#------------------------------------------------------------------------------ #$Date: 2018-09-08 05:02:02 +0300 (Sat, 08 Sep 2018) $ #$Revision: 210557 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242627.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_2242627 _cell_angle_alpha 90.000 _cell_angle_beta 99.591 _cell_angle_gamma 90.000 _cell_length_a 10.5557 _cell_length_b 35.3076 _cell_length_c 8.5951 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.7788 _cod_data_source_file zl2737Isup2.hkl _cod_data_source_block I _shelx_title ' mo_CY001_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.42 _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 2 0 0 30412.89 28669.23 242.05 o 3 0 0 405.42 356.44 34.81 o 4 0 0 2941.84 2707.07 87.93 o 5 0 0 9264.09 8592.82 171.92 o 6 0 0 13488.82 14149.60 244.81 o 7 0 0 1921.13 1758.05 112.33 o 8 0 0 44.65 74.87 34.80 o 9 0 0 496.52 378.30 60.63 o 10 0 0 1563.28 1447.65 115.89 o 11 0 0 148.05 356.72 66.23 o 12 0 0 458.55 525.45 93.04 o 13 0 0 146.72 121.52 108.70 o 2 1 0 4870.35 4598.41 63.54 o 3 1 0 10201.94 9894.91 104.39 o 4 1 0 1393.12 1331.31 50.32 o 5 1 0 1108.87 1189.01 50.62 o 6 1 0 522.39 631.60 41.77 o 7 1 0 1111.65 963.22 64.17 o 8 1 0 381.90 328.89 35.79 o 9 1 0 47.99 57.19 28.80 o 10 1 0 72.22 35.10 30.03 o 11 1 0 0.10 15.66 38.57 o 12 1 0 283.47 242.23 56.29 o 13 1 0 109.96 213.85 95.97 o 2 2 0 6639.50 6197.43 67.01 o 3 2 0 8529.25 8156.88 91.19 o 4 2 0 3666.52 3845.73 70.04 o 5 2 0 2485.71 2622.27 66.22 o 6 2 0 16.37 -7.67 17.40 o 7 2 0 698.95 677.99 53.55 o 8 2 0 30.15 10.37 23.38 o 9 2 0 22.81 28.62 26.35 o 10 2 0 2.31 -25.92 30.45 o 11 2 0 153.84 139.37 46.54 o 12 2 0 222.46 294.61 86.74 o 13 2 0 60.14 -38.80 62.54 o 1 3 0 19057.27 18245.08 202.31 o 2 3 0 30147.95 28658.11 170.36 o 3 3 0 3269.29 3127.46 56.47 o 4 3 0 3658.56 3388.73 66.44 o 5 3 0 3204.51 3448.79 75.25 o 6 3 0 885.84 1008.62 56.11 o 7 3 0 652.56 550.22 47.44 o 8 3 0 3441.27 3627.71 94.70 o 9 3 0 76.86 108.93 31.57 o 10 3 0 104.94 168.54 39.65 o 11 3 0 228.01 218.67 48.06 o 12 3 0 1549.90 1400.77 102.32 o 13 3 0 313.52 243.98 76.03 o 1 4 0 7900.31 7487.07 63.59 o 2 4 0 2746.21 2815.39 52.10 o 3 4 0 9867.29 9592.86 98.51 o 4 4 0 11.59 5.53 12.38 o 5 4 0 525.21 374.61 29.83 o 6 4 0 1762.36 1743.94 62.33 o 7 4 0 384.12 388.93 41.40 o 8 4 0 339.23 317.04 