#------------------------------------------------------------------------------ #$Date: 2019-04-09 05:47:41 +0300 (Tue, 09 Apr 2019) $ #$Revision: 214561 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021562.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_2021562 _cell_angle_alpha 90.000 _cell_angle_beta 104.457 _cell_angle_gamma 90.000 _cell_length_a 15.7821 _cell_length_b 16.2877 _cell_length_c 19.1051 _exptl_crystal_F_000 2312.00 _reflns_d_resolution_high 0.8506 _cod_data_source_file sk37181sup2.hkl _cod_data_source_block 1 _shelx_title ' cubv.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 451.59 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 49019.62 46330.42 5717.99 o 6 0 0 117025.12 126136.27 10010.16 o 8 0 0 16106.95 17311.48 1392.71 o 10 0 0 361.11 525.81 32.71 o 12 0 0 604.55 600.51 63.33 o 14 0 0 10.60 4.57 19.13 o 16 0 0 1361.38 1522.28 353.82 o 1 1 0 1.21 2.07 2.09 o 2 1 0 485.93 366.01 24.11 o 3 1 0 89.73 77.82 18.34 o 4 1 0 4456.05 4337.47 178.35 o 5 1 0 126.79 107.08 16.10 o 6 1 0 2614.38 2620.84 156.60 o 7 1 0 529.03 730.22 69.34 o 8 1 0 1164.68 1023.54 58.84 o 9 1 0 433.52 338.09 17.92 o 10 1 0 3468.88 3682.32 105.44 o 11 1 0 62.51 43.31 13.73 o 12 1 0 25.03 28.06 11.88 o 13 1 0 490.15 475.57 27.25 o 14 1 0 564.21 600.67 31.52 o 15 1 0 1884.58 1902.97 105.93 o 16 1 0 880.99 885.44 60.14 o 17 1 0 110.14 81.16 36.20 o 0 2 0 1101.78 940.44 73.16 o 1 2 0 49370.27 42234.52 3350.45 o 2 2 0 870.43 664.19 43.15 o 3 2 0 203932.30 184953.53 25604.91 o 4 2 0 84.95 71.84 9.31 o 5 2 0 24.21 54.97 12.38 o 6 2 0 584.91 576.59 44.62 o 7 2 0 15226.68 15364.51 873.57 o 8 2 0 445.05 471.81 36.02 o 9 2 0 13498.71 12543.88 380.17 o 10 2 0 936.10 1008.86 37.25 o 11 2 0 1031.29 1101.96 40.49 o 12 2 0 180.63 150.13 14.85 o 13 2 0 223.78 224.21 21.04 o 14 2 0 140.25 173.84 18.36 o 15 2 0 2003.34 2111.04 98.00 o 16 2 0 136.59 164.88 27.83 o 17 2 0 25.90 57.95 25.40 o 1 3 0 1699.83 1845.07 67.37 o 2 3 0 14633.71 14666.95 610.86 o 3 3 0 29414.63 31995.15 1468.07 o 4 3 0 3965.03 4182.74 196.77 o 5 3 0 3143.71 3313.21 194.65 o 6 3 0 6493.75 7137.81 410.51 o 7 3 0 1461.16 1948.89 122.93 o 8 3 0 21.11 31.52 12.52 o 9 3 0 3812.88 3357.72 112.81 o 10 3 0 85.81 88.05 18.83 o 11 3 0 223.54 199.78 17.02 o 12 3 0 516.00 533.92 28.21 o 13 3 0 1684.38 1740.20 73.57 o 14 3 0 0.67 -11.94 13.55 o 15 3 0 1999.75 2142.18 97.54 o 16 3 0 354.58 361.00 35.73 o 17 3 0 625.05 644.17 41.82 o 0 4 0 8337.28 7853.04 313.56 o 1 4 0 17.69 17.78 3.28 o 2 4 0 47.63 51.16 5.60 o 3 4 0 196.14 254.26 16.73 o 4 4 0 23966.46 26956.33 1238.24 o 5 4 0 3103.00 3403.35 199.76 o 6 4 0 9500.05 10160.83 580.28 o 7 4 0 509.88 569.29 49.76 o 8 4 0 4908.16 4838.32 150.69 o 9 4 0 113.33 125.18 13.21 o 10 4 0 107.76 87.26 13.98 o 11 4 0 502.10 541.41 41.19 o 12 4 0 927.06 869.62 51.52 o 13 4 0 87.05 111.48 15.55 o 14 4 0 1.83 23.02 14.45 o 15 4 0 34.32 49.84 18.61 o 16 4 0 353.32 317.86 32.13 o 17 4 0 611.04 604.61 50.31 o 1 5 0 