#------------------------------------------------------------------------------ #$Date: 2020-04-22 06:26:41 +0300 (Wed, 22 Apr 2020) $ #$Revision: 251010 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243368.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_2243368 _cell_angle_alpha 90.000 _cell_angle_beta 109.070 _cell_angle_gamma 90.000 _cell_length_a 28.1916 _cell_length_b 8.0537 _cell_length_c 22.0446 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file mw2158IIdsup6.hkl _cod_data_source_block IId _shelx_title ' bk1cgr' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.41 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 11.20 -7.95 7.95 o 6 0 0 2842.89 2740.23 39.05 o 8 0 0 341.97 304.80 25.24 o 10 0 0 341.03 419.00 27.31 o 12 0 0 29316.50 30236.18 242.05 o 14 0 0 3029.77 2840.16 51.28 o 16 0 0 1785.50 1721.35 48.75 o 18 0 0 3899.77 3962.38 69.79 o 20 0 0 2802.58 2653.81 64.71 o 22 0 0 48.85 50.73 39.85 o 24 0 0 490.62 577.00 55.34 o 26 0 0 13.21 51.15 36.37 o 28 0 0 861.56 973.52 71.01 o 30 0 0 83.73 234.95 62.08 o 3 1 0 4298.88 3665.52 150.09 o 5 1 0 13319.85 13987.27 145.43 o 7 1 0 5352.85 5136.76 41.49 o 9 1 0 50778.47 49481.90 304.51 o 11 1 0 20386.50 20828.13 126.87 o 13 1 0 7180.90 7616.44 61.58 o 15 1 0 463.61 442.13 26.56 o 17 1 0 980.95 988.22 33.82 o 19 1 0 754.86 828.39 36.80 o 21 1 0 169.23 230.19 39.90 o 23 1 0 3565.18 3271.69 60.92 o 25 1 0 1749.65 1633.10 50.73 o 27 1 0 213.81 428.62 34.21 o 29 1 0 102.60 167.61 32.56 o 31 1 0 0.31 119.91 59.53 o 0 2 0 11305.83 11798.36 115.38 o 2 2 0 6551.15 5879.51 51.25 o 4 2 0 1345.17 1367.20 25.17 o 6 2 0 21.64 24.22 17.49 o 8 2 0 533.13 543.86 23.62 o 10 2 0 244.99 292.64 21.27 o 12 2 0 5288.36 5293.09 49.20 o 14 2 0 11771.45 11545.70 85.10 o 16 2 0 6688.90 7043.30 65.44 o 18 2 0 756.79 788.12 36.00 o 20 2 0 2605.60 2625.49 67.06 o 22 2 0 2131.54 2026.57 49.03 o 24 2 0 0.47 -10.70 25.59 o 26 2 0 713.14 708.59 40.50 o 28 2 0 477.48 490.04 35.42 o 30 2 0 0.15 280.53 47.83 o 1 3 0 7061.14 7245.67 63.89 o 3 3 0 1.50 -4.15 19.41 o 5 3 0 775.20 727.81 24.10 o 7 3 0 346.66 281.87 20.89 o 9 3 0 9742.14 9823.98 74.76 o 11 3 0 2483.56 2557.42 38.83 o 13 3 0 319.97 354.99 28.19 o 15 3 0 1896.16 1645.41 38.05 o 17 3 0 209.33 260.10 31.77 o 19 3 0 0.65 10.62 37.58 o 21 3 0 