36.55 o 9 4 0 1286.26 1421.10 76.56 o 10 4 0 418.69 436.49 46.92 o 11 4 0 1137.78 1330.44 99.91 o 12 4 0 9.12 -46.04 46.04 o 13 4 0 578.37 582.88 93.35 o 1 5 0 4242.25 4104.02 51.76 o 2 5 0 5351.64 5206.11 66.10 o 3 5 0 1379.85 1238.70 39.36 o 4 5 0 163.76 153.08 21.56 o 5 5 0 75.91 50.85 17.68 o 6 5 0 66.71 45.47 18.04 o 7 5 0 1.31 -21.54 21.54 o 8 5 0 921.28 760.32 58.24 o 9 5 0 44.59 37.66 32.14 o 10 5 0 1.33 57.40 33.24 o 11 5 0 263.25 305.23 58.52 o 12 5 0 59.96 74.91 53.47 o 13 5 0 40.60 117.47 70.06 o 0 6 0 41389.30 40329.10 313.70 o 1 6 0 31.66 28.88 12.92 o 2 6 0 699.11 577.08 28.15 o 3 6 0 2929.66 2832.86 53.07 o 4 6 0 9782.84 9899.74 115.38 o 5 6 0 2094.67 1859.73 59.69 o 6 6 0 6209.73 6267.79 112.41 o 7 6 0 1446.35 1337.72 65.37 o 8 6 0 124.77 123.01 27.12 o 9 6 0 3004.56 3059.32 103.48 o 10 6 0 462.09 524.42 57.06 o 11 6 0 1316.36 1538.14 100.37 o 12 6 0 1092.29 1272.02 106.37 o 13 6 0 229.47 242.92 81.29 o 1 7 0 7687.18 7565.90 90.33 o 2 7 0 15046.07 15241.93 124.65 o 3 7 0 20062.29 19597.43 156.51 o 4 7 0 3675.04 3749.54 71.95 o 5 7 0 6236.01 6407.27 104.76 o 6 7 0 696.53 681.49 43.78 o 7 7 0 970.44 946.17 57.63 o 8 7 0 2727.73 2741.44 97.86 o 9 7 0 243.35 255.70 40.22 o 10 7 0 107.18 102.91 35.81 o 11 7 0 119.83 73.32 46.34 o 12 7 0 991.80 944.49 93.01 o 13 7 0 396.15 471.32 103.96 o 0 8 0 34787.30 33532.60 280.75 o 1 8 0 167.56 108.70 20.29 o 2 8 0 5875.63 5880.20 74.71 o 3 8 0 0.85 -7.65 11.03 o 4 8 0 4981.44 4951.16 83.78 o 5 8 0 515.29 485.25 34.33 o 6 8 0 2897.32 2851.16 78.28 o 7 8 0 215.78 233.09 32.68 o 8 8 0 98.48 97.31 28.63 o 9 8 0 3.39 -27.76 27.76 o 10 8 0 184.46 196.08 43.33 o 11 8 0 7.55 6.49 44.15 o 12 8 0 271.26 284.08 77.05 o 13 8 0 26.58 28.51 65.40 o 1 9 0 15642.20 15449.98 145.42 o 2 9 0 41.03 57.47 15.02 o 3 9 0 2717.38 2791.11 60.01 o 4 9 0 239.79 139.77 20.05 o 5 9 0 237.45 218.31 25.52 o 6 9 0 1240.28 1420.99 63.27 o 7 9 0 1728.43 1748.53 73.59 o 8 9 0 4508.26 4458.79 111.60 o 9 9 0 967.10 975.10 72.24 o 10 9 0 1.47 1.47 32.21 o 11 9 0 83.76 111.47 53.70 o 12 9 0 395.72 394.30 76.68 o 13 9 0 142.79 -11.29 70.68 o 0 10 0 36921.88 37295.89 407.87 o 1 10 0 2029.53 1992.48 57.33 o 2 10 0 25.06 42.61 12.88 o 3 10 0 1900.76 1986.86 53.34 o 4 10 0 1712.02 1649.43 70.47 o 5 10 0 5325.27 5015.20 95.03 o 6 10 0 4406.22 4361.71 93.98 o 7 10 0 1144.38 1241.44 