 29.07 35.52 2.72 o -7 7 0 25.46 34.93 2.22 o -6 7 0 1899.09 1851.06 28.75 o -5 7 0 27.86 38.13 2.05 o -4 7 0 2426.72 2472.12 126.52 o -3 7 0 569.63 597.15 29.84 o -2 7 0 3552.23 4039.41 161.58 o -1 7 0 42.75 60.86 5.81 o 0 7 0 2468.82 2667.86 67.32 o 1 7 0 1066.43 1023.79 30.67 o 2 7 0 17.62 20.53 2.66 o 3 7 0 4192.86 4028.89 99.67 o 4 7 0 2173.71 1986.19 53.02 o 5 7 0 508.33 556.31 21.20 o 6 7 0 51.81 54.51 4.90 o 7 7 0 194.67 208.40 18.66 o 8 7 0 211.78 221.62 12.31 o 9 7 0 69.63 78.83 11.94 o 10 7 0 706.06 655.19 23.55 o 11 7 0 107.69 83.28 4.47 o -12 8 0 183.95 168.34 6.77 o -11 8 0 58.58 61.70 4.03 o -10 8 0 409.85 411.23 10.32 o -9 8 0 342.43 346.82 8.41 o -8 8 0 167.16 168.81 4.74 o -7 8 0 36.02 42.48 2.88 o -6 8 0 102.53 94.04 3.77 o -5 8 0 109.80 115.00 3.65 o -4 8 0 286.68 320.34 6.37 o -3 8 0 82.26 77.91 2.66 o -2 8 0 25.68 31.95 2.65 o -1 8 0 491.17 571.60 20.78 o 0 8 0 110.94 117.21 5.50 o 1 8 0 112.98 103.23 4.41 o 2 8 0 74.30 76.45 3.72 o 3 8 0 669.61 593.09 13.81 o 4 8 0 663.62 596.13 22.95 o 5 8 0 0.38 7.05 4.70 o 6 8 0 30.96 41.15 6.59 o 7 8 0 320.13 247.70 15.36 o 8 8 0 1.33 -0.43 5.59 o 9 8 0 97.38 80.12 7.12 o 10 8 0 111.02 85.80 6.28 o -12 9 0 211.94 197.87 9.38 o -11 9 0 6.02 6.74 2.93 o -10 9 0 381.04 397.84 9.12 o -9 9 0 401.73 409.15 10.75 o -8 9 0 2243.59 2235.85 44.08 o -7 9 0 540.05 535.35 12.45 o -6 9 0 114.08 128.16 4.21 o -5 9 0 835.18 897.18 17.78 o -4 9 0 125.60 133.27 3.97 o -3 9 0 7.37 10.87 2.16 o -2 9 0 1954.07 1973.16 45.32 o -1 9 0 23.35 22.52 2.72 o 0 9 0 948.98 888.39 22.66 o 1 9 0 233.13 230.55 7.71 o 2 9 0 60.44 54.57 3.67 o 3 9 0 508.53 532.09 14.04 o 4 9 0 673.21 665.04 17.41 o 5 9 0 904.15 870.15 26.69 o 6 9 0 62.20 72.63 6.49 o 7 9 0 18.76 24.26 5.85 o 8 9 0 77.57 72.02 9.71 o 9 9 0 33.03 33.26 4.29 o -12 10 0 48.72 53.06 6.21 o -11 10 0 1.98 1.41 3.57 o -10 10 0 171.21 177.93 7.13 o -9 10 0 485.55 539.83 25.18 o -8 10 0 88.13 106.04 6.06 o -7 10 0 1281.23 1249.10 28.21 o -6 10 0 14.09 17.07 3.14 o -5 10 0 50.15 49.58 3.65 o -4 10 0 269.40 264.55 6.93 o -3 10 0 2095.61 1953.41 40.04 o -2 10 0 1504.19 1538.58 32.46 o -1 10 0 1026.83 964.10 19.24 o 0 10 0 907.57 881.81 21.10 o 1 10 0 1642.17 1712.04 39.22 o 2 10 0 1579.01 1646.94 34.99 o 3 10 0 1.55 5.84 3.64 o 4 10 0 372.18 382.29 12.53 o 5 10 0 230.89 237.39 10.41 o 6 10 0 118.68 115.41 7.15 o 7 10 0 285.52 274.65 10.50 o 8 10 0 166.24 149.70 8.20 o 9 10 0 14.89 12.49 3.07 