#------------------------------------------------------------------------------ #$Date: 2021-09-11 04:56:19 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022438.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_2022438 _cell_angle_alpha 90.000 _cell_angle_beta 98.898 _cell_angle_gamma 90.000 _cell_length_a 12.1701 _cell_length_b 7.9283 _cell_length_c 14.3228 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7499 _cod_data_source_file vp30211sup2.hkl _cod_data_source_block 1 _shelx_title ' mo_D8_4138_26Feb20_AJP2_0m_c_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 4 0 0 83.95 119.31 10.16 o 6 0 0 24089.70 23157.28 319.94 o 7 0 0 18728.47 18249.92 269.24 o 8 0 0 51856.67 49926.11 653.36 o 9 0 0 30697.62 30160.50 427.61 o 10 0 0 3391.91 3422.75 94.93 o 11 0 0 16291.29 16313.71 275.72 o 12 0 0 46.09 366.02 45.84 o 13 0 0 12568.99 12602.51 243.53 o 14 0 0 14429.80 14531.81 432.20 o 15 0 0 20.74 22.39 14.23 o 16 0 0 16662.81 16520.13 451.81 o 1 1 0 713.53 766.31 13.46 o 2 1 0 1677.82 1744.35 25.60 o 3 1 0 57.29 56.73 5.65 o 4 1 0 2009.26 2171.27 35.32 o 5 1 0 366.88 431.37 19.95 o 6 1 0 1216.97 1480.36 32.96 o 7 1 0 3055.30 3005.64 53.26 o 8 1 0 136.64 176.26 14.72 o 9 1 0 1894.98 1951.94 46.63 o 10 1 0 2.60 8.39 3.88 o 11 1 0 96.57 81.29 12.37 o 12 1 0 806.80 799.38 33.63 o 13 1 0 46.76 38.47 8.33 o 14 1 0 1471.87 1430.97 46.39 o 15 1 0 1.40 -0.85 8.70 o 0 2 0 13015.02 12775.54 191.85 o 3 2 0 28148.60 27125.68 251.53 o 4 2 0 705.77 732.13 23.78 o 5 2 0 18404.32 18028.37 249.62 o 6 2 0 13591.69 13350.27 147.61 o 7 2 0 2406.29 2544.19 50.28 o 8 2 0 23254.23 23052.01 240.77 o 9 2 0 2546.80 2523.19 54.88 o 10 2 0 3289.62 3331.04 80.37 o 11 2 0 8686.35 8814.08 128.66 o 12 2 0 609.79 692.09 32.28 o 13 2 0 5725.66 5961.88 108.97 o 14 2 0 4677.65 4581.15 96.64 o 15 2 0 283.30 216.34 33.62 o 1 3 0 744.59 772.63 18.16 o 2 3 0 16.25 28.16 7.79 o 3 3 0 40.13 49.06 5.64 o 4 3 0 648.37 693.51 22.69 o 5 3 0 48.43 79.94 8.05 o 6 3 0 11.64 10.19 3.59 o 7 3 0 186.88 180.31 20.70 o 8 3 0 45.74 43.38 7.74 o 9 3 0 0.85 3.05 3.99 o 10 3 0 122.00 108.37 20.77 o 11 3 0 8.44 11.58 7.77 o 12 3 0 100.49 99.27 16.91 o 13 3 0 1.17 -4.69 7.92 o 14 3 0 17.06 4.80 8.72 o 15 3 0 197.17 121.06 25.68 o 0 4 0 770.64 722.17 31.26 o 1 4 0 452.96 439.38 15.61 o 2 4 0 6625.88 6826.93 78.46 o 3 4 0 3079.52 3103.17 53.57 o 4 4 0 982.92 1034.11 31.37 o 5 4 0 5023.27 5045.93 112.70 o 6 4 0 3835.51 3986.13 61.10 o 7 4 0 370.79 406.24 18.42 o 8 4 0 1859.43 1927.51 43.49 o 9 4 0 792.17 847.14 38.55 o 10 4 0 2277.83 2211.50 80.90 o 11 4 0 4009.83 3874.62 100.70 o 12 4 0 15.12 12.55 7.18 o 13 4 0 563.66 591.37 33.15 o 14 4 0 1120.33 1105.96 66.10 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6585.87 