413.20 485.91 34.19 o 23 3 0 9.17 98.59 24.18 o 25 3 0 146.92 207.66 30.13 o 27 3 0 758.30 766.34 39.01 o 29 3 0 1.59 81.52 37.39 o 0 4 0 13573.25 13076.08 141.54 o 2 4 0 686.29 736.03 27.02 o 4 4 0 1207.70 1245.25 29.60 o 6 4 0 6.59 30.04 21.98 o 8 4 0 616.57 786.64 28.97 o 10 4 0 784.55 791.19 34.92 o 12 4 0 1788.84 1724.51 40.22 o 14 4 0 418.41 449.76 34.37 o 16 4 0 1779.27 1536.92 42.89 o 18 4 0 561.68 584.89 37.44 o 20 4 0 44.18 38.52 22.11 o 22 4 0 868.00 799.35 45.40 o 24 4 0 220.55 205.47 37.28 o 26 4 0 115.22 124.34 37.20 o 28 4 0 4.66 65.99 48.44 o 1 5 0 74.54 107.26 25.38 o 3 5 0 478.56 494.78 30.37 o 5 5 0 1.14 -3.07 25.38 o 7 5 0 7.53 -27.23 27.23 o 9 5 0 644.60 693.59 36.32 o 11 5 0 6.82 57.77 32.25 o 13 5 0 339.96 359.52 41.51 o 15 5 0 1166.04 1214.69 47.41 o 17 5 0 406.33 424.86 25.85 o 19 5 0 35.90 49.25 26.10 o 21 5 0 201.81 310.34 29.99 o 23 5 0 59.86 61.01 31.88 o 25 5 0 31.45 109.75 43.07 o 27 5 0 314.14 327.64 105.55 o 0 6 0 3524.20 3524.19 73.95 o 2 6 0 1070.03 909.44 40.42 o 4 6 0 657.89 597.42 36.03 o 6 6 0 3.42 -1.10 29.48 o 8 6 0 1955.60 1880.61 55.36 o 10 6 0 58.29 142.83 29.31 o 12 6 0 235.39 199.34 26.84 o 14 6 0 0.62 -13.80 24.23 o 16 6 0 89.15 141.55 35.79 o 18 6 0 68.07 40.56 38.24 o 20 6 0 300.04 370.25 65.14 o 22 6 0 166.55 147.65 58.70 o 24 6 0 0.13 188.74 48.37 o 1 7 0 183.56 292.52 27.64 o 3 7 0 396.77 304.89 26.11 o 5 7 0 820.78 827.02 30.45 o 7 7 0 0.80 -30.23 30.23 o 9 7 0 1.92 -26.49 26.49 o 11 7 0 20.27 11.02 23.57 o 13 7 0 648.59 615.67 33.44 o 15 7 0 2.10 75.58 27.81 o 17 7 0 131.21 249.65 48.75 o 19 7 0 21.36 -23.40 34.87 o 21 7 0 125.76 171.61 53.23 o 0 8 0 50.73 208.83 39.55 o 2 8 0 47.68 152.87 27.14 o 4 8 0 147.53 119.24 35.72 o 6 8 0 586.55 523.94 40.25 o 8 8 0 156.50 136.67 25.56 o 10 8 0 0.33 90.91 34.42 o 12 8 0 250.79 288.71 32.91 o 14 8 0 484.92 436.51 61.13 o 16 8 0 19.90 151.31 49.02 o 1 9 0 127.83 232.99 61.43 o 3 9 0 249.06 190.45 40.09 o 5 9 0 149.54 223.72 45.40 o 7 9 0 0.26 164.73 41.27 o 9 9 0 192.39 333.63 62.70 o -31 1 1 31.24 56.79 38.43 o -29 1 1 625.33 685.78 36.74 o -27 1 1 986.32 944.38 34.27 o -25 1 1 337.88 213.74 23.38 o -23 1 1 2334.41 2363.47 52.85 o -21 1 1 2013.78 1968.41 52.51 o -19 1 1 258.13 243.84 29.23 o -17 1 1 465.63 544.48 30.50 o -15 1 1 449.49 523.30 27.06 o -13 1 1 64.60 124.95 20.11 o -11 1 1 1941.95 1750.92 29.28 o -9 1 1 8614.71 8188.56 58.16 o -7 1 1 1077.74 923.25 22.40 o -5 1 1 13589.26 12718.39 171.85 o -3 1 1 6982.55 4972.17 90.23 o 3 1 1 5304.59 4711.09 104.78 o 5 1 1 33133.33 32229.34 234.92 o 7 1 1 2721.52 2718.92 31.35 o 9 1 1 4827.64 4862.79 42.37 o 11 1 1 8721.55 8809.43 64.96 o 13 1 1 1547.66 1390.15 29.60 o 15 1 1 4467.52 4518.41 49.44 o 17 1 1 274.33 339.57 28.90 o 19 1 1 0.95 -6.69 27.93 o 21 1 1 7328.72 7068.05 98.23 o 23 1 1 941.60 910.44 33.92 o 25 1 1 37.05 112.38 31.44 o 27 1 1 24.00 99.56 30.80 o 29 1 1 142.87 139.19 33.85 o 31 1 1 78.23 103.31 128.26 o -30 2 1 396.02 258.48 36.93 o -28 2 1 741.35 821.80 51.92 o -26 2 1 15.19 23.39 25.20 o -24 2 1 888.46 819.23 30.41 o -22 2 1 605.95 610.15 43.80 o -20 2 1 1200.64 1136.23 40.20 o -18 2 1 1354.82 1262.75 38.36 o -16 2 1 1641.74 1678.73 37.00 o -14 2 1 180.76 167.02 23.58 o -12 2 1 4620.77 5432.02 49.62 o -10 2 1 1.89 8.32 17.26 o -8 2 1 3202.66 3043.18 36.51 o -6 2 1 969.88 938.17 22.64 o -4 2 1 2.40 0.66 18.32 o -2 2 1 6745.65 6399.62 58.22 o 0 2 1 33353.18 34013.36 336.72 o 2 2 1 5666.52 5780.31 67.45 o 4 2 1 22218.61 22639.72 134.83 o 6 2 1 14577.01 15426.43 98.10 o 8 2 1 8225.31 8250.08 63.36 o 10 2 1 12893.91 13841.45 95.09 o 12 2 1 1445.92 1465.92 30.30 o 14 2 1 106.46 112.16 24.38 o 16 2 1 579.19 725.78 33.96 o 18 2 1 378.57 387.56 32.39 o 20 2 1 89.36 66.61 32.74 o 22 2 1 272.02 420.31 32.25 o 24 2 1 217.64 164.66 23.17 o 26 2 1 89.06 46.67 45.44 o 28 2 1 32.97 72.14 30.23 o 30 2 1 24.95 3.93 39.78 o -29 3 1 11.80 87.44 32.30 o -27 3 1 0.02 104.30 36.59 o -25 3 1 4.11 136.80 35.28 o -23 3 1 2964.30 2763.49 54.23 o -21 3 1 2978.24 2834.80 59.02 o -19 3 1 1947.57 1887.19 64.94 o -17 3 1 941.29 950.74 37.84 o -15 3 1 2230.97 2297.67 41.63 o -13 3 1 39.04 14.11 23.78 o -11 3 1 609.92 639.10 27.21 o -9 3 1 18.04 20.49 19.57 o -7 3 1 5918.88 6189.38 54.26 o -5 3 1 19047.15 19291.53 121.24 o -3 3 1 270.74 288.10 22.99 o -1 3 1 12241.23 12724.52 95.64 o 1 3 1 1399.11 1355.49 26.89 o 3 3 1 3011.34 3046.36 36.46 o 5 3 1 8.80 -7.53 17.89 o 7 3 1 1830.42 1551.54 30.14 o 9 3 1 908.13 932.72 27.77 o 11 3 1 82.99 78.67 22.95 o 13 3 1 110.19 94.47 26.91 o 15 3 1 2184.60 2223.55 42.51 o 17 3 1 67.30 48.78 28.68 o 19 3 1 36.21 0.97 31.44 