#------------------------------------------------------------------------------ #$Date: 2016-04-15 05:26:24 +0300 (Fri, 15 Apr 2016) $ #$Revision: 182130 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020487.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_2020487 _cell_angle_alpha 90.000 _cell_angle_beta 100.036 _cell_angle_gamma 90.000 _cell_length_a 18.4740 _cell_length_b 25.4633 _cell_length_c 19.3663 _exptl_crystal_F_000 3672.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file yo3020Isup2.hkl _cod_data_source_block I _shelx_title ' ic16120 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 724.86 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2 0 0 223507.14 267415.69 3415.01 o 4 0 0 24931.29 29805.27 704.73 o 6 0 0 12058.37 15623.81 578.54 o 8 0 0 15146.46 16818.94 677.79 o 10 0 0 4536.78 4598.91 899.21 o 12 0 0 39878.94 35627.32 1117.39 o 14 0 0 14983.12 13880.16 1962.39 o 16 0 0 902.39 1716.45 896.65 o 18 0 0 4564.92 4534.49 1250.19 o 20 0 0 3075.38 2700.20 1183.58 o 3 1 0 10616.41 6832.06 236.20 o 5 1 0 8916.85 6745.43 530.99 o 7 1 0 168.40 853.21 200.45 o 9 1 0 657.45 810.58 169.81 o 11 1 0 506.28 828.97 254.56 o 13 1 0 292.01 428.93 507.57 o 15 1 0 1369.46 711.11 853.10 o 17 1 0 737.44 535.45 573.88 o 19 1 0 1133.83 2400.90 1747.19 o 21 1 0 427.92 1098.95 742.69 o 0 2 0 288763.13 -10.25 66.61 o 2 2 0 125741.55 125066.99 1868.99 o 4 2 0 11360.91 11819.59 332.31 o 6 2 0 9343.23 9182.03 809.22 o 8 2 0 2306.84 2429.63 337.33 o 10 2 0 17.38 509.02 298.71 o 12 2 0 179.78 5.66 261.94 o 14 2 0 1.80 -332.40 436.47 o 16 2 0 1428.22 716.59 1234.82 o 18 2 0 162.23 64.02 1357.79 o 20 2 0 905.67 810.83 645.38 o 1 3 0 115850.22 110001.53 1551.78 o 3 3 0 34668.08 39055.49 1095.94 o 5 3 0 80293.69 86441.39 1713.91 o 7 3 0 9.92 63.54 203.43 o 9 3 0 3.74 42.18 203.78 o 11 3 0 5553.24 6522.55 579.43 o 13 3 0 11605.32 9154.38 625.76 o 15 3 0 1567.02 1908.88 669.45 o 17 3 0 2232.12 4012.44 831.43 o 19 3 0 488.33 1327.89 660.30 o 21 3 0 963.38 1774.60 744.47 o 0 4 0 28585.17 39283.58 881.28 o 2 4 0 156293.36 143463.48 1707.48 o 4 4 0 4398.98 4469.82 300.50 o 6 4 0 29710.15 26240.48 1035.74 o 8 4 0 520.67 803.34 269.02 o 10 4 0 6150.34 7025.56 593.23 o 12 4 0 18939.69 16653.35 898.80 o 14 4 0 1635.96 2253.81 665.28 o 16 4 0 103.42 556.36 519.44 o 18 4 0 358.24 -74.36 557.38 o 20 4 0 100.23 755.89 689.61 o 1 5 0 107115.99 119670.52 1179.40 o 3 5 0 26558.65 29727.29 651.07 o 5 5 0 4864.86 4412.06 555.66 o 7 5 0 19123.94 18209.32 1152.03 o 9 5 0 3797.80 3649.60 463.46 o 11 5 0 3956.55 4847.94 555.74 o 13 5 0 330.69 433.44 332.83 o 15 5 0 6739.52 6450.39 1368.03 o 17 5 0 3042.93 3042.23 796.97 o 19 5 0 30.42 1512.42 1521.75 o 21 5 0 390.88 1216.72 775.31 o 0 6 0 4669.42 6886.28 522.62 o 2 6 0 2551.79 2211.55 218.26 o 4 6 0 11173.17 10822.83 681.97 o 6 6 0 5901.71 6969.06 484.47 o 8 6 0 500.32 677.42 186.66 o 10 6 0 2255.56 2799.01 456.15 o 12 6 0 965.61 745.23 295.58 o 14 6 0 57.17 601.89 297.02 o 16 6 