#------------------------------------------------------------------------------ #$Date: 2018-06-18 18:53:46 +0300 (Mon, 18 Jun 2018) $ #$Revision: 208483 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/11/2021166.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_2021166 _cell_angle_alpha 90.000 _cell_angle_beta 92.888 _cell_angle_gamma 90.000 _cell_length_a 11.7028 _cell_length_b 22.0370 _cell_length_c 7.4073 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file sk36936esup4.hkl _cod_data_source_block 6e _shelx_title ' tp4cl_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.82 _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 2 0 0 484.16 425.92 9.82 o 3 0 0 36571.31 37267.52 436.88 o 4 0 0 33086.01 34227.50 341.52 o 5 0 0 12967.76 12514.73 132.68 o 6 0 0 16810.28 17138.39 159.85 o 7 0 0 833.16 814.39 18.21 o 8 0 0 848.69 830.79 19.98 o 9 0 0 12896.58 13088.85 125.03 o 10 0 0 2335.72 2297.71 36.96 o 11 0 0 144.46 157.20 16.09 o 12 0 0 1049.42 1019.21 42.83 o 13 0 0 1019.72 989.25 52.84 o 14 0 0 884.74 1030.34 51.63 o 15 0 0 139.45 108.57 52.52 o 2 1 0 16572.71 16677.87 126.04 o 3 1 0 25655.48 25666.54 208.82 o 4 1 0 88.63 71.92 4.54 o 5 1 0 4765.49 4667.75 38.40 o 6 1 0 20688.53 20984.60 140.72 o 7 1 0 16857.73 16673.50 114.67 o 8 1 0 7757.33 7999.01 57.00 o 9 1 0 1963.65 1965.34 22.50 o 10 1 0 2406.21 2376.94 28.89 o 11 1 0 5310.24 5369.75 46.27 o 12 1 0 4890.46 4975.13 51.21 o 13 1 0 1355.96 1387.88 38.11 o 14 1 0 109.58 114.98 26.47 o 15 1 0 1108.77 1123.75 56.90 o 2 2 0 5539.24 5533.30 41.31 o 3 2 0 126.88 125.84 6.10 o 4 2 0 9430.14 9176.96 71.99 o 5 2 0 9154.12 9228.07 67.83 o 6 2 0 3560.19 3493.31 31.41 o 7 2 0 114.25 111.22 6.82 o 8 2 0 1271.95 1237.55 16.76 o 9 2 0 3020.36 3010.52 28.79 o 10 2 0 2730.83 2642.51 28.36 o 11 2 0 39.48 15.89 10.85 o 12 2 0 636.34 640.06 21.14 o 13 2 0 944.38 1012.36 30.01 o 14 2 0 1420.82 1467.48 50.51 o 15 2 0 56.17 21.59 33.87 o 1 3 0 509.81 506.60 6.14 o 2 3 0 6354.12 6160.08 47.32 o 3 3 0 4998.48 4813.70 37.46 o 4 3 0 39.72 42.27 3.82 o 5 3 0 122.28 125.28 5.46 o 6 3 0 2564.75 2478.92 24.80 o 7 3 0 2733.92 2695.42 27.05 o 8 3 0 5.72 6.72 6.99 o 9 3 0 619.58 602.18 15.24 o 10 3 0 17.22 17.91 9.36 o 11 3 0 1620.04 1568.55 26.90 o 12 3 0 911.24 923.20 33.62 o 13 3 0 5.21 -17.85 16.78 o 14 3 0 0.10 -4.72 24.44 o 15 3 0 447.93 525.63 41.07 o 0 4 0 8546.22 9084.42 114.30 o 1 4 0 10672.43 11285.65 88.97 o 2 4 0 702.90 697.97 8.58 o 3 4 0 3845.70 3744.37 29.80 o 4 4 0 960.32 939.64 12.05 o 5 4 0 845.45 779.72 12.54 o 6 4 0 81.37 108.31 6.31 o 7 4 0 1.82 -9.30 5.70 o 8 4 0 803.00 782.18 16.26 o 9 4 0 2071.16 2010.02 24.34 o 10 4 0 637.76 653.61 16.33 o 11 4 0 87.25 88.06 12.22 o 12 4 0 16.92 36.11 15.22 o 13 4 0 98.05 92.96 19.14 o 14 4 0 67.47 82.85 23.78 o 15 4 0 302.73 376.70 39.12 o 1 5 0 1751.06 1902.80 17.07 o 2 5 0 92.29 93.31 4.24 o 3 5 0 8970.28 9701.82 69.82 o 4 5 0 1158.75 1138.10 13.59 o 5 5 0 5556.89 5678.52 48.63 o 6 5 0 279.98 