#------------------------------------------------------------------------------ #$Date: 2019-06-28 07:20:03 +0300 (Fri, 28 Jun 2019) $ #$Revision: 216610 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021690.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_2021690 _cell_angle_alpha 90.000 _cell_angle_beta 90.485 _cell_angle_gamma 90.000 _cell_length_a 24.1578 _cell_length_b 16.1342 _cell_length_c 24.0155 _exptl_crystal_F_000 4484.00 _reflns_d_resolution_high 0.8370 _cod_data_source_file fn3312polymer1sup2.hkl _cod_data_source_block polymer1 _shelx_title ' 201901WX3 in C2/c No15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 964.65 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 37787.82 39219.34 667.52 o 4 0 0 210779.42 218117.80 2216.45 o 6 0 0 431727.81 444085.31 3866.61 o 8 0 0 226340.06 232960.41 2056.74 o 10 0 0 17117.00 18523.45 480.11 o 12 0 0 153804.78 166524.31 2533.95 o 14 0 0 1332.44 1573.51 304.38 o 16 0 0 121673.93 104707.43 10097.64 o 18 0 0 24267.74 25113.75 1953.64 o 20 0 0 79294.57 82840.32 1513.97 o 22 0 0 5338.14 5335.88 367.04 o 24 0 0 48741.02 50128.61 1383.43 o 26 0 0 484.91 328.38 103.32 o 28 0 0 4716.43 5273.12 364.57 o 3 1 0 12033.32 12054.65 189.31 o 5 1 0 3350.40 3156.67 140.97 o 7 1 0 4468.50 5386.22 221.64 o 9 1 0 20370.17 21994.94 426.56 o 11 1 0 1780.58 1719.27 137.72 o 13 1 0 9981.45 11281.03 456.91 o 15 1 0 1582.84 1514.75 216.89 o 17 1 0 3341.01 2373.84 468.24 o 19 1 0 4653.60 4918.50 209.02 o 21 1 0 179.64 248.63 76.46 o 23 1 0 721.81 514.05 114.97 o 25 1 0 102.11 30.01 76.57 o 27 1 0 246.58 184.98 82.80 o 0 2 0 28725.13 29056.03 1084.90 o 2 2 0 313761.19 318020.81 3357.85 o 4 2 0 4613.93 4968.08 189.76 o 6 2 0 80717.65 89523.30 1527.71 o 8 2 0 41154.96 40707.08 1028.54 o 10 2 0 149124.64 143415.58 2123.44 o 12 2 0 60988.01 61221.79 1789.19 o 14 2 0 56874.94 56837.12 1758.26 o 16 2 0 2575.66 2461.67 336.32 o 18 2 0 43077.82 42512.86 1519.82 o 20 2 0 12540.49 12320.93 361.82 o 22 2 0 50042.66 49894.89 946.78 o 24 2 0 1975.94 1853.10 188.87 o 26 2 0 11735.23 12948.54 495.98 o 28 2 0 2386.68 2509.06 244.71 o 1 3 0 18745.15 17252.08 1012.62 o 3 3 0 199.01 331.21 70.13 o 5 3 0 40064.48 39216.75 709.33 o 7 3 0 1274.82 944.59 140.89 o 9 3 0 2818.84 2544.12 221.33 o 11 3 0 4787.13 4291.60 458.72 o 13 3 0 933.14 1065.32 347.21 o 15 3 0 2149.78 2644.43 623.74 o 17 3 0 655.22 839.95 278.35 o 19 3 0 255.71 299.25 74.77 o 21 3 0 22.02 -65.61 65.61 o 23 3 0 245.13 229.16 66.34 o 25 3 0 5822.60 6150.52 322.45 o 27 3 0 43.23 142.88 101.37 o 0 4 0 140065.55 136423.14 3241.06 o 2 4 0 1632.72 1164.01 378.86 o 4 4 0 33968.32 37369.93 729.98 o 6 4 0 3252.35 3358.44 239.04 o 8 4 0 115916.05 113710.85 2064.19 o 10 4 0 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30481.80 2193.02 o 16 6 0 15312.49 14231.39 835.74 o 18 6 0 3763.85 3768.88 238.80 o 20 6 0 2081.76 2005.60 202.66 o 22 6 0 13346.60 11611.48 462.16 o 24 6 0 741.37 821.68 