6537.60 109.84 o 7 7 0 3671.25 3724.65 80.31 o 8 7 0 4.12 17.75 12.40 o 9 7 0 3444.70 3338.08 77.93 o 10 7 0 4340.61 4324.39 112.34 o 11 7 0 1582.97 1447.64 69.65 o 12 7 0 2741.46 2844.87 143.06 o 0 8 0 13618.23 14175.45 251.64 o 1 8 0 511.10 556.27 29.87 o 2 8 0 5464.86 5426.22 153.86 o 3 8 0 8930.15 8695.85 110.91 o 4 8 0 603.87 682.20 46.03 o 5 8 0 9617.27 9671.51 144.59 o 6 8 0 5788.38 5844.16 116.64 o 7 8 0 713.03 661.21 35.64 o 8 8 0 4537.04 4537.02 95.46 o 9 8 0 2576.33 2611.77 95.06 o 10 8 0 3056.70 2906.25 103.94 o 1 9 0 1283.19 1336.47 37.75 o 2 9 0 1178.63 1216.36 36.27 o 3 9 0 152.40 175.29 21.20 o 4 9 0 2031.81 2000.04 59.13 o 5 9 0 175.39 184.34 20.04 o 6 9 0 363.73 421.72 34.77 o 7 9 0 1738.23 1724.61 80.09 o 8 9 0 58.08 33.64 35.69 o 0 10 0 18.42 -0.18 10.08 o 1 10 0 4.80 16.03 9.35 o 2 10 0 52.22 43.61 9.16 o 3 10 0 7.44 8.61 18.05 o 4 10 0 76.76 110.34 19.06 o 5 10 0 7.32 24.36 20.63 o -16 1 1 4.22 -6.74 10.14 o -15 1 1 1.13 5.61 6.50 o -14 1 1 455.41 466.60 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324.50 33.40 o -9 2 1 23910.30 23396.10 220.16 o -8 2 1 23553.98 23404.32 215.63 o -7 2 1 5550.05 5214.16 77.17 o -6 2 1 29328.46 28358.57 273.48 o -5 2 1 759.10 708.70 39.70 o -4 2 1 17846.88 17971.24 177.09 o -2 2 1 2565.09 2535.80 43.10 o 1 2 1 266.73 290.22 13.15 o 3 2 1 22388.75 21638.43 417.39 o 6 2 1 4617.71 4933.09 73.24 o 7 2 1 25342.86 25153.67 255.28 o 8 2 1 36318.99 36008.61 352.52 o 9 2 1 3616.76 3578.59 70.53 o 10 2 1 17118.84 17272.47 203.84 o 11 2 1 6287.93 6372.39 123.35 o 12 2 1 3742.86 3713.87 92.74 o 13 2 1 16166.11 16392.81 237.34 o 14 2 1 940.40 1002.83 61.71 o 15 2 1 3209.70 3199.73 116.69 o -15 3 1 1019.39 954.16 67.75 o -14 3 1 111.71 130.22 18.60 o -13 3 1 51.84 48.17 12.30 o -12 3 1 371.28 376.38 28.41 o -11 3 1 321.61 268.14 42.04 o -10 3 1 4800.40 4989.74 90.06 o -9 3 1 1403.68 1439.17 41.52 o -8 3 1 148.95 132.03 13.14 o -7 3 1 3917.55 3923.74 67.40 o -6 3 1 3461.65 3503.04 60.26 o -5 3 1 11254.66 11197.57 96.48 o -4 3 1 2235.29 2468.52 39.63 o -3 3 1 5729.42 5653.47 80.33 o -2 3 1 11185.85 10954.45 126.74 o -1 3 1 4806.24 4796.81 83.31 o 0 3 1 11752.51 12045.98 124.37 o 1 3 1 813.43 848.23 21.17 o 2 3 1 2622.20 2636.75 36.61 o 3 3 1 36.87 42.78 5.09 o 4 3 1 1103.67 1042.91 34.83 o 5 3 1 1151.19 1158.27 30.86 o 6 3 1 2771.71 2575.45 58.58 o 7 3 1 757.35 746.37 27.33 o 8 3 1 444.18 441.55 22.70 o 9 3 1 1189.38 1107.25 37.02 o 10 3 1 1837.05 1784.71 59.47 o 11 3 1 2518.62 2592.26 92.38 o 12 3 1 401.57 421.22 31.66 o 13 3 1 1.16 -4.37 8.11 o 14 3 1 1052.34 1013.67 55.59 o 15 3 1 1573.72 1499.60 86.80 o -14 4 1 11712.23 11645.36 247.08 o -13 4 1 518.00 592.91 33.04 o -12 4 1 5384.07 5398.83 102.79 o -11 4 1 