0 646.68 722.81 554.64 o 18 6 0 7.02 -207.16 556.22 o 20 6 0 214.13 984.81 647.03 o 1 7 0 2199.80 2716.76 207.63 o 3 7 0 6376.62 5045.82 372.82 o 5 7 0 63040.13 65296.63 1530.10 o 7 7 0 7554.37 6945.89 423.52 o 9 7 0 19461.77 19283.82 814.41 o 11 7 0 3275.12 3316.03 502.00 o 13 7 0 37051.14 30735.31 2515.75 o 15 7 0 276.04 624.97 529.65 o 17 7 0 340.90 1405.55 653.63 o 19 7 0 7131.58 7550.07 1126.26 o 21 7 0 793.03 2421.61 778.32 o 0 8 0 59103.54 55520.65 1424.39 o 2 8 0 13344.32 13233.28 404.27 o 4 8 0 12114.17 13829.90 530.88 o 6 8 0 1.70 258.58 178.98 o 8 8 0 4762.11 5827.56 435.32 o 10 8 0 4311.48 4982.03 401.74 o 12 8 0 8590.05 8310.63 1198.00 o 14 8 0 3523.47 3301.36 537.39 o 16 8 0 382.52 990.69 602.83 o 18 8 0 3087.20 2729.00 1009.37 o 20 8 0 2208.11 2137.75 792.53 o 1 9 0 48339.18 44646.86 722.99 o 3 9 0 124242.83 123238.42 1901.50 o 5 9 0 68517.59 67472.27 1347.28 o 7 9 0 3596.71 3881.32 392.45 o 9 9 0 513.83 841.44 238.13 o 11 9 0 2624.99 3157.00 331.93 o 13 9 0 2714.08 3229.05 522.53 o 15 9 0 1672.88 2815.84 470.99 o 17 9 0 3528.53 2361.97 1019.62 o 19 9 0 22.80 619.73 707.07 o 0 10 0 8125.10 9366.16 358.66 o 2 10 0 35200.82 37437.39 782.91 o 4 10 0 68682.09 71333.65 1330.06 o 6 10 0 68343.14 66524.13 1318.23 o 8 10 0 17.48 232.36 205.33 o 10 10 0 2590.77 3253.45 385.46 o 12 10 0 2407.28 2494.28 491.79 o 14 10 0 605.91 1366.48 376.25 o 16 10 0 8.27 -961.81 847.98 o 18 10 0 584.16 845.41 677.50 o 20 10 0 618.61 1938.38 758.74 o 1 11 0 9321.29 9883.92 1222.01 o 3 11 0 28979.18 28299.97 1396.46 o 5 11 0 1050.76 1581.40 306.07 o 7 11 0 14884.58 16777.02 744.44 o 9 11 0 5320.14 5726.47 609.44 o 11 11 0 660.10 1047.24 205.42 o 13 11 0 8.77 -20.88 452.97 o 15 11 0 721.47 757.30 395.52 o 17 11 0 2242.03 3199.00 765.49 o 19 11 0 5143.87 5186.27 951.53 o 0 12 0 12.75 -204.95 266.43 o 2 12 0 13700.40 14100.09 701.05 o 4 12 0 51721.74 41271.29 1067.25 o 6 12 0 46006.06 41194.75 1092.10 o 8 12 0 13834.24 13478.14 756.08 o 10 12 0 108.96 401.16 238.30 o 12 12 0 1322.10 925.18 653.87 o 14 12 0 4805.19 4461.72 631.73 o 16 12 0 78.16 907.30 578.02 o 18 12 0 1935.44 1537.55 682.09 o 1 13 0 16478.63 18101.15 753.47 o 3 13 0 6622.37 8744.98 628.69 o 5 13 0 9598.94 12345.44 729.35 o 7 13 0 0.46 149.28 248.95 o 9 13 0 0.14 34.41 234.08 o 11 13 0 372.49 764.82 399.74 o 13 13 0 5266.54 5047.04 840.50 o 15 13 0 3001.60 3182.51 528.22 o 17 13 0 29.53 536.67 554.73 o 19 13 0 55.36 1432.27 718.51 o 0 14 0 96167.62 103309.62 2602.85 o 2 14 0 18065.48 18545.70 766.44 o 4 14 0 33556.73 31079.73 985.37 o 6 14 0 10128.61 10330.08 722.09 o 8 14 0 6354.89 7015.64 625.39 o 10 14 0 2274.67 2898.67 409.08 o 12 14 0 15.43 358.57 346.03 o 14 14 0 6097.98 6303.15 745.91 o 16 14 0 104.91 742.14 415.29 o 18 14 0 169.19 225.20 693.23 o 1 15 0 15297.52 16124.20 847.69 o 3 15 0 3979.27 3581.21 478.84 o 5 15 0 3398.31 3655.64 466.10 o 7 15 0 5.99 205.52 264.35 o 9 15 0 2590.96 3043.67 445.38 o 11 15 0 11030.27 10987.10 1465.68 o 13 15 0 3376.67 