#------------------------------------------------------------------------------ #$Date: 2019-04-16 05:32:14 +0300 (Tue, 16 Apr 2019) $ #$Revision: 214654 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/08/1550896.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_1550896 _cell_angle_alpha 90.000 _cell_angle_beta 97.295 _cell_angle_gamma 90.000 _cell_length_a 6.4849 _cell_length_b 14.7539 _cell_length_c 8.3224 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7684 _cod_data_source_file wm4103Isup2.hkl _cod_data_source_block I _shelx_title ' mo_1407lp77_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.82 _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 1 0 0 5388.83 5425.66 178.81 o 2 0 0 1761.65 1357.07 21.10 o 3 0 0 13845.42 13231.16 204.53 o 4 0 0 2101.38 2169.39 33.85 o 5 0 0 7297.24 7594.29 116.74 o 6 0 0 5803.82 6043.97 93.22 o 7 0 0 1534.23 1589.15 29.63 o 8 0 0 1095.06 1090.57 21.45 o 1 1 0 10153.81 9877.11 176.02 o 2 1 0 14861.29 14602.71 169.86 o 3 1 0 1409.13 1484.66 19.31 o 4 1 0 5438.64 5377.12 58.52 o 5 1 0 2827.35 2963.85 32.64 o 6 1 0 184.85 174.15 3.10 o 7 1 0 3733.32 3817.49 42.17 o 8 1 0 3125.21 3114.77 44.16 o 1 2 0 491.76 463.04 5.60 o 2 2 0 68.87 25.83 0.94 o 3 2 0 87.35 65.75 1.51 o 4 2 0 112.88 121.02 2.16 o 5 2 0 46.12 34.79 1.32 o 6 2 0 99.67 92.15 2.36 o 7 2 0 170.89 158.00 4.46 o 8 2 0 2.74 1.64 1.56 o 1 3 0 12723.62 12053.86 151.79 o 2 3 0 7312.11 7360.10 86.36 o 3 3 0 347.48 357.16 4.70 o 4 3 0 2721.56 2714.47 34.55 o 5 3 0 1294.13 1279.56 16.98 o 6 3 0 96.16 84.70 2.45 o 7 3 0 391.09 376.95 5.82 o 8 3 0 686.66 657.06 9.79 o 0 4 0 19941.46 20312.03 333.29 o 1 4 0 403.55 298.83 3.63 o 2 4 0 1734.22 1646.54 19.44 o 3 4 0 12457.51 12374.59 134.77 o 4 4 0 3242.21 3281.40 35.99 o 5 4 0 1511.17 1573.23 17.72 o 6 4 0 4554.38 4725.75 51.74 o 7 4 0 751.35 735.99 9.01 o 8 4 0 1140.46 1133.47 18.21 o 1 5 0 6580.06 6350.67 70.01 o 2 5 0 7147.51 7075.72 82.97 o 3 5 0 574.87 599.68 7.04 o 4 5 0 7031.33 7212.92 78.57 o 5 5 0 3759.69 3948.06 43.29 o 6 5 0 443.44 416.17 5.36 o 7 5 0 1539.37 1555.62 20.79 o 8 5 0 1700.60 1655.59 32.41 o 0 6 0 468.91 328.75 7.36 o 1 6 0 1176.87 1415.44 15.76 o 2 6 0 1058.43 1024.33 12.45 o 3 6 0 5415.39 5435.49 59.37 o 4 6 0 2867.37 2929.11 35.35 o 5 6 0 277.96 280.10 8.78 o 6 6 0 1077.08 1067.75 18.50 o 7 6 0 533.62 508.50 19.43 o 1 7 0 1276.10 1274.30 15.32 o 2 7 0 895.72 972.01 14.83 o 3 7 0 121.40 116.04 2.02 o 4 7 0 1320.27 1340.67 17.69 o 5 7 0 123.13 116.46 4.58 o 6 7 0 100.81 88.32 3.79 o 7 7 0 37.87 31.07 2.99 o 0 8 0 2520.78 2506.86 52.74 o 1 8 0 451.34 441.66 5.49 o 2 8 0 24.35 21.12 1.08 o 3 8 0 451.15 440.14 5.49 o 4 