o 21 3 1 21.70 8.24 32.30 o 23 3 1 1642.28 1518.26 38.63 o 25 3 1 456.32 475.30 32.62 o 27 3 1 46.74 186.06 33.39 o 29 3 1 34.67 405.22 69.83 o -28 4 1 62.31 -16.26 35.39 o -26 4 1 201.48 414.06 47.44 o -24 4 1 36.04 38.24 30.71 o -22 4 1 13.36 0.47 29.13 o -20 4 1 193.07 146.49 23.21 o -18 4 1 2617.02 2471.62 54.03 o -16 4 1 1016.60 913.92 37.24 o -14 4 1 545.68 555.83 35.21 o -12 4 1 4744.92 4960.31 59.42 o -10 4 1 24056.97 24130.20 162.41 o -8 4 1 3492.33 3506.40 44.03 o -6 4 1 0.37 27.22 21.31 o -4 4 1 2568.09 2683.71 38.63 o -2 4 1 7360.36 7425.45 63.15 o 0 4 1 7908.42 8487.04 72.29 o 2 4 1 7602.39 8041.58 66.86 o 4 4 1 8506.23 8705.60 72.29 o 6 4 1 3003.97 3078.62 41.24 o 8 4 1 214.94 309.62 27.68 o 10 4 1 71.05 23.66 25.55 o 12 4 1 586.60 604.48 34.49 o 14 4 1 76.96 134.68 30.91 o 16 4 1 94.54 91.95 33.01 o 18 4 1 808.53 825.76 36.06 o 20 4 1 424.18 402.65 28.99 o 22 4 1 3.93 30.38 33.57 o 24 4 1 902.36 902.49 46.89 o 26 4 1 174.39 237.24 37.46 o 28 4 1 208.66 130.07 66.11 o -27 5 1 2.53 139.03 48.48 o -25 5 1 91.90 48.28 39.37 o -23 5 1 132.85 263.41 34.64 o -21 5 1 159.35 180.62 24.32 o -19 5 1 801.07 870.88 40.86 o -17 5 1 1072.22 1041.86 47.02 o -15 5 1 3311.62 3289.92 68.03 o -13 5 1 43.98 8.56 30.46 o -11 5 1 2886.23 2986.12 53.24 o -9 5 1 578.98 592.86 34.35 o -7 5 1 450.24 424.77 31.62 o -5 5 1 2452.27 2504.09 43.88 o -3 5 1 836.71 876.68 34.22 o -1 5 1 6215.09 6158.35 62.06 o 1 5 1 3189.33 2972.80 47.41 o 3 5 1 256.91 162.54 26.79 o 5 5 1 0.25 -25.53 25.53 o 7 5 1 216.77 217.69 30.41 o 9 5 1 181.62 241.46 32.09 o 11 5 1 330.95 277.30 32.84 o 13 5 1 3416.66 3252.87 62.09 o 15 5 1 5028.27 4821.20 76.11 o 17 5 1 100.61 141.59 28.25 o 19 5 1 198.90 193.37 25.50 o 21 5 1 891.20 925.15 48.72 o 23 5 1 640.40 576.94 49.62 o 25 5 1 60.98 95.72 36.20 o -24 6 1 71.96 104.81 69.16 o -22 6 1 66.17 122.06 65.30 o -20 6 1 198.66 316.93 42.19 o -18 6 1 376.70 376.08 33.20 o -16 6 1 213.66 150.67 33.23 o -14 6 1 8.41 26.54 25.28 o -12 6 1 727.90 766.06 33.46 o -10 6 1 3765.20 3768.10 62.46 o -8 6 1 23.90 24.39 39.43 o -6 6 1 17.24 14.14 28.73 o -4 6 1 312.70 351.46 32.30 o -2 6 1 213.57 245.34 31.19 o 0 6 1 71.99 68.66 32.30 o 2 6 1 675.45 637.46 37.17 o 4 6 1 1523.50 1413.55 42.56 o 6 6 1 287.35 289.84 35.31 o 8 6 1 3296.02 3034.10 61.97 o 10 