3051.09 2978.50 91.41 o 2 5 0 3168.33 3085.02 95.85 o 3 5 0 2835.86 3090.73 114.75 o 4 5 0 28579.72 32237.69 1279.75 o 5 5 0 13410.56 14754.97 837.71 o 6 5 0 9241.95 11062.10 632.23 o 7 5 0 411.88 454.10 26.75 o 8 5 0 3331.38 2950.82 88.64 o 9 5 0 2827.92 2710.69 86.85 o 10 5 0 4.79 15.61 10.77 o 11 5 0 187.71 179.28 25.62 o 12 5 0 2666.86 2926.25 112.08 o 13 5 0 357.92 395.88 25.06 o 14 5 0 1963.27 1962.47 104.04 o 15 5 0 731.41 855.09 47.09 o 16 5 0 1974.75 2070.32 108.62 o 17 5 0 73.48 83.20 20.44 o 0 6 0 1647.15 1733.88 84.40 o 1 6 0 4377.97 4570.41 164.20 o 2 6 0 243.22 323.69 15.25 o 3 6 0 51.27 147.86 11.72 o 4 6 0 460.12 534.53 25.37 o 5 6 0 454.43 498.65 31.65 o 6 6 0 148.33 138.62 15.48 o 7 6 0 1014.50 948.99 30.95 o 8 6 0 3.77 14.10 8.20 o 9 6 0 123.77 149.23 13.73 o 10 6 0 11.18 12.34 17.98 o 11 6 0 117.98 121.36 15.59 o 12 6 0 1078.46 1093.56 81.10 o 13 6 0 1462.52 1522.12 80.53 o 14 6 0 3370.29 3592.17 139.27 o 15 6 0 80.14 85.92 17.26 o 16 6 0 2.33 25.38 18.49 o 1 7 0 168.28 160.91 12.89 o 2 7 0 83.40 84.85 9.99 o 3 7 0 2501.33 2751.72 116.50 o 4 7 0 335.04 312.39 27.95 o 5 7 0 6923.49 6771.44 210.46 o 6 7 0 3328.41 3038.57 79.06 o 7 7 0 10849.12 11503.24 286.63 o 8 7 0 4241.89 4368.86 123.80 o 9 7 0 587.49 642.91 30.37 o 10 7 0 913.49 934.35 42.41 o 11 7 0 187.20 157.00 15.72 o 12 7 0 379.38 352.07 27.65 o 13 7 0 112.91 98.34 22.27 o 14 7 0 526.65 569.03 40.73 o 15 7 0 281.13 326.50 32.25 o 16 7 0 800.62 748.63 49.04 o 2 8 0 1120.50 1040.86 95.21 o 4 8 0 110.30 62.59 11.32 o 5 8 0 800.25 586.53 26.21 o 6 8 0 3246.60 2933.21 84.89 o 7 8 0 643.23 578.87 24.29 o 8 8 0 2497.18 2367.25 78.09 o 9 8 0 924.90 901.97 39.04 o 10 8 0 0.94 9.98 20.34 o 11 8 0 572.26 538.63 28.40 o 12 8 0 6.84 13.21 11.97 o 13 8 0 684.81 690.88 37.12 o 14 8 0 0.29 8.42 17.39 o 15 8 0 804.72 823.66 53.59 o 16 8 0 50.69 13.39 22.21 o 1 9 0 110.86 132.43 37.26 o 2 9 0 374.17 490.50 47.44 o 3 9 0 1.34 21.79 9.49 o 4 9 0 1886.56 1820.23 62.58 o 5 9 0 575.93 603.40 31.83 o 6 9 0 437.50 455.10 23.19 o 7 9 0 1037.96 1106.36 42.56 o 8 9 0 1146.53 1120.10 45.62 o 9 9 0 2225.53 2022.03 123.38 o 10 9 0 8386.47 5267.37 349.33 o 11 9 0 1221.87 1048.99 119.73 o 12 9 0 412.46 401.49 28.40 o 13 9 0 16.03 35.03 19.94 o 14 9 0 752.74 859.24 69.84 o 15 9 0 112.45 67.80 42.43 o 0 10 0 30295.56 28016.55 1142.16 o 1 10 0 9354.93 8831.35 322.19 o 2 10 0 3770.17 3752.17 133.15 o 3 10 0 1632.31 1411.48 59.38 o 4 10 0 3633.40 3733.70 140.79 o 5 10 0 315.18 275.14 21.23 o 6 10 0 9533.96 9200.04 290.23 o 7 10 0 7013.92 7250.28 226.52 o 8 10 0 11482.00 12092.31 490.74 o 9 10 0 9640.95 9078.62 647.35 o 10 10 0 7143.37 6538.30 340.56 o 11 10 0 1207.00 958.62 107.00 o 12 10 0 1007.78 956.92 53.17 o 13 10 0 28.39 25.65 21.15 o 14 10 0 378.79 397.27 42.65 o 15 10 0 267.01 329.08 47.60 o 1 11 0 59.16 90.90 21.36 o 2 11 0 111.51 776.14 281.48 o 3 11 0 777.82 808.86 40.42 o 4 11 0 0.07 12.58 10.82 o 5 11 0 896.02 962.12 46.09 o 6 11 0 0.02 1.33 10.14 o 