64.36 o 8 10 0 0.84 -4.69 28.59 o 9 10 0 2136.03 2264.66 100.38 o 10 10 0 1128.75 1154.45 76.89 o 11 10 0 2553.95 2606.44 145.54 o 12 10 0 491.41 501.34 82.38 o 13 10 0 90.71 178.83 79.39 o 1 11 0 1862.68 1782.62 54.62 o 2 11 0 4587.06 4660.77 83.01 o 3 11 0 3274.33 3598.49 71.33 o 4 11 0 2817.43 2945.59 69.87 o 5 11 0 965.22 1056.07 54.80 o 6 11 0 134.75 72.82 20.63 o 7 11 0 82.37 103.39 25.80 o 8 11 0 484.78 501.40 47.21 o 9 11 0 73.66 -12.69 45.59 o 10 11 0 419.04 488.67 58.05 o 11 11 0 96.09 -7.66 57.31 o 12 11 0 117.91 199.74 64.69 o 0 12 0 13877.68 14422.35 229.73 o 1 12 0 469.91 364.98 27.82 o 2 12 0 3377.87 3750.09 80.58 o 3 12 0 0.77 28.84 15.50 o 4 12 0 5402.88 5795.57 97.91 o 5 12 0 4810.29 4417.30 88.67 o 6 12 0 6584.34 6876.84 123.36 o 7 12 0 3576.33 3500.87 95.68 o 8 12 0 56.54 115.34 30.77 o 9 12 0 1330.82 1353.77 82.60 o 10 12 0 744.46 966.02 72.88 o 11 12 0 562.05 693.47 71.20 o 12 12 0 786.04 920.55 100.61 o 1 13 0 8851.22 8680.88 117.14 o 2 13 0 7677.57 7709.16 118.06 o 3 13 0 1929.05 1803.69 58.76 o 4 13 0 1781.82 1758.97 57.20 o 5 13 0 190.97 177.32 24.49 o 6 13 0 778.49 783.86 49.22 o 7 13 0 695.23 619.47 47.87 o 8 13 0 1754.12 1873.01 87.07 o 9 13 0 888.81 949.26 70.29 o 10 13 0 55.96 -0.27 44.66 o 11 13 0 6.51 49.47 49.27 o 12 13 0 29.16 223.52 74.32 o 0 14 0 1827.37 1862.91 90.75 o 1 14 0 5420.53 5264.76 95.27 o 2 14 0 146.41 183.99 25.81 o 3 14 0 553.56 593.22 38.85 o 4 14 0 851.11 1056.45 50.77 o 5 14 0 2838.06 2819.72 77.58 o 6 14 0 545.53 503.11 43.18 o 7 14 0 244.93 237.74 36.06 o 8 14 0 147.31 122.42 37.92 o 9 14 0 57.55 36.19 34.63 o 10 14 0 194.40 85.39 73.34 o 11 14 0 116.20 151.88 55.19 o 12 14 0 0.11 -68.64 69.54 o 1 15 0 12930.27 12873.93 154.66 o 2 15 0 1804.86 1797.22 65.83 o 3 15 0 12279.99 12241.40 159.74 o 4 15 0 470.24 512.75 37.95 o 5 15 0 60.11 22.58 19.03 o 6 15 0 1034.68 1095.10 59.30 o 7 15 0 7022.15 7509.54 138.22 o 8 15 0 4639.11 4518.43 122.35 o 9 15 0 257.60 328.29 49.22 o 10 15 0 112.88 115.08 48.40 o 11 15 0 133.63 168.45 60.03 o 12 15 0 61.45 213.79 96.93 o 0 16 0 25998.37 27841.14 377.81 o 1 16 0 8909.31 9138.05 133.15 o 2 16 0 666.05 511.54 39.44 o 3 16 0 290.54 263.06 32.28 o 4 16 0 7433.24 7553.48 125.69 o 5 16 0 1770.96 1584.21 70.77 o 6 16 0 6825.83 7129.45 119.99 o 7 16 0 4545.60 4843.65 113.28 o 8 16 0 205.87 189.40 35.84 