6 1 5679.20 5677.06 77.38 o 12 6 1 1424.09 1370.87 37.94 o 14 6 1 459.37 521.54 41.02 o 16 6 1 9.71 25.67 48.47 o 18 6 1 116.39 192.51 35.29 o 20 6 1 26.62 226.61 42.80 o 22 6 1 277.04 385.06 76.13 o 24 6 1 439.60 581.18 85.11 o -21 7 1 270.43 445.70 52.47 o -19 7 1 190.58 268.35 35.14 o -17 7 1 150.32 146.67 27.71 o -15 7 1 46.63 69.96 29.92 o -13 7 1 33.44 75.65 35.93 o -11 7 1 230.61 219.53 25.37 o -9 7 1 70.15 74.79 25.99 o -7 7 1 93.44 205.48 24.29 o -5 7 1 7.97 -7.79 25.12 o -3 7 1 228.19 215.21 24.18 o -1 7 1 921.55 776.94 30.34 o 1 7 1 2196.07 2039.69 40.50 o 3 7 1 39.67 69.19 21.90 o 5 7 1 129.28 126.89 23.63 o 7 7 1 636.81 507.05 31.91 o 9 7 1 566.32 659.23 28.31 o 11 7 1 108.74 29.23 26.11 o 13 7 1 425.04 380.33 38.50 o 15 7 1 88.26 108.11 37.62 o 17 7 1 45.59 170.36 46.45 o 19 7 1 498.80 560.41 59.75 o 21 7 1 2.12 36.81 57.39 o -16 8 1 8.85 120.27 49.31 o -14 8 1 10.79 90.14 31.23 o -12 8 1 23.14 177.75 59.07 o -10 8 1 229.21 232.47 28.98 o -8 8 1 91.49 217.69 39.61 o -6 8 1 173.35 314.76 43.25 o -4 8 1 37.07 82.95 25.90 o -2 8 1 259.94 189.77 23.88 o 0 8 1 18.81 -24.98 24.98 o 2 8 1 268.99 283.58 24.79 o 4 8 1 85.71 60.02 28.02 o 6 8 1 0.95 114.77 34.58 o 8 8 1 0.11 46.87 28.45 o 10 8 1 24.68 50.06 30.67 o 12 8 1 0.11 29.36 29.54 o 14 8 1 11.21 157.07 46.32 o 16 8 1 146.01 291.49 51.07 o -11 9 1 18.58 91.34 58.90 o -9 9 1 66.67 194.01 50.22 o -7 9 1 47.44 166.79 59.59 o -5 9 1 6.26 175.98 45.10 o -3 9 1 25.54 58.21 39.97 o -1 9 1 12.55 -28.76 32.18 o 1 9 1 4.88 53.72 35.97 o 3 9 1 68.94 78.66 39.18 o 5 9 1 86.42 214.00 52.59 o 7 9 1 18.31 102.99 49.17 o 9 9 1 72.74 333.45 45.66 o -32 0 2 518.93 421.93 58.38 o -30 0 2 296.41 308.71 48.53 o -28 0 2 0.39 41.07 39.64 o -26 0 2 320.55 201.12 44.26 o -24 0 2 1021.42 1172.93 49.52 o -22 0 2 4483.98 3901.46 177.53 o -20 0 2 5922.32 5782.06 85.99 o -18 0 2 2545.58 2671.58 57.90 o -16 0 2 1515.50 1542.31 45.30 o -14 0 2 6.91 8.90 24.88 o -12 0 2 3774.05 3722.90 52.27 o -10 0 2 1359.68 1209.38 31.85 o -8 0 2 27519.09 27675.62 213.90 o -6 0 2 5385.84 5323.73 80.24 o 2 0 2 1100.53 363.88 44.46 o 4 0 2 71854.95 71493.31 927.65 o 6 0 2 16917.78 17654.21 151.94 o 8 0 2 3944.24 3822.91 48.96 o 10 0 2 6853.95 6940.26 76.85 o 12 0 2 2.09 13.91 25.10 o 14 0 2 20452.40 20619.62 192.61 o 16 0 2 13034.07 