122.81 o 26 6 0 5982.79 6527.36 402.76 o 1 7 0 3691.88 5220.23 509.34 o 3 7 0 1731.48 2123.59 290.77 o 5 7 0 58828.71 65672.53 4604.20 o 7 7 0 2238.78 2552.62 454.71 o 9 7 0 185.03 -167.36 167.36 o 11 7 0 4320.42 3794.53 434.07 o 13 7 0 3342.14 2800.97 710.38 o 17 7 0 300.04 486.25 204.43 o 19 7 0 147.97 164.58 87.81 o 21 7 0 39.26 82.27 124.74 o 23 7 0 207.59 -50.77 78.26 o 25 7 0 1264.30 1252.94 150.07 o 0 8 0 8067.83 9949.59 1044.21 o 2 8 0 8168.25 8493.02 678.24 o 4 8 0 1113.91 1342.44 342.77 o 6 8 0 742.55 496.14 235.14 o 8 8 0 12710.21 15157.88 846.03 o 10 8 0 11088.67 8959.62 689.90 o 12 8 0 9791.77 8828.44 981.34 o 16 8 0 6002.31 5281.69 396.37 o 18 8 0 7735.73 7768.65 437.69 o 20 8 0 1071.41 928.19 132.69 o 22 8 0 3873.47 3412.41 237.89 o 24 8 0 1405.16 1177.80 175.66 o 26 8 0 2343.50 2210.06 278.03 o 1 9 0 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247.75 o 13 11 0 982.29 1038.47 210.90 o 15 11 0 596.38 451.76 102.56 o 17 11 0 21.71 -20.41 76.46 o 19 11 0 1075.82 1108.66 204.20 o 21 11 0 99.58 1.77 60.18 o 23 11 0 50.64 22.24 54.72 o 0 12 0 21450.89 23650.05 1991.97 o 2 12 0 15114.82 16064.95 1677.40 o 4 12 0 2717.35 2975.49 427.15 o 6 12 0 39838.09 37869.31 874.94 o 8 12 0 6536.09 5730.56 438.95 o 10 12 0 60003.56 63723.44 1431.72 o 12 12 0 26210.47 27075.80 939.34 o 14 12 0 18907.74 20022.37 1158.20 o 16 12 0 129.53 37.95 142.16 o 18 12 0 10755.93 11279.48 473.28 o 20 12 0 2668.40 2864.81 261.37 o 22 12 0 4617.62 4619.86 277.11 o 1 13 0 59.53 52.53 92.00 o 3 13 0 30.31 120.30 116.06 o 5 13 0 3841.51 3906.56 354.49 o 7 13 0 0.22 113.46 114.46 o 9 13 0 2350.12 1875.23 251.75 o 11 13 0 3570.01 3391.15 345.31 o 13 13 0 436.38 465.12 134.31 o 15 13 0 86.14 165.66 116.78 o 17 13 0 77.68 93.14 94.65 o 19 13 0 292.84 236.37 93.44 o 21 13 0 74.15 235.38 247.65 o 0 14 0 56458.02 53522.66 1813.27 o 2 14 0 9645.49 9322.45 433.31 o 4 14 0 20206.54 20600.57 800.38 o 6 14 0 96.61 90.79 123.81 o 8 14 0 26633.71 26374.66 918.21 o 10 14 0 3861.62 3354.49 333.05 o 12 14 0 29660.31 31616.82 974.57 o 14 14 0 3132.29 2867.74 506.45 o 16 14 0 13745.15 14823.46 495.95 o 18 14 0 1417.48 1368.51 140.74 o 1 15 0 199.80 289.54 76.69 o 3 15 0 567.54 535.81 117.59 o 5 15 0 1335.12 1477.35 222.85 o 7 15 0 9.76 23.59 121.27 o 9 15 0 95.26 -91.72 119.22 o 11 15 0 468.92 326.41 125.07 o 13 15 0 21.27 94.02 97.84 o 15 15 0 372.84 300.49 112.51 o 17 15 0 3.11 53.15 66.08 o 2 16 0 13946.42 14826.07 513.06 o 4 16 0 1379.60 1626.27 223.71 o 6 16 0 24206.87 25347.41 842.86 o 8 16 0 1407.66 1404.36 205.79 o 10 16 0 18775.94 19638.78 831.00 o 12 16 0 4857.29 5205.54 415.88 o 14 16 0 10563.00 11134.32 682.65 o 16 16 0 11.71 75.72 71.31 o 1 17 0 84.95 172.04 117.15 o 3 17 0 41.46 74.27 123.07 o 5 17 0 2.29 -92.84 92.84 o 7 17 0 14.14 -71.99 81.76 o 9 17 0 95.59 125.89 97.38 o 11 17 0 9.83 57.33 109.31 o 13 17 0 1.10 -25.41 101.57 o 0 18 0 19047.59 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