o -11 11 0 16.51 15.67 3.79 o -10 11 0 92.11 86.88 5.61 o -9 11 0 26.67 33.87 4.94 o -8 11 0 402.67 388.46 13.82 o -7 11 0 287.64 297.37 12.45 o -6 11 0 2931.45 2854.09 67.95 o -5 11 0 220.81 209.77 7.00 o -4 11 0 222.97 221.24 6.25 o -3 11 0 1251.41 1226.43 27.10 o -2 11 0 1118.11 1092.50 24.34 o -1 11 0 38.22 43.42 3.33 o 0 11 0 1858.47 1844.18 36.64 o 1 11 0 44.55 29.52 4.27 o 2 11 0 1422.85 1394.63 34.86 o 3 11 0 435.94 499.06 14.67 o 4 11 0 3.15 4.87 4.12 o 5 11 0 120.69 110.77 7.15 o 6 11 0 61.70 46.09 5.23 o 7 11 0 61.88 59.95 4.48 o 8 11 0 24.88 21.96 3.36 o -11 12 0 61.39 54.26 3.98 o -10 12 0 594.98 657.51 23.84 o -9 12 0 377.16 405.57 16.45 o -8 12 0 277.06 287.30 13.38 o -7 12 0 7.47 9.96 3.78 o -6 12 0 952.65 938.19 24.26 o -5 12 0 46.40 43.98 4.41 o -4 12 0 132.60 132.65 6.71 o -3 12 0 1240.55 1257.79 28.07 o -2 12 0 245.53 268.40 9.07 o -1 12 0 1623.28 1597.94 39.30 o 0 12 0 816.08 889.67 23.22 o 1 12 0 27.56 23.67 4.26 o 2 12 0 1743.66 1737.35 38.01 o 3 12 0 74.72 74.09 6.33 o 4 12 0 8.06 5.99 3.79 o 5 12 0 17.43 24.00 4.54 o 6 12 0 60.25 63.42 4.51 o 7 12 0 436.25 429.26 13.04 o -10 13 0 107.65 119.13 8.45 o -9 13 0 245.09 263.87 15.82 o -8 13 0 12.25 21.40 6.36 o -7 13 0 218.78 191.23 8.08 o -6 13 0 45.15 51.44 4.91 o -5 13 0 51.90 55.53 4.51 o -4 13 0 99.21 87.93 7.29 o -3 13 0 953.67 939.50 21.57 o -2 13 0 294.68 317.96 9.07 o -1 13 0 261.80 248.26 8.65 o 0 13 0 542.91 602.48 16.54 o 1 13 0 396.23 392.50 20.77 o 2 13 0 49.51 39.98 4.25 o 3 13 0 878.57 926.55 21.16 o 4 13 0 27.80 29.48 3.59 o 5 13 0 194.15 189.56 6.30 o 6 13 0 68.98 62.68 3.04 o -9 14 0 7.55 1.68 3.53 o -8 14 0 12.49 15.13 4.84 o -7 14 0 37.75 32.68 3.54 o -6 14 0 345.26 359.78 12.09 o -5 14 0 45.67 52.87 4.15 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10.33 o -1 -15 1 79.43 85.90 4.27 o 0 -15 1 18.68 21.98 3.65 o 1 -15 1 138.00 147.53 5.84 o 2 -15 1 77.04 83.32 4.07 o 3 -15 1 78.01 75.59 4.17 o 4 -15 1 64.52 80.97 5.26 o 5 -15 1 18.06 13.94 3.05 o 6 -15 1 60.35 53.43 4.01 o 7 -15 1 4.29 5.93 2.56 o 8 -15 1 100.63 97.24 7.11 o -5 -14 1 30.12 30.48 2.55 o -4 -14 1 511.91 552.36 14.50 o -3 -14 1 17.43 22.86 3.40 o -2 -14 1 873.31 882.28 31.81 o -1 -14 1 239.41 246.94 9.64 o 0 -14 1 36.16 44.46 4.20 o 1 -14 1 55.86 52.96 3.88 o 2 -14 1 620.26 624.37 15.13 o 3 -14 1 315.90 322.32 9.07 o 4 -14 1 21.26 20.45 3.35 o 5 -14 1 37.21 37.34 3.99 o 6 -14 1 32.40 45.82 4.56 o 7 -14 1 40.65 