8 0 67.76 75.10 2.31 o 5 8 0 94.06 98.74 3.82 o 6 8 0 942.48 920.45 18.17 o 7 8 0 115.16 95.36 4.83 o 1 9 0 3086.11 3018.33 33.28 o 2 9 0 4038.08 4114.83 45.12 o 3 9 0 1.18 4.32 0.61 o 4 9 0 2423.99 2404.82 31.34 o 5 9 0 2276.53 2302.20 37.45 o 6 9 0 1.57 -0.10 1.76 o 7 9 0 1387.19 1332.56 23.55 o 0 10 0 12259.69 12696.11 197.36 o 1 10 0 1523.47 1487.62 16.92 o 2 10 0 1248.90 1268.64 14.58 o 3 10 0 5084.80 5266.25 57.59 o 4 10 0 1904.51 1982.98 23.88 o 5 10 0 2125.29 2082.05 34.49 o 6 10 0 3506.36 3687.21 59.51 o 7 10 0 655.65 659.63 16.57 o 1 11 0 5569.61 5728.66 62.62 o 2 11 0 2880.47 2865.15 31.86 o 3 11 0 178.22 178.13 3.24 o 4 11 0 2943.08 3060.72 36.41 o 5 11 0 636.90 606.14 12.08 o 6 11 0 24.03 22.16 2.72 o 0 12 0 753.47 755.42 13.10 o 1 12 0 1046.95 1017.99 12.10 o 2 12 0 120.88 110.14 2.51 o 3 12 0 26.99 31.46 2.07 o 4 12 0 42.48 44.24 1.67 o 5 12 0 123.37 104.58 9.80 o 6 12 0 149.47 144.90 5.86 o 1 13 0 629.08 634.14 8.14 o 2 13 0 1765.27 1793.65 20.55 o 3 13 0 209.75 206.48 4.24 o 4 13 0 1384.45 1279.83 16.09 o 5 13 0 1686.64 1669.15 54.80 o 6 13 0 25.89 34.28 4.51 o 0 14 0 5521.70 5690.66 88.43 o 1 14 0 1623.97 1660.51 19.22 o 2 14 0 3099.69 3114.37 34.90 o 3 14 0 5736.21 5921.68 82.76 o 4 14 0 925.44 915.87 12.02 o 5 14 0 764.34 724.69 14.81 o 1 15 0 3221.46 3353.97 37.52 o 2 15 0 4112.69 4124.71 49.27 o 3 15 0 9.59 10.20 1.29 o 4 15 0 3287.36 3353.63 40.37 o 5 15 0 2414.63 2410.66 40.40 o 0 16 0 1310.89 1295.05 21.98 o 1 16 0 300.44 305.50 5.00 o 2 16 0 619.54 620.11 8.43 o 3 16 0 1142.02 1188.49 15.53 o 4 16 0 249.89 234.07 4.66 o 1 17 0 69.35 58.18 3.70 o 2 17 0 576.86 565.69 12.33 o 3 17 0 181.78 169.36 4.27 o 0 18 0 1960.63 1906.32 31.74 o 1 18 0 1289.64 1263.42 16.77 o 2 18 0 139.48 125.52 4.10 o 1 19 0 2625.00 2614.44 38.15 o -8 1 1 892.63 855.67 13.23 o -7 1 1 1489.66 1518.59 18.57 o -6 1 1 17.67 17.84 1.13 o -5 1 1 948.93 949.36 10.96 o -4 1 1 2836.69 2768.16 30.34 o -3 1 1 134.59 130.43 2.32 o -2 1 1 415.53 372.35 8.07 o -1 1 1 5450.70 5441.53 109.49 o 0 1 1 31.11 20.05 1.76 o 1 1 1 4566.16 4637.53 51.38 o 2 1 1 8214.52 8391.71 92.36 o 3 1 1 1229.96 1298.54 14.55 o 4 1 1 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618.15 7.33 o 4 3 1 8642.81 8986.67 98.40 o 5 3 1 3713.16 3793.03 41.74 o 6 3 1 5.86 6.62 0.92 o 7 3 1 2919.31 2984.41 41.20 o 8 3 1 1729.09 1691.97 24.93 o -8 4 1 532.73 498.31 11.99 o -7 4 1 262.45 257.37 4.43 o -6 4 1 750.52 743.55 9.76 o -5 4 1 1109.14 1080.67 14.33 o -4 4 1 3405.48 3404.69 61.16 o -3 4 1 5895.13 5815.41 89.57 o -2 4 1 1150.77 1151.80 18.42 o -1 4 1 541.88 452.03 7.52 o 0 4 1 9161.29 8857.71 106.41 o 1 4 1 549.42 684.13 7.82 o 2 4 1 