234.63 7.67 o 7 5 0 435.30 358.01 10.49 o 8 5 0 2.57 10.36 6.71 o 9 5 0 1565.30 1532.74 21.47 o 10 5 0 388.45 371.15 13.01 o 11 5 0 726.31 684.66 19.79 o 12 5 0 0.76 1.64 14.90 o 13 5 0 763.63 781.05 31.85 o 14 5 0 243.21 249.29 32.79 o 0 6 0 39276.99 40447.18 767.66 o 1 6 0 15797.02 15777.28 150.79 o 2 6 0 358.33 375.81 6.48 o 3 6 0 3296.99 3257.49 26.15 o 4 6 0 6045.50 6184.94 55.28 o 5 6 0 663.37 468.97 10.36 o 6 6 0 5648.16 5786.87 45.29 o 7 6 0 407.39 475.65 12.30 o 8 6 0 141.70 144.61 8.44 o 9 6 0 216.08 237.44 10.30 o 10 6 0 1122.44 1180.74 23.76 o 11 6 0 327.38 339.04 16.96 o 12 6 0 705.72 722.82 22.27 o 13 6 0 61.33 78.87 18.67 o 14 6 0 49.49 98.95 25.34 o 1 7 0 2132.41 1977.83 16.81 o 2 7 0 11903.85 12023.45 87.39 o 3 7 0 17994.42 19497.44 144.95 o 4 7 0 814.68 931.43 11.31 o 5 7 0 2120.70 2081.34 19.94 o 6 7 0 10952.71 11277.65 78.28 o 7 7 0 11859.74 12350.98 88.66 o 8 7 0 2066.33 1975.38 22.83 o 9 7 0 39.22 34.34 8.43 o 10 7 0 564.60 608.19 17.71 o 11 7 0 7380.81 7382.51 69.04 o 12 7 0 2558.09 2670.70 40.55 o 13 7 0 59.81 82.96 18.37 o 14 7 0 3.06 -48.12 24.84 o 0 8 0 10698.15 11096.83 107.52 o 1 8 0 19250.37 19955.56 145.71 o 2 8 0 675.39 684.55 9.67 o 3 8 0 1578.76 1506.46 15.78 o 4 8 0 18641.18 18892.97 119.71 o 5 8 0 12456.89 12461.47 82.37 o 6 8 0 1714.17 1723.70 19.80 o 7 8 0 659.43 692.21 14.33 o 8 8 0 5261.05 5284.59 47.21 o 9 8 0 5843.30 5907.12 50.84 o 10 8 0 6211.75 6223.91 53.91 o 11 8 0 547.10 594.62 21.95 o 12 8 0 1265.65 1285.33 30.85 o 13 8 0 3851.28 3906.54 52.13 o 14 8 0 2304.14 2467.43 58.72 o 1 9 0 7443.75 7377.28 55.65 o 2 9 0 9568.05 9287.16 69.98 o 3 9 0 18713.01 19369.71 139.39 o 4 9 0 5772.63 5829.71 49.15 o 5 9 0 225.35 218.91 6.68 o 6 9 0 7661.96 7610.83 57.05 o 7 9 0 11101.34 11009.97 76.63 o 8 9 0 2523.97 2594.90 27.04 o 9 9 0 112.23 106.35 10.78 o 10 9 0 198.52 190.90 12.37 o 11 9 0 3041.60 3142.02 40.71 o 12 9 0 2538.61 2641.64 41.19 o 13 9 0 489.37 521.65 24.15 o 14 9 0 410.79 433.09 31.87 o 0 10 0 11815.04 12035.92 124.43 o 1 10 0 3256.07 3206.29 28.28 o 2 10 0 478.12 501.49 8.46 o 3 10 0 3780.21 3362.70 32.46 o 4 10 0 6001.35 5586.29 45.26 o 5 10 0 13155.08 14132.19 96.87 o 6 10 0 301.57 288.45 8.46 o 7 10 0 850.52 845.88 14.88 o 8 10 0 6989.11 7150.83 55.18 o 9 10 0 10488.74 10715.02 80.50 o 10 10 0 1775.66 1789.77 28.70 o 11 10 0 32.58 13.15 13.72 o 12 10 0 1.96 16.71 18.82 o 13 10 0 1563.52 1566.42 46.36 o 14 10 0 2073.25 2195.24 60.67 o 1 11 0 5194.35 5399.25 41.98 o 2 11 0 24711.71 25779.34 184.11 o 3 11 0 15950.82 16236.23 137.80 o 4 11 0 2613.30 2454.89 24.72 o 5 11 0 87.46 104.27 6.55 o 6 11 0 3204.98 3168.64 28.38 o 7 11 0 2298.27 2306.63 23.80 o 8 11 0 1485.26 1461.87 22.20 o 9 11 0 1513.11 1547.58 23.58 o 10 11 0 278.43 300.81 15.62 o 11 11 0 52.99 47.31 13.94 o 12 11 0 1138.36 1150.94 32.17 o 13 11 0 90.00 88.17 23.88 o 14 11 0 490.99 518.58 32.81 o 0 12 0 2454.12 2561.59 34.37 o 1 12 0 938.17 1026.49 12.49 o 2 12 0 4.83 6.34 3.99 o 3 12 0 