3776.62 596.17 o 15 15 0 3007.50 4094.26 653.17 o 17 15 0 0.71 1364.57 789.05 o 0 16 0 3820.97 4877.78 753.19 o 2 16 0 16964.91 15185.72 856.84 o 4 16 0 51.71 137.54 276.74 o 6 16 0 1394.09 1579.12 363.80 o 8 16 0 203.58 454.77 289.46 o 10 16 0 641.86 500.55 347.44 o 12 16 0 6613.03 5865.20 729.37 o 14 16 0 3.85 661.55 454.23 o 16 16 0 546.37 1126.54 471.61 o 18 16 0 82.07 222.15 742.94 o 1 17 0 2588.73 2946.59 586.67 o 3 17 0 624.61 693.96 371.43 o 5 17 0 7598.58 8006.14 908.70 o 7 17 0 3421.18 3393.48 517.72 o 9 17 0 5.57 803.77 344.03 o 11 17 0 295.56 699.77 424.68 o 13 17 0 3096.80 3000.43 577.99 o 15 17 0 22.09 112.18 437.05 o 17 17 0 309.79 453.70 806.99 o 0 18 0 2697.35 3427.77 696.83 o 2 18 0 13837.18 11163.98 1975.20 o 4 18 0 0.21 -166.04 273.37 o 6 18 0 3822.72 4597.15 607.74 o 8 18 0 202.42 598.90 308.69 o 10 18 0 984.09 1520.95 362.09 o 12 18 0 4029.85 4418.40 1112.68 o 14 18 0 46.45 905.97 454.09 o 16 18 0 26.51 -117.97 436.93 o 1 19 0 60803.07 58311.23 2093.16 o 3 19 0 13939.22 14435.98 951.93 o 5 19 0 198.16 329.32 442.34 o 7 19 0 37.70 636.70 801.01 o 9 19 0 837.66 1671.49 396.92 o 11 19 0 5653.45 5570.57 771.04 o 13 19 0 34.90 601.84 461.89 o 15 19 0 61.71 978.40 474.30 o 0 20 0 14126.49 10975.01 1234.82 o 2 20 0 13157.91 12746.71 1073.92 o 4 20 0 8169.79 7817.51 750.93 o 6 20 0 6545.01 6960.25 701.14 o 8 20 0 69.64 698.18 326.13 o 10 20 0 2381.48 1399.37 472.77 o 12 20 0 176.05 306.03 426.83 o 14 20 0 491.49 422.02 441.83 o 16 20 0 1040.81 370.91 735.95 o 1 21 0 20938.72 21341.95 1150.30 o 3 21 0 18172.44 16237.53 1140.15 o 5 21 0 11452.37 11168.65 888.91 o 7 21 0 11607.21 11320.21 881.74 o 9 21 0 2698.19 3160.14 524.64 o 11 21 0 800.67 2217.35 587.06 o 13 21 0 1923.39 2622.36 586.96 o 15 21 0 28.73 418.54 449.66 o 0 22 0 6524.07 6240.69 947.89 o 2 22 0 22086.48 20022.60 1835.45 o 4 22 0 22870.57 19739.25 1160.78 o 6 22 0 472.75 757.81 379.97 o 8 22 0 131.86 -406.43 316.10 o 10 22 0 5938.39 5175.65 771.49 o 12 22 0 173.48 1255.84 489.26 o 14 22 0 2052.56 2979.01 860.79 o 1 23 0 8740.92 9152.17 818.42 o 3 23 0 1346.46 2475.69 486.59 o 5 23 0 905.99 881.95 396.28 o 7 23 0 2578.17 2145.95 465.29 o 9 23 0 125.14 461.36 354.94 o 11 23 0 3721.23 3402.87 622.02 o 13 23 0 177.54 928.21 968.38 o 0 24 0 1695.98 1424.39 640.47 o 2 24 0 2376.04 1600.43 465.70 o 4 24 0 1018.38 1219.99 383.81 o 6 24 0 1266.43 1801.89 749.15 o 8 24 0 2709.48 3428.87 529.84 o 10 24 0 984.65 1731.38 712.42 o 12 24 0 262.97 727.57 566.83 o 1 25 0 2885.35 2711.07 584.83 o 3 25 0 4361.89 2487.45 593.54 o 5 25 0 3892.91 4173.58 791.70 o 7 25 0 4911.76 4029.01 592.91 o 9 25 0 3038.06 1897.12 752.06 o 11 25 0 32.62 529.04 737.82 o 0 26 0 136.55 81.98 497.00 o 2 26 0 290.24 900.66 401.81 o 4 26 0 3012.94 3119.62 540.71 o 6 26 0 6763.40 7385.71 794.37 o 8 26 0 1468.17 2335.93 497.45 o 10 26 0 2564.32 3112.70 849.31 o 1 27 0 1334.25 1431.68 506.23 o 3 27 0 768.84 1244.79 448.80 o 5 27 0 2373.75 2192.55 519.56 o 7 27 0 7365.14 7092.30 