#------------------------------------------------------------------------------ #$Date: 2019-06-28 07:20:03 +0300 (Fri, 28 Jun 2019) $ #$Revision: 216610 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021691.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_2021691 _cell_angle_alpha 90.000 _cell_angle_beta 90.502 _cell_angle_gamma 90.000 _cell_length_a 23.8845 _cell_length_b 16.2220 _cell_length_c 23.6679 _exptl_crystal_F_000 4268.00 _reflns_d_resolution_high 0.8370 _cod_data_source_file fn3312polymer2sup3.hkl _cod_data_source_block polymer2 _shelx_title ' a in C2/c No15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 741.68 _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 4 0 0 68002.70 75329.07 547.98 o 6 0 0 550088.81 561010.88 1827.64 o 8 0 0 88958.22 91922.34 857.88 o 10 0 0 30817.21 36283.23 566.46 o 12 0 0 53921.93 54543.53 617.95 o 14 0 0 2032.54 1847.74 130.18 o 16 0 0 42021.14 38112.55 767.49 o 18 0 0 10927.96 10805.71 772.01 o 20 0 0 20775.60 20820.36 650.69 o 22 0 0 2.10 2.68 40.34 o 24 0 0 15397.30 15645.10 376.69 o 26 0 0 594.27 702.62 76.35 o 28 0 0 99.01 66.40 25.44 o 3 1 0 12549.08 12590.99 289.50 o 5 1 0 969.54 933.12 48.47 o 7 1 0 4902.85 4951.69 145.37 o 9 1 0 21968.21 22508.93 217.59 o 11 1 0 676.66 719.82 50.34 o 13 1 0 6105.85 6452.34 153.29 o 15 1 0 4503.67 4569.71 162.29 o 17 1 0 4465.68 4059.26 227.52 o 19 1 0 3211.37 3066.46 135.36 o 21 1 0 1533.41 1505.97 85.97 o 23 1 0 295.28 304.98 41.52 o 25 1 0 1.74 41.08 23.29 o 27 1 0 263.57 314.10 58.03 o 0 2 0 41157.98 54059.59 605.08 o 2 2 0 167586.31 192330.81 1755.02 o 4 2 0 1230.83 1428.11 47.14 o 6 2 0 17895.38 20489.53 408.37 o 8 2 0 18157.09 17649.59 220.78 o 10 2 0 30028.26 29185.57 325.07 o 12 2 0 22080.04 20872.97 361.99 o 14 2 0 15467.56 16075.28 317.15 o 16 2 0 205.66 185.06 42.49 o 18 2 0 7374.06 8045.99 245.94 o 20 2 0 12780.58 12724.63 279.61 o 22 2 0 22574.33 22761.88 327.58 o 24 2 0 2019.96 2076.65 96.40 o 26 2 0 783.38 917.36 67.96 o 28 2 0 1411.51 1470.80 127.22 o 1 3 0 13361.75 12872.52 659.38 o 3 3 0 597.50 568.46 84.40 o 5 3 0 51989.70 47092.25 583.29 o 7 3 0 87.40 76.01 12.55 o 9 3 0 2541.50 2600.32 83.94 o 11 3 0 10544.15 9774.20 209.99 o 13 3 0 2820.80 3075.03 149.91 o 15 3 0 569.55 688.88 86.76 o 17 3 0 1774.46 1580.50 193.39 o 19 3 0 711.24 758.44 81.38 o 21 3 0 165.47 191.53 53.51 o 23 3 0 169.71 239.12 43.91 o 25 3 0 4861.37 5306.09 213.47 o 27 3 0 231.57 329.53 69.51 o 0 4 0 71404.24 96634.55 1166.09 o 2 4 0 203.32 239.52 36.74 o 4 4 0 3633.08 3383.39 112.15 o 6 4 0 134.56 291.51 46.34 o 8 4 0 50032.57 52220.04 628.06 o 10 4 0 2640.06 3353.77 112.75 o 12 4 0 29603.35 29098.30 446.78 o 14 4 0 1700.69 1414.12 108.79 o 16 4 0 46620.68 41776.14 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2117.45 170.66 o 1 7 0 2551.72 3444.33 223.74 o 3 7 0 1156.60 1022.11 170.66 o 5 7 0 60226.75 62843.08 1048.28 o 7 7 0 41.41 16.12 26.36 o 9 7 0 1506.96 1571.24 115.40 o 11 7 0 2522.10 2583.90 160.93 o 13 7 0 528.33 650.96 103.68 o 15 7 0 2500.34 1927.82 243.58 o 17 7 0 280.19 291.06 73.85 o 19 7 0 104.18 83.16 46.54 o 21 7 0 517.21 484.04 67.18 o 23 7 0 29.19 29.21 44.99 o 25 7 0 1258.67 1284.97 90.66 o 0 8 0 611.24 1086.03 196.11 o 2 8 0 816.13 960.02 127.95 o 4 8 0 595.38 945.78 195.49 o 6 8 0 2722.84 2695.22 330.15 o 8 8 0 20617.54 25657.71 700.37 o 10 8 0 94.97 79.37 94.02 o 12 8 0 2741.27 2531.78 249.13 o 14 8 0 141.77 76.33 40.96 o 16 8 0 7790.56 7268.97 358.08 o 18 8 0 274.64 331.40 81.92 o 20 8 0 1990.69 2137.31 196.11 o 22 8 0 205.32 189.86 33.78 o 24 8 0 440.03 409.67 54.16 o 1 9 0 676.11 685.59 113.23 o 3 9 0 303.60 534.33 164.46 o 5 9 0 3367.64 2697.70 345.05 o 7 9 0 733.06 987.98 211.00 o 9 9 0 138.81 200.45 102.40 o 11 9 0 473.06 473.32 118.82 o 13 9 0 875.23 827.87 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386.19 42.25 o 6 2 27 189.84 199.83 29.12 o -7 3 27 387.61 555.43 80.68 o -5 3 27 58.88 84.40 39.72 o -3 3 27 66.68 111.71 40.96 o -1 3 27 165.52 62.06 37.86 o 1 3 27 1129.42 1167.33 130.32 o 3 3 27 314.69 343.01 39.10 o 5 3 27 64.88 35.27 23.27 o -6 4 27 3633.99 3714.82 114.03 o -4 4 27 358.14 347.53 67.02 o -2 4 27 1054.53 903.58 110.47 o 0 4 27 67.88 121.64 50.89 o 2 4 27 245.80 193.57 35.56 o 4 4 27 110.21 124.72 30.63 o -3 5 27 2.12 16.76 24.82 o -1 5 27 3.17 1.27 24.33 o 1 5 27 1904.13 1991.46 129.70 o 3 5 27 104.79 167.57 33.27 o -4 0 28 5096.84 5028.02 207.28 o -2 0 28 762.92 889.31 98.67 o 0 0 28 312.17 369.87 42.58 o 2 0 28 469.39 504.70 49.77 o -3 1 28 82.37 58.96 34.13 o -1 1 28 1851.05 2122.42 155.77 o 1 1 28 31.48 54.13 17.37 o 3 1 28 11.70 43.12 19.53 o -2 2 28 5024.47 5330.87 244.51 o 0 2 28 644.03 747.81 93.09 o 2 2 28 2248.71 2205.15 102.58 o