o 9 16 0 361.71 479.96 55.07 o 10 16 0 727.35 958.37 78.63 o 11 16 0 318.59 260.99 64.63 o 12 16 0 547.72 636.44 88.28 o 1 17 0 702.15 838.49 49.48 o 2 17 0 19.86 25.91 17.72 o 3 17 0 6.56 15.57 18.10 o 4 17 0 188.27 171.48 28.59 o 5 17 0 817.54 765.93 48.99 o 6 17 0 537.00 616.32 45.22 o 7 17 0 641.62 641.97 50.86 o 8 17 0 130.41 82.22 33.93 o 9 17 0 332.94 235.23 57.91 o 10 17 0 245.48 296.49 57.50 o 11 17 0 98.28 4.53 54.18 o 12 17 0 10.37 -24.01 75.68 o 0 18 0 7474.29 7668.04 199.30 o 1 18 0 253.78 205.46 28.51 o 2 18 0 1951.06 1970.52 72.78 o 3 18 0 1427.08 1506.46 83.01 o 4 18 0 2827.33 2985.17 87.71 o 5 18 0 505.22 499.19 42.42 o 6 18 0 899.24 807.59 52.87 o 7 18 0 1.71 17.21 30.97 o 8 18 0 2.83 17.03 26.06 o 9 18 0 412.18 354.69 47.79 o 10 18 0 915.93 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320.80 233.67 43.52 o 9 21 0 107.27 143.19 43.26 o 10 21 0 340.15 406.40 70.93 o 11 21 0 1.37 -47.37 75.16 o 0 22 0 12797.86 12958.64 285.60 o 1 22 0 3308.08 3116.39 92.89 o 2 22 0 567.03 690.84 53.24 o 3 22 0 276.96 206.64 32.57 o 4 22 0 2258.11 2296.38 103.43 o 5 22 0 8741.03 8988.35 169.12 o 6 22 0 5448.36 5782.29 143.79 o 7 22 0 1000.86 949.61 70.26 o 8 22 0 4.22 -24.05 39.52 o 9 22 0 201.61 161.50 65.04 o 10 22 0 1946.64 2110.84 141.36 o 11 22 0 728.53 718.60 130.63 o 1 23 0 59.96 96.73 26.02 o 2 23 0 1527.11 1475.00 85.93 o 3 23 0 47.44 26.97 24.63 o 4 23 0 309.01 338.82 44.75 o 5 23 0 24.56 90.40 29.87 o 6 23 0 12.14 -0.01 28.46 o 7 23 0 89.36 158.13 38.71 o 8 23 0 525.87 553.57 71.77 o 9 23 0 430.92 605.38 74.00 o 10 23 0 16.64 -57.46 60.10 o 11 23 0 356.74 277.78 87.78 o 0 24 0 13036.27 13845.12 310.56 o 1 24 0 929.61 971.40 67.54 o 2 24 0 873.99 827.01 62.03 o 3 24 0 137.26 146.74 31.59 o 4 24 0 901.29 978.93 65.62 o 5 24 0 439.50 404.28 48.57 o 6 24 0 150.14 143.46 45.14 o 7 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o 8 27 0 715.82 746.10 82.14 o 9 27 0 83.01 120.18 70.53 o 10 27 0 7.13 -76.34 80.76 o 0 28 0 5239.80 5635.62 216.38 o 1 28 0 3728.19 3793.38 122.54 o 2 28 0 917.92 896.10 68.52 o 3 28 0 127.54 124.43 35.10 o 4 28 0 116.09 160.65 34.65 o 5 28 0 499.94 632.37 61.41 o 6 28 0 1297.50 1117.21 88.09 o 7 28 0 258.76 308.39 67.17 o 8 28 0 496.05 477.65 71.40 o 9 28 0 559.15 653.55 125.89 o 10 28 0 432.65 558.82 100.10 o 1 29 0 25.50 75.39 30.83 o 2 29 0 