730.62 o 9 27 0 755.11 2366.76 1365.47 o 0 28 0 3682.43 5251.82 973.51 o 2 28 0 14.07 624.78 492.80 o 4 28 0 4644.41 4778.32 801.40 o 6 28 0 33.33 -462.21 434.53 o 8 28 0 272.95 100.00 514.93 o 1 29 0 1753.89 2423.01 571.89 o 3 29 0 2565.61 785.30 1220.63 o 5 29 0 2873.99 2299.14 598.34 o 0 30 0 769.44 1460.26 896.65 o 2 30 0 1302.90 646.96 486.00 o -21 1 1 1703.51 2029.89 723.92 o -19 1 1 203.89 805.72 598.62 o -17 1 1 113.68 619.21 606.44 o -15 1 1 387.53 28.33 452.86 o -13 1 1 298.50 777.67 655.84 o -11 1 1 888.54 825.90 237.30 o -9 1 1 170.94 237.28 170.15 o -7 1 1 464.72 499.45 292.83 o -5 1 1 4176.31 3456.00 294.20 o -3 1 1 238.25 1185.22 128.14 o -1 1 1 42763.84 36270.83 850.54 o 1 1 1 176646.69 119386.08 3202.33 o 3 1 1 160055.39 140606.41 1785.26 o 5 1 1 22911.17 25305.70 562.34 o 7 1 1 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166197.63 165498.02 1756.55 o 4 4 1 565.84 978.22 207.41 o 6 4 1 6073.27 6748.14 370.10 o 8 4 1 354.22 519.68 173.71 o 10 4 1 5204.21 5630.38 482.00 o 12 4 1 819.46 803.32 327.83 o 14 4 1 12.73 262.12 390.27 o 16 4 1 21.72 549.90 542.73 o 18 4 1 375.46 168.26 612.76 o 20 4 1 398.01 1110.63 660.84 o -21 5 1 5.60 1346.50 1265.56 o -19 5 1 2967.67 2575.70 787.76 o -17 5 1 4425.18 5444.31 938.28 o -15 5 1 114.60 613.84 507.40 o -13 5 1 1115.35 1250.25 446.82 o -11 5 1 24478.69 22988.65 918.65 o -9 5 1 703.31 1160.73 306.81 o -7 5 1 1896.58 3343.70 409.04 o -5 5 1 4575.88 6129.69 462.94 o -3 5 1 40980.61 42690.43 663.36 o -1 5 1 1324.82 1449.49 194.74 o 1 5 1 35978.06 41005.00 725.27 o 3 5 1 3920.83 4042.23 320.16 o 5 5 1 38711.90 36313.46 779.38 o 7 5 1 15392.55 14689.50 731.90 o 9 5 1 411.89 727.35 231.82 o 11 5 1 4843.26 4916.15 373.29 o 13 5 1 473.76 1014.30 679.87 o 15 5 1 3278.80 3916.74 863.13 o 17 5 1 332.55 873.68 635.06 o 19 5 1 446.92 1839.23 743.99 o 21 5 1 623.23 -273.64 794.18 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1 20498.29 24097.11 615.63 o 1 7 1 5840.38 5019.24 363.99 o 3 7 1 1895.47 1718.29 276.56 o 5 7 1 11800.80 12603.11 546.00 o 7 7 1 28656.26 27564.26 762.49 o 9 7 1 29370.59 25955.39 970.09 o 11 7 1 3455.48 3745.82 342.74 o 13 7 1 193.27 144.63 336.67 o 15 7 1 188.77 1049.11 621.28 o 17 7 1 645.28 -70.58 522.94 o 19 7 1 860.84 2285.81 735.88 o -20 8 1 29.66 363.72 611.21 o -18 8 1 455.10 608.54 586.86 o -16 8 1 878.10 755.75 563.94 o -14 8 1 2498.58 2356.50 607.36 o -12 8 1 127.79 113.93 299.26 o -10 8 1 360.72 687.48 250.98 o -8 8 1 10219.31 10427.08 501.18 o -6 8 1 4505.73 5495.86 409.51 o -4 8 1 70911.51 70835.86 1039.55 o -2 8 1 5375.34 5465.41 348.04 o 0 8 1 40081.40 40910.87 859.50 o 2 8 1 3608.63 3557.37 352.46 o 4 8 1 24584.40 21634.24 805.07 o 6 8 1 9686.06 9003.71 532.87 o 8 8 1 2235.02 2366.15 330.90 o 10 8 1 3841.57 3986.36 385.35 o 12 8 1 3705.65 3556.30 540.86 o 14 8 1 4733.72 5113.53 1010.84 o 16 8 1 232.18 332.33 546.50 o 18 8 1 4.74 880.07 624.46 o 20 8 1 290.87 735.29 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