24756.83 24215.38 317.16 o -10 4 1 82.03 81.64 17.08 o -9 4 1 21218.98 21477.48 277.66 o -8 4 1 10179.24 10640.02 112.63 o -7 4 1 4452.15 4573.42 77.89 o -6 4 1 51467.99 50338.84 382.87 o -5 4 1 16800.54 16914.66 183.39 o -4 4 1 33925.54 33115.29 317.73 o -3 4 1 50197.38 51329.97 1155.28 o -2 4 1 106.10 142.24 12.71 o -1 4 1 31396.59 30614.53 288.45 o 0 4 1 46826.39 45367.92 476.73 o 1 4 1 25212.30 25578.83 221.37 o 3 4 1 16654.20 16850.27 185.16 o 4 4 1 7577.96 7502.98 98.28 o 5 4 1 52346.81 50440.59 721.17 o 6 4 1 1561.70 1531.73 35.80 o 7 4 1 27473.63 26964.78 254.68 o 8 4 1 15064.65 15010.37 161.41 o 9 4 1 80.23 109.90 17.06 o 10 4 1 34216.17 34144.54 505.35 o 11 4 1 11026.83 10765.33 182.00 o 12 4 1 2288.69 2356.70 80.53 o 13 4 1 10478.00 10613.96 165.02 o 14 4 1 1772.51 1740.75 84.28 o -14 5 1 17.45 6.06 13.62 o -13 5 1 1653.04 1765.81 67.71 o -12 5 1 662.23 699.88 31.12 o -11 5 1 1279.86 1309.92 51.55 o -10 5 1 1447.10 1455.19 46.09 o -9 5 1 1429.19 1396.35 48.66 o -8 5 1 1270.89 1240.65 51.30 o -7 5 1 3680.20 3638.52 68.72 o -6 5 1 938.92 906.07 29.15 o -5 5 1 3163.58 3121.04 60.64 o -4 5 1 4808.58 4865.48 77.99 o -3 5 1 519.36 520.57 17.88 o -2 5 1 9453.51 9542.52 110.37 o -1 5 1 54.07 81.86 11.72 o 0 5 1 527.13 478.73 17.68 o 1 5 1 3246.78 3281.83 51.77 o 2 5 1 16.54 39.18 7.32 o 3 5 1 6795.38 6564.06 76.78 o 4 5 1 1247.16 1216.29 34.93 o 5 5 1 37.03 59.01 9.83 o 6 5 1 1874.75 1970.97 45.91 o 7 5 1 632.52 597.56 23.95 o 8 5 1 1241.79 1284.34 40.97 o 9 5 1 2357.62 2377.11 59.40 o 10 5 1 230.86 202.87 19.93 o 11 5 1 815.53 778.37 43.70 o 12 5 1 2128.41 2127.31 56.86 o 13 5 1 136.93 115.03 20.03 o -13 6 1 321.17 295.99 37.04 o -12 6 1 946.95 1009.77 56.61 o -11 6 1 669.60 725.48 73.32 o -10 6 1 25.78 27.86 10.95 o -9 6 1 1827.51 1885.38 59.18 o -8 6 1 918.78 958.45 39.70 o -7 6 1 215.73 245.17 21.56 o -6 6 1 2823.18 2826.91 87.32 o -5 6 1 621.97 671.85 28.28 o -4 6 1 644.13 678.39 31.90 o -3 6 1 2424.28 2583.20 49.35 o -2 6 1 394.21 452.76 19.39 o -1 6 1 4352.80 4449.77 67.26 o 0 6 1 1702.80 1697.73 38.09 o 1 6 1 55.00 85.51 9.95 o 2 6 1 5109.34 5125.82 74.13 o 3 6 1 1930.69 2010.02 43.63 o 4 6 1 1114.84 1118.55 45.47 o 5 6 1 3089.66 3146.26 74.58 o 6 6 1 197.12 208.83 30.27 o 7 6 1 1287.01 1365.23 58.68 o 8 6 1 3740.21 3833.28 89.71 o 9 6 1 332.14 327.84 25.02 o 10 6 1 572.04 642.18 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6.52 o -1 8 1 4782.45 4858.89 80.39 o 0 8 1 2397.20 2536.98 61.95 o 1 8 1 2418.81 2361.91 58.42 o 2 8 1 6945.65 6899.47 110.65 o 3 8 1 615.27 625.03 30.10 o 4 8 1 648.90 676.58 35.02 o 5 8 1 4750.27 4738.18 98.30 o 6 8 1 3.66 33.90 9.69 o 7 8 1 1956.21 1923.08 59.86 o 8 8 1 2174.86 2090.43 62.87 o 9 8 1 37.96 38.96 19.32 o 10 8 1 