1955.69 2074.21 101.85 o 3 29 0 1141.00 1060.80 69.44 o 4 29 0 1800.70 1661.21 95.61 o 5 29 0 715.41 634.66 62.08 o 6 29 0 51.43 105.18 46.26 o 7 29 0 558.77 449.97 70.96 o 8 29 0 748.65 805.17 93.12 o 9 29 0 1557.07 1585.01 153.50 o 10 29 0 322.73 289.34 151.89 o 0 30 0 10609.02 11028.32 286.47 o 1 30 0 854.36 1014.32 73.76 o 2 30 0 27.22 27.41 32.28 o 3 30 0 208.40 156.67 38.90 o 4 30 0 664.56 609.48 68.39 o 5 30 0 661.66 665.16 68.44 o 6 30 0 58.69 36.74 43.65 o 7 30 0 5.52 -61.18 61.18 o 8 30 0 8.49 71.07 61.76 o 9 30 0 0.44 -43.28 74.96 o 10 30 0 70.27 133.04 152.95 o 1 31 0 1647.22 1596.05 99.53 o 2 31 0 578.51 605.19 61.59 o 3 31 0 199.36 182.10 46.31 o 4 31 0 582.14 612.85 62.93 o 5 31 0 159.30 148.41 45.82 o 6 31 0 11.83 69.43 66.75 o 7 31 0 790.90 976.33 93.77 o 8 31 0 1578.28 1579.51 116.26 o 9 31 0 250.66 219.93 78.22 o 0 32 0 8.17 115.97 56.15 o 1 32 0 6430.65 6627.14 177.60 o 2 32 0 66.21 78.10 36.65 o 3 32 0 353.98 335.53 50.51 o 4 32 0 122.95 150.76 52.77 o 5 32 0 1496.39 1532.19 104.76 o 6 32 0 1346.64 1325.07 102.53 o 7 32 0 539.24 557.75 89.62 o 8 32 0 0.84 128.94 81.08 o 9 32 0 24.65 -42.92 104.40 o 1 33 0 4.94 85.45 45.66 o 2 33 0 327.90 314.87 52.00 o 3 33 0 25.95 16.05 41.82 o 4 33 0 228.75 265.52 54.02 o 5 33 0 2.52 62.95 49.40 o 6 33 0 62.54 14.08 56.71 o 7 33 0 13.11 55.38 69.88 o 8 33 0 73.31 111.63 72.45 o 9 33 0 14.49 3.25 81.10 o 0 34 0 3065.11 3115.84 189.66 o 1 34 0 1499.32 1610.43 105.79 o 2 34 0 11.75 -2.62 42.39 o 3 34 0 4.47 -41.87 41.87 o 4 34 0 1007.40 859.23 84.85 o 5 34 0 577.55 671.19 82.16 o 6 34 0 1776.38 1661.96 147.36 o 7 34 0 694.58 785.95 99.96 o 8 34 0 0.04 -60.79 60.79 o 1 35 0 830.72 862.21 78.84 o 2 35 0 792.81 839.81 83.89 o 3 35 0 1543.96 1656.21 116.60 o 4 35 0 928.07 731.75 93.98 o 5 35 0 150.60 225.16 63.21 o 6 35 0 17.73 166.44 58.09 o 7 35 0 755.24 715.32 105.45 o 8 35 0 166.18 292.83 93.16 o 0 36 0 25.10 42.60 71.17 o 1 36 0 840.93 823.76 90.66 o 2 36 0 317.48 299.93 63.47 o 3 36 0 3.94 26.19 48.38 o 4 36 0 4.35 24.00 58.53 o 5 36 0 1.81 60.89 72.24 o 6 36 0 131.03 218.88 63.32 o 7 36 0 23.87 -81.10 81.10 o 8 36 0 283.15 357.64 98.59 o 1 37 0 348.13 357.51 75.16 o 2 37 0 931.73 958.30 96.63 o 3 37 0 552.19 693.18 88.95 o 4 37 0 82.30 87.62 67.26 o 5 37 0 317.03 357.59 84.46 o 6 37 0 11.08 -5.70 82.78 o 7 37 0 309.00 209.89 85.35 