7 11 0 378.62 352.69 26.08 o 8 11 0 144.41 144.47 19.10 o 9 11 0 1541.22 1485.49 101.54 o 10 11 0 51.81 40.97 35.56 o 11 11 0 439.97 470.76 34.31 o 12 11 0 21.73 61.60 17.57 o 13 11 0 1733.49 1784.80 149.67 o 14 11 0 1.90 15.59 40.33 o 0 12 0 8137.91 8026.12 472.38 o 1 12 0 6222.94 6160.38 259.68 o 3 12 0 11759.55 12581.67 446.62 o 4 12 0 2216.55 2213.83 93.45 o 5 12 0 2774.69 2918.07 129.75 o 6 12 0 1156.22 1085.57 63.79 o 7 12 0 2590.18 2642.40 140.49 o 8 12 0 891.48 855.46 79.73 o 9 12 0 7470.79 7027.61 479.42 o 10 12 0 3157.57 3103.29 184.59 o 11 12 0 2304.63 2331.11 106.48 o 12 12 0 3680.35 3516.63 243.71 o 13 12 0 2362.79 1975.08 184.20 o 14 12 0 183.84 51.74 302.18 o 1 13 0 281.66 313.46 40.87 o 2 13 0 1578.14 1612.56 81.01 o 3 13 0 3.07 -2.38 14.54 o 4 13 0 105.94 151.10 25.92 o 5 13 0 139.85 159.95 34.71 o 6 13 0 328.32 310.19 75.46 o 7 13 0 1219.05 1204.64 84.66 o 8 13 0 938.94 934.85 83.58 o 9 13 0 10.95 5.19 16.38 o 10 13 0 128.16 128.98 33.18 o 11 13 0 5.91 9.22 17.89 o 12 13 0 48.40 44.19 23.08 o 13 13 0 64.20 49.40 26.60 o 0 14 0 15575.77 17707.88 879.63 o 2 14 0 9377.83 10571.85 388.32 o 3 14 0 2846.75 3226.92 145.70 o 4 14 0 1775.43 1864.07 98.67 o 6 14 0 5495.40 5398.24 292.72 o 7 14 0 441.31 456.38 33.18 o 8 14 0 441.86 450.28 32.60 o 9 14 0 528.47 544.00 40.93 o 10 14 0 644.85 544.19 39.11 o 11 14 0 26.70 -1.36 41.52 o 12 14 0 51.07 83.99 28.60 o 1 15 0 8.91 -0.92 17.36 o 2 15 0 23.89 64.26 27.46 o 3 15 0 226.36 276.58 29.11 o 4 15 0 200.50 146.27 36.77 o 5 15 0 2147.37 1962.30 92.42 o 6 15 0 730.63 679.27 65.65 o 7 15 0 188.31 884.24 224.24 o 8 15 0 563.64 580.38 55.82 o 9 15 0 120.10 147.22 92.83 o 10 15 0 500.37 122.75 140.73 o 0 16 0 793.83 793.55 73.87 o 1 16 0 799.16 972.74 65.53 o 2 16 0 33.71 890.36 238.88 o 3 16 0 43.35 59.58 21.74 o 4 16 0 235.29 1216.78 382.90 o 5 16 0 1031.75 973.77 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734.14 48.08 o 15 2 1 30.58 43.31 15.34 o 16 2 1 19.75 49.81 24.58 o 17 2 1 5.74 -19.86 50.54 o -17 3 1 515.40 492.22 34.65 o -16 3 1 23.29 21.20 26.71 o -15 3 1 3906.61 4175.74 207.09 o -14 3 1 435.56 366.44 41.82 o -13 3 1 344.53 332.21 27.37 o -12 3 1 941.73 995.06 42.64 o -11 3 1 865.49 906.37 38.00 o -10 3 1 101.97 112.88 12.13 o -9 3 1 8001.29 7312.59 241.74 o -8 3 1 2638.32 2580.95 100.85 o -7 3 1 13645.70 14417.01 820.15 o -6 3 1 1774.41 1535.82 97.31 o -5 3 1 6608.60 8155.31 379.99 o -4 3 1 223.27 263.87 18.69 o -3 3 1 3074.18 3167.70 137.06 o -2 3 1 3955.92 4504.86 181.09 o -1 3 1 24282.33 26336.74 849.94 o 0 3 1 12350.10 13162.19 467.89 o 1 3 1 16607.44 17693.10 529.85 o 2 3 1 7286.48 7797.48 281.16 o 3 3 1 33166.36 34428.43 1222.99 o 4 3 1 29122.62 31725.03 1452.94 o 5 3 1 11906.21 12975.84 736.00 o 6 3 1 326.98 300.04 31.44 o 7 3 1 431.69 717.76 48.17 o 8 3 1 160.44 147.86 10.98 o 9 3 1 82.15 43.61 13.75 o 10 3 1 1750.07 1744.70 60.88 o 11 3 1 5873.97 6155.68 184.29 o 12 3 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