2586.56 2460.94 97.31 o -8 9 1 2245.30 2304.28 121.12 o -7 9 1 4594.84 4560.91 171.58 o -6 9 1 1.91 -2.74 9.70 o -5 9 1 2396.41 2329.94 64.97 o -4 9 1 3612.34 3411.27 93.10 o -3 9 1 47.58 69.74 13.13 o -2 9 1 5535.33 5633.02 88.39 o -1 9 1 1137.66 1074.02 35.74 o 0 9 1 1711.99 1773.60 43.68 o 1 9 1 7572.08 7620.98 101.61 o 2 9 1 1109.15 1153.58 38.53 o 3 9 1 6734.50 6859.47 117.89 o 4 9 1 4518.87 4512.11 93.05 o 5 9 1 261.47 320.23 28.71 o 6 9 1 4872.19 4812.31 115.88 o 7 9 1 2387.96 2394.05 94.72 o 8 9 1 3071.95 2898.31 107.34 o -5 10 1 61.51 67.46 50.43 o -4 10 1 2790.80 2711.54 87.43 o -3 10 1 8244.57 7985.23 133.42 o -2 10 1 21.44 37.41 14.25 o -1 10 1 6023.40 5845.04 90.05 o 0 10 1 3333.99 3211.34 63.91 o 1 10 1 72.30 70.91 22.31 o 2 10 1 5927.72 6045.25 150.75 o 3 10 1 1799.01 1760.98 82.31 o 4 10 1 4975.40 5122.05 118.93 o -16 0 2 484.83 574.26 46.04 o -15 0 2 13896.32 13374.80 229.43 o -14 0 2 10779.31 10683.92 179.83 o -13 0 2 6183.69 6153.40 128.50 o -12 0 2 27229.74 27362.86 412.33 o -11 0 2 25552.83 26560.00 1193.71 o -10 0 2 21347.66 21202.33 262.98 o -9 0 2 65824.99 64725.73 829.75 o -8 0 2 388.02 424.33 25.92 o -7 0 2 46066.06 46271.42 594.55 o -6 0 2 47276.15 46157.80 1016.63 o -5 0 2 12669.83 12554.27 179.91 o -3 0 2 18047.85 17725.21 185.52 o -2 0 2 7557.01 7497.94 70.88 o 0 0 2 610.71 453.78 17.68 o 3 0 2 8355.39 8469.12 129.43 o 6 0 2 5352.08 5435.13 109.29 o 8 0 2 1747.09 1816.67 62.51 o 9 0 2 21128.46 21507.99 331.52 o 10 0 2 58663.82 57640.79 773.49 o 11 0 2 507.68 509.17 38.31 o 12 0 2 33338.22 33195.40 499.39 o 13 0 2 11229.43 11135.28 230.38 o 14 0 2 769.89 874.31 56.49 o 15 0 2 16665.25 16717.19 459.67 o -16 1 2 145.63 143.80 22.99 o -15 1 2 137.41 144.50 14.87 o -14 1 2 25.90 32.46 10.45 o -13 1 2 174.96 163.56 15.89 o -12 1 2 143.65 148.28 17.30 o -11 1 2 173.10 175.71 16.39 o -10 1 2 1180.89 1128.47 34.61 o -9 1 2 58.45 52.65 7.77 o -8 1 2 63.78 35.61 5.65 o -7 1 2 69.26 87.56 8.22 o -6 1 2 4577.76 4680.66 57.33 o -5 1 2 1843.40 1983.10 30.75 o -4 1 2 2997.62 3116.00 34.80 o -3 1 2 5029.81 4992.15 49.84 o -2 1 2 3293.93 3378.56 56.81 o -1 1 2 9577.26 9429.45 128.13 o 0 1 2 697.78 726.04 13.06 o 1 1 2 9153.06 8812.62 100.17 o 2 1 2 581.46 556.68 18.25 o 3 1 2 7692.72 7443.93 124.40 o 4 1 2 2888.26 3125.60 84.15 o 5 1 2 413.61 433.79 19.87 o 6 1 2 0.98 5.36 3.04 o 7 1 2 170.77 179.05 26.47 o 8 1 2 1314.44 1249.32 36.32 o 9 1 2 257.39 252.16 34.87 o 10 1 2 209.24 167.50 15.75 o 11 1 2 1059.48 1088.04 40.00 o 12 1 2 218.24 237.06 26.74 o 13 1 2 808.59 854.48 33.76 o 14 1 2 11.80 9.02 7.06 o 15 1 2 126.20 118.67 31.71 o -15 2 2 2470.07 2330.80 74.73 o -14 2 2 2422.74 2362.69 75.52 o -13 2 2 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