o 0 38 0 66.25 10.12 85.80 o 1 38 0 1059.93 1110.02 123.01 o 2 38 0 105.54 83.20 88.74 o 3 38 0 749.19 857.57 127.04 o 4 38 0 169.88 249.19 74.15 o 5 38 0 1368.24 1193.43 159.16 o 6 38 0 482.82 470.09 176.06 o 7 38 0 437.76 306.97 129.86 o 1 39 0 58.57 17.57 72.69 o 2 39 0 104.27 209.66 127.70 o 3 39 0 15.63 3.24 71.00 o 4 39 0 5.69 -35.27 97.80 o 5 39 0 50.31 109.90 86.49 o 6 39 0 22.34 13.92 89.50 o 0 40 0 1178.61 1284.06 203.83 o 1 40 0 89.40 -61.88 124.15 o 2 40 0 430.12 320.55 129.61 o 3 40 0 832.46 992.13 127.53 o 4 40 0 109.94 125.22 102.97 o 5 40 0 1235.66 1324.41 158.88 o 6 40 0 206.01 280.56 116.72 o 1 41 0 291.39 320.27 95.25 o 2 41 0 2200.60 2157.12 163.88 o 3 41 0 803.10 766.05 138.72 o 4 41 0 597.31 692.36 132.40 o 5 41 0 27.18 -72.59 102.44 o 0 42 0 220.51 361.59 155.37 o 1 42 0 8.02 -33.93 77.38 o 2 42 0 5.19 125.58 80.72 o 3 42 0 155.30 -27.15 96.56 o 4 42 0 28.39 2.08 124.50 o 5 42 0 316.75 609.93 466.55 o 1 43 0 460.65 362.45 186.62 o 2 43 0 361.00 218.97 117.12 o 3 43 0 1.89 -35.92 86.86 o 4 43 0 25.49 86.23 107.72 o 0 44 0 203.43 276.14 191.49 o 1 44 0 416.54 430.96 134.05 o 2 44 0 59.08 -31.12 90.87 o 3 44 0 104.33 67.32 105.64 o 1 45 0 197.01 200.09 111.09 o -13 1 1 46.08 321.52 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104.46 o -6 19 2 1847.41 1965.18 76.76 o -5 19 2 1914.36 1871.32 84.03 o -4 19 2 6.68 25.60 20.11 o -3 19 2 3966.17 4030.01 95.12 o -2 19 2 3889.45 4231.98 102.95 o -1 19 2 3919.84 3633.54 90.04 o 0 19 2 3183.23 3153.87 87.33 o 1 19 2 1088.18 1171.83 65.19 o 2 19 2 774.22 724.93 49.50 o 3 19 2 935.57 899.07 54.44 o 4 19 2 4866.17 4798.87 108.66 o 5 19 2 982.03 907.82 56.21 o 6 19 2 1026.04 1139.77 74.52 o 7 19 2 848.53 787.99 68.78 o 8 19 2 237.77 229.28 46.64 o 9 19 2 2654.79 2606.61 133.95 o 10 19 2 246.82 176.71 60.97 o 11 19 2 226.07 208.87 84.97 o -12 20 2 34.75 150.68 90.11 o -11 20 2 11.12 60.48 71.06 o -10 20 2 18.02 -7.50 60.47 o -9 20 2 34.59 -36.80 37.30 o -8 20 2 2064.34 2139.12 119.54 o -7 20 2 122.97 86.80 32.65 o -6 20 2 279.10 276.21 34.50 o -5 20 2 143.52 163.57 29.31 o -4 20 2 467.41 536.70 44.27 o -3 20 2 78.36 52.78 19.40 o -2 20 2 634.88 705.10 52.80 o -1 20 2 12.17 14.05 18.94 o 0 20 2 1789.88 2058.77 107.08 o 1 20 2 3461.88 3390.83 96.21 o 2 20 2 1757.43 1630.76 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