1337.88 1271.56 15.23 o 3 4 1 3518.93 3446.10 37.84 o 4 4 1 591.40 575.67 7.03 o 5 4 1 1312.97 1293.17 17.57 o 6 4 1 1386.39 1419.36 19.03 o 7 4 1 559.19 553.73 7.44 o 8 4 1 401.68 376.73 7.26 o -8 5 1 0.91 -0.82 2.84 o -7 5 1 175.79 148.00 6.38 o -6 5 1 70.87 69.08 3.16 o -5 5 1 0.26 -1.42 1.42 o -4 5 1 374.14 386.63 7.38 o -3 5 1 3.06 1.96 1.14 o -2 5 1 2.92 6.33 0.59 o -1 5 1 24.51 21.59 1.42 o 0 5 1 19.24 10.40 0.95 o 1 5 1 651.42 679.23 7.88 o 2 5 1 149.08 163.98 3.09 o 3 5 1 892.35 929.36 11.57 o 4 5 1 316.55 298.45 4.78 o 5 5 1 58.84 59.33 3.38 o 6 5 1 17.77 10.47 1.07 o 7 5 1 155.28 134.19 4.13 o -7 6 1 457.05 440.60 9.79 o -6 6 1 2340.99 2406.62 38.82 o -5 6 1 845.52 844.29 31.83 o -4 6 1 513.16 505.99 9.36 o -3 6 1 3810.48 3765.52 98.92 o -2 6 1 3541.59 3729.20 40.88 o -1 6 1 1648.45 1629.32 18.06 o 0 6 1 8686.10 8520.16 93.95 o 1 6 1 4681.38 4685.56 51.30 o 2 6 1 2079.16 2111.47 23.39 o 3 6 1 5776.32 5813.75 91.22 o 4 6 1 1248.43 1199.99 14.84 o 5 6 1 1784.73 1777.82 20.09 o 6 6 1 1778.66 1821.45 20.66 o 7 6 1 308.25 285.11 4.32 o -7 7 1 2513.85 2575.60 48.25 o -6 7 1 102.03 90.60 3.81 o -5 7 1 4810.01 4846.43 75.74 o -4 7 1 9582.79 10137.94 155.95 o -3 7 1 744.03 733.14 12.70 o -2 7 1 9062.22 9153.94 106.89 o -1 7 1 11275.58 11294.48 130.77 o 0 7 1 41.71 36.46 2.68 o 1 7 1 10324.59 10455.05 115.19 o 2 7 1 2696.71 2547.51 28.16 o 3 7 1 57.64 48.16 1.89 o 4 7 1 6870.99 7259.75 79.33 o 5 7 1 5316.64 5460.26 59.77 o 6 7 1 26.25 26.45 1.24 o 7 7 1 3576.54 3509.42 64.91 o -7 8 1 928.45 881.94 17.32 o -6 8 1 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2893.58 2958.78 46.20 o 5 0 2 1126.97 1154.67 19.25 o 6 0 2 6340.15 6548.09 101.36 o 7 0 2 1188.90 1166.52 23.08 o 8 0 2 1117.57 1164.09 30.91 o -8 1 2 1456.59 1446.91 19.23 o -7 1 2 2179.49 2170.87 40.27 o -6 1 2 976.28 974.40 12.18 o -5 1 2 2362.36 2396.92 28.29 o -4 1 2 4506.65 4477.39 52.05 o -3 1 2 245.75 240.02 3.28 o -2 1 2 8468.85 7924.29 105.01 o -1 1 2 22918.40 21553.82 234.31 o 0 1 2 419.93 389.53 7.11 o 1 1 2 7212.83 6766.77 80.14 o 2 1 2 5517.86 5302.05 62.37 o 3 1 2 495.61 520.31 6.82 o 4 1 2 3249.94 3218.73 35.51 o 5 1 2 2330.49 2392.88 29.33 o 6 1 2 53.12 55.82 2.25 o 7 1 2 1568.18 1570.37 19.67 o -8 2 2 145.54 145.49 3.92 o -7 2 2 54.33 49.72 1.73 o -6 2 2 339.33 338.59 5.13 o -5 2 2 16.61 20.57 1.04 o -4 2 2 763.86 761.67 8.73 o -3 2 2 22.06 13.56 0.98 o -2 2 2 60.79 62.81 2.13 o -1 2 2 814.32 919.81 10.38 o 0 2 2 979.12 1069.67 12.03 o 1 2 2 2120.75 2099.69 23.13 o 2 2 2 696.83 763.58 8.87 o 3 2 2 784.24 733.66 9.32 o 4 2 2 140.62 131.64 2.57 o 5 2 2 569.45 541.40 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