39.97 4.13 o 8 -14 1 158.97 159.30 7.89 o 9 -14 1 28.00 25.88 4.59 o -6 -13 1 18.31 20.79 3.15 o -5 -13 1 104.57 98.87 4.80 o -4 -13 1 109.81 120.86 5.77 o -3 -13 1 180.25 180.38 6.45 o -2 -13 1 359.17 370.32 11.39 o -1 -13 1 1939.85 2061.52 57.59 o 0 -13 1 47.42 49.58 4.47 o 1 -13 1 297.52 299.56 8.71 o 2 -13 1 1338.85 1336.70 29.75 o 3 -13 1 1057.95 1022.08 23.38 o 4 -13 1 21.47 25.07 3.53 o 5 -13 1 333.58 327.60 9.21 o 6 -13 1 322.66 341.55 12.15 o 7 -13 1 464.91 452.04 14.83 o 8 -13 1 177.10 193.17 11.22 o 9 -13 1 116.97 143.23 7.60 o 10 -13 1 19.19 22.95 6.46 o -7 -12 1 28.92 36.33 3.66 o -6 -12 1 8.16 16.82 4.13 o -5 -12 1 27.60 37.87 5.88 o -4 -12 1 47.52 49.71 4.85 o -3 -12 1 110.49 101.16 5.85 o -2 -12 1 34.25 32.85 4.43 o -1 -12 1 2492.80 2459.07 68.15 o 0 -12 1 228.81 226.43 9.08 o 1 -12 1 178.24 183.89 6.08 o 2 -12 1 549.25 559.90 15.40 o 3 -12 1 39.24 44.80 3.75 o 4 -12 1 24.71 29.02 3.53 o 5 -12 1 658.47 669.48 16.11 o 6 -12 1 1177.47 1210.01 30.49 o 7 -12 1 175.65 193.09 6.81 o 8 -12 1 76.59 96.78 5.42 o 9 -12 1 34.80 44.38 4.80 o 10 -12 1 105.28 91.16 6.22 o 11 -12 1 15.76 13.14 3.15 o -8 -11 1 117.43 96.33 6.16 o -7 -11 1 95.43 77.30 5.39 o -6 -11 1 83.72 102.38 6.69 o -5 -11 1 175.23 182.49 8.91 o -4 -11 1 377.62 372.53 11.82 o -3 -11 1 1574.45 1624.08 40.14 o -2 -11 1 377.89 382.34 10.42 o -1 -11 1 3900.83 3870.15 157.30 o 0 -11 1 201.22 226.54 7.16 o 1 -11 1 1549.39 1535.51 28.49 o 2 -11 1 1407.85 1341.89 30.76 o 3 -11 1 190.65 195.59 6.38 o 4 -11 1 25.30 32.10 2.99 o 5 -11 1 1901.54 1888.24 35.28 o 6 -11 1 931.27 906.86 21.09 o 7 -11 1 219.60 225.32 8.53 o 8 -11 1 1695.98 1732.76 42.47 o 9 -11 1 73.37 75.15 5.15 o 10 -11 1 9.83 12.81 5.11 o 11 -11 1 81.19 95.12 6.23 o -9 -10 1 75.39 80.76 5.65 o -8 -10 1 538.14 510.60 20.16 o -7 -10 1 84.01 79.18 6.56 o -6 -10 1 87.32 89.06 7.75 o -5 -10 1 460.53 458.71 16.09 o -4 -10 1 133.91 141.64 6.51 o -3 -10 1 554.17 551.03 14.13 o -2 -10 1 29.74 36.49 3.56 o -1 -10 1 73.00 68.96 4.43 o 0 -10 1 106.86 114.71 5.26 o 1 -10 1 853.60 876.04 18.35 o 2 -10 1 50.68 44.32 3.97 o 3 -10 1 328.73 303.67 7.11 o 4 -10 1 40.48 47.30 2.92 o 5 -10 1 1153.35 1074.77 19.60 o 6 -10 1 2538.27 2455.23 44.96 o 7 -10 1 173.13 164.76 6.31 o 8 -10 1 2157.52 2184.57 47.30 o 9 -10 1 1717.65 1678.73 45.81 o 10 -10 1 859.10 878.29 27.60 o 11 -10 1 591.30 586.38 15.61 o 12 -10 1 11.53 7.03 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