1113.12 1193.29 16.66 o 4 12 0 2194.71 2229.66 26.50 o 5 12 0 3307.53 3246.76 31.85 o 6 12 0 497.98 484.19 12.84 o 7 12 0 1680.43 1702.85 20.11 o 8 12 0 4.50 9.63 7.93 o 9 12 0 4510.36 4548.03 41.50 o 10 12 0 1465.15 1477.55 30.70 o 11 12 0 285.66 304.89 17.72 o 12 12 0 29.26 48.52 17.68 o 13 12 0 346.51 381.98 27.52 o 1 13 0 168.18 168.19 5.76 o 2 13 0 4029.83 4271.06 36.60 o 3 13 0 2.27 -0.76 4.78 o 4 13 0 107.65 65.01 6.93 o 5 13 0 1.26 5.18 6.11 o 6 13 0 192.91 180.66 7.85 o 7 13 0 296.48 310.17 11.08 o 8 13 0 90.05 110.44 9.03 o 9 13 0 460.06 457.36 17.22 o 10 13 0 242.68 247.88 16.64 o 11 13 0 63.69 71.38 15.33 o 12 13 0 95.05 97.64 19.11 o 13 13 0 2.75 16.98 23.58 o 0 14 0 407.05 444.38 14.10 o 1 14 0 319.88 300.48 7.83 o 2 14 0 797.54 779.10 13.60 o 3 14 0 330.75 319.89 9.82 o 4 14 0 193.83 198.47 9.74 o 5 14 0 383.43 409.70 12.25 o 6 14 0 11.62 6.88 7.54 o 7 14 0 514.18 532.62 13.47 o 8 14 0 33.32 35.22 8.85 o 9 14 0 287.40 314.22 14.08 o 10 14 0 53.10 53.19 13.47 o 11 14 0 2.67 -0.62 15.50 o 12 14 0 40.22 40.40 20.43 o 13 14 0 295.99 239.27 28.32 o 1 15 0 1690.34 1726.62 18.27 o 2 15 0 4922.69 4878.06 44.22 o 3 15 0 2003.60 1946.51 23.58 o 4 15 0 486.78 482.89 16.25 o 5 15 0 32.32 21.80 6.67 o 6 15 0 490.04 515.77 15.20 o 7 15 0 239.74 264.90 11.69 o 8 15 0 247.69 277.29 13.46 o 9 15 0 52.57 50.86 14.84 o 10 15 0 349.69 352.11 19.11 o 11 15 0 61.78 58.02 16.44 o 12 15 0 1.24 -14.25 22.53 o 0 16 0 1682.38 1633.11 27.91 o 1 16 0 1526.60 1494.90 17.03 o 2 16 0 706.05 694.91 13.45 o 3 16 0 1777.65 1713.81 22.06 o 4 16 0 4031.16 3840.41 44.48 o 5 16 0 1626.95 1632.58 27.57 o 6 16 0 1.52 10.87 12.85 o 7 16 0 2144.61 2010.87 28.55 o 8 16 0 2364.43 2342.00 35.04 o 9 16 0 3126.10 3191.84 49.22 o 10 16 0 1083.26 1117.01 33.17 o 11 16 0 3.07 16.95 19.21 o 12 16 0 419.56 472.94 30.83 o 1 17 0 911.94 812.72 15.36 o 2 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627.33 621.43 32.04 o 2 28 0 84.90 123.91 22.25 o 3 28 0 155.58 156.93 24.72 o -15 1 1 757.84 756.29 49.82 o -14 1 1 1192.26 1247.05 43.11 o -13 1 1 536.47 503.48 19.28 o -12 1 1 62.05 58.57 12.62 o -11 1 1 2647.87 2643.17 31.10 o -10 1 1 802.23 796.55 16.98 o -9 1 1 931.07 896.45 18.52 o -8 1 1 331.74 338.02 10.09 o -7 1 1 27.01 42.50 5.34 o -6 1 1 1494.42 1312.75 15.39 o -5 1 1 1986.81 2001.77 19.02 o -4 1 1 2622.84 2834.75 22.44 o -3 1 1 1370.25 1376.00 14.55 o -2 1 1 19957.42 21057.84 143.52 o -1 1 1 1199.83 1119.69 14.64 o 0 1 1 1166.30 1038.10 32.74 o 1 1 1 1404.26 1261.63 11.63 o 2 1 1 53.24 40.90 3.05 o 3 1 1 10840.67 10326.08 74.70 o 4 1 1 6522.41 6298.07 46.66 o 5 1 1 1136.95 1060.01 14.61 o 6 1 1 3453.39 3476.09 33.56 o 7 1 1 1924.76 1832.84 23.16 o 8 1 1 16.60 12.48 7.80 o 9 1 1 1935.62 1841.28 26.49 o 10 1 1 8.65 -6.89 10.00 o 11 1 1 1.34 13.43 11.62 o 12 1 1 21.27 22.80 16.22 o 13 1 1 370.11 335.43 23.67 o 14 1 1 1.06 -27.61 28.10 o 15 1 1 131.76 178.53 46.43 o -15 2 1 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