13298.19 142.18 o 18 0 2 3870.02 3830.69 76.25 o 20 0 2 1768.63 1639.17 83.11 o 22 0 2 27.59 23.32 104.94 o 24 0 2 1.80 52.94 38.91 o 26 0 2 399.09 378.35 43.21 o 28 0 2 334.78 554.59 100.81 o 30 0 2 0.88 44.17 111.54 o -31 1 2 208.98 345.60 39.27 o -29 1 2 106.95 134.79 30.93 o -27 1 2 4.29 63.65 29.23 o -25 1 2 1376.82 1419.86 38.28 o -23 1 2 437.27 390.69 37.99 o -21 1 2 1497.94 1588.87 41.75 o -19 1 2 409.96 418.07 31.05 o -17 1 2 1025.03 1075.70 33.69 o -15 1 2 1365.56 1324.34 30.72 o -13 1 2 3102.39 3262.21 36.21 o -11 1 2 77.54 79.75 16.19 o -9 1 2 17568.00 17155.30 100.62 o -7 1 2 4751.15 4149.85 36.02 o -5 1 2 10282.95 9517.76 120.49 o -3 1 2 14308.14 9926.03 361.69 o 1 1 2 6926.09 4282.59 158.46 o 3 1 2 5472.93 5033.05 70.03 o 5 1 2 32217.16 33674.71 280.60 o 7 1 2 1795.31 1884.22 27.51 o 9 1 2 34429.29 34375.82 200.10 o 11 1 2 135.85 174.35 19.08 o 13 1 2 66.14 21.23 20.24 o 15 1 2 24.30 52.75 24.10 o 17 1 2 1792.50 1787.28 39.71 o 19 1 2 17.93 43.00 27.54 o 21 1 2 135.12 72.16 26.77 o 23 1 2 2985.55 2723.36 54.03 o 25 1 2 1169.77 1137.72 37.13 o 27 1 2 3.83 39.89 44.24 o 29 1 2 27.28 179.44 54.70 o -30 2 2 48.66 125.29 35.28 o -28 2 2 401.41 419.58 36.13 o -26 2 2 123.72 67.59 30.94 o -24 2 2 382.26 317.84 27.41 o -22 2 2 684.19 667.66 36.87 o -20 2 2 0.56 2.37 28.06 o -18 2 2 13.30 32.36 26.97 o -16 2 2 1087.04 1014.72 33.94 o -14 2 2 614.66 641.89 28.56 o -12 2 2 3842.20 4022.05 42.10 o -10 2 2 6012.13 5742.08 48.00 o -8 2 2 4322.53 4248.92 40.47 o -6 2 2 18040.50 18280.86 121.63 o -4 2 2 13472.52 14022.72 94.88 o -2 2 2 14641.90 15520.84 119.16 o 2 2 2 80.83 68.37 16.73 o 4 2 2 1766.10 1573.80 24.96 o 6 2 2 2276.75 2365.10 29.68 o 8 2 2 1401.32 1319.22 27.10 o 10 2 2 2564.21 2528.02 34.46 o 12 2 2 830.22 927.42 28.95 o 14 2 2 1051.38 1069.19 33.10 o 16 2 2 77.61 72.34 27.84 o 18 2 2 3518.38 3415.08 50.51 o 20 2 2 160.54 173.86 29.30 o 22 2 2 26.78 40.24 22.68 o 24 2 2 423.13 338.90 29.55 o 26 2 2 8.26 50.61 25.79 o 28 2 2 687.67 744.12 42.66 o 30 2 2 11.41 -63.80 63.80 o -29 3 2 683.25 535.35 52.35 o -27 3 2 111.88 212.50 35.68 o -25 3 2 1340.53 1226.58 39.15 o -23 3 2 43.32 60.29 32.24 o -21 3 2 705.09 608.56 33.29 o -19 3 2 34.13 28.40 29.05 o -17 3 2 2145.51 2222.85 44.57 o 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