#------------------------------------------------------------------------------ #$Date: 2017-03-05 07:55:12 +0200 (Sun, 05 Mar 2017) $ #$Revision: 193923 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020729.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_2020729 _cell_angle_alpha 90.000 _cell_angle_beta 91.421 _cell_angle_gamma 90.000 _cell_length_a 10.9626 _cell_length_b 10.2601 _cell_length_c 8.7673 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file qs3058TDAENsup2.hkl _cod_data_source_block TDAEN _shelx_title ' TDAEN in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.82 _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 1 0 0 11.51 -0.08 0.05 o 2 0 0 4810.07 5236.41 23.00 o 3 0 0 8.94 6.77 0.45 o 4 0 0 8575.36 8072.02 45.94 o 5 0 0 79.42 78.31 1.64 o 6 0 0 1039.07 1073.78 9.19 o 7 0 0 7.01 5.51 0.80 o 8 0 0 1652.49 1611.07 12.60 o 9 0 0 120.42 115.00 2.68 o 10 0 0 117.88 129.92 3.79 o 11 0 0 26.00 22.89 2.32 o 12 0 0 140.78 127.32 5.49 o 13 0 0 92.54 102.93 5.55 o 1 1 0 149.49 138.54 1.73 o 2 1 0 1137.89 1193.07 4.09 o 3 1 0 53.69 54.72 0.64 o 4 1 0 3341.37 3599.68 15.52 o 5 1 0 154.13 153.48 1.60 o 6 1 0 437.69 498.74 3.52 o 7 1 0 0.37 -0.40 0.47 o 8 1 0 128.54 148.48 1.99 o 9 1 0 44.35 40.37 1.37 o 10 1 0 664.00 663.12 5.34 o 11 1 0 3.21 4.34 1.13 o 12 1 0 12.81 13.73 1.49 o 0 2 0 56.99 42.90 0.66 o 1 2 0 165.90 153.64 0.88 o 2 2 0 33.81 48.43 0.68 o 3 2 0 547.45 504.55 3.02 o 4 2 0 681.84 716.38 4.45 o 5 2 0 118.43 143.03 1.71 o 6 2 0 10.31 7.77 0.61 o 7 2 0 6.99 5.91 0.66 o 8 2 0 7.05 6.22 0.74 o 9 2 0 27.75 28.09 1.24 o 10 2 0 264.36 250.20 3.48 o 11 2 0 0.45 0.49 1.14 o 12 2 0 77.92 78.85 3.01 o 1 3 0 11200.65 11106.98 46.90 o 2 3 0 124.37 132.96 1.17 o 3 3 0 4497.01 4515.98 21.46 o 4 3 0 553.95 580.98 3.63 o 5 3 0 2179.38 2140.10 10.75 o 6 3 0 125.64 120.84 1.89 o 7 3 0 1663.43 1704.12 10.54 o 8 3 0 10.37 6.94 0.84 o 9 3 0 323.00 327.82 3.84 o 10 3 0 387.20 394.64 4.81 o 11 3 0 23.48 29.11 1.96 o 12 3 0 84.46 81.03 3.09 o 0 4 0 3824.96 3975.32 26.91 o 1 4 0 1.61 4.41 0.34 o 2 4 0 341.53 374.49 2.49 o 3 4 0 11.58 11.11 0.63 o 4 4 0 1.82 0.51 0.34 o 5 4 0 692.05 667.60 4.30 o 6 4 0 53.29 40.19 1.08 o 7 4 0 214.22 211.41 2.70 o 8 4 0 10.01 11.90 1.02 o 9 4 0 4.33 3.61 0.97 o 10 4 0 92.02 86.55 2.47 o 11 4 0 3.35 0.68 1.14 o 12 4 0 2.91 -0.02 1.29 o 1 5 0 3.82 1.29 0.25 o 2 5 0 420.54 428.31 3.00 o 3 5 0 49.45 52.05 1.22 o 4 5 0 103.42 83.52 1.31 o 5 5 0 613.38 609.51 4.06 o 6 5 0 235.71 228.35 2.49 o 7 5 0 92.97 85.84 1.97 o 8 5 0 10.24 8.30 1.06 o 9 5 0 353.68 339.43 5.19 o 10 5 0 70.69 60.18 2.26 o 11 5 0 158.01 158.46 3.59 o 0 6 0 0.08 -0.33 0.36 o 1 6 0 23.37 24.77 0.58 o 2 6 0 1423.12 1434.68 6.98 o 3 6 0 133.43 139.91 1.57 o 4 6 0 555.60 540.08 4.22 o 5 6 0 38.15 33.09 1.22 o 6 6 0 57.22 54.54 1.63 o 7 6 0 123.13 106.43 2.84 o 8 6 0 17.46 18.54 1.25 o 9 6 0 2.83 1.96 1.02 o 10 6 0 28.79 33.54 1.88 o 11 6 0 31.15 28.27 1.89 o 1 7 0 17.47 24.39 0.62 o 2 7 0 544.46 580.89 3.77 o 3 7 0 50.31 61.87 1.27 o 4 7 0 150.90 147.27 2.10 o 5 7 0 159.95 149.77 2.48 o 6 7 0 71.12 65.57 1.98 o 7 7 0 187.70 191.87 3.36 o 8 7 0 16.02 13.74 1.25 o 9 7 0 154.32 153.48 3.08 o 10 7 0 51.74 50.02 2.23 o 0 8 0 257.38 255.10 4.11 o 1 8 0 269.16 271.13 3.01 o 2 8 0 159.06 157.93 2.28 o 3 8 0 309.38 312.40 4.58 o 4 8 0 167.09 161.44 2.92 o 5 8 0 578.32 550.16 6.20 o 6 8 0 213.12 221.86 3.93 o 7 8 0 17.50 14.65 1.68 o 8 8 0 378.07 375.85 7.12 o 9 8 0 36.38 33.98 2.46 o 1 9 0 321.05 299.19 3.35 o 2 9 0 3.05 4.56 0.81 o 3 9 0 0.28 1.20 0.78 o 4 9 0 0.04 -0.15 0.65 o 5 9 0 28.41 28.36 1.65 o 6 9 0 2.87 4.28 1.23 o 7 9 0 32.99 31.65 3.03 o 8 9 0 6.94 5.37 1.44 o 0 10 0 1.55 0.92 0.95 o 1 10 0 172.80 157.17 2.43 o 2 10 0 22.19 19.96 1.23 o 3 10 0 0.10 -1.24 1.03 o 4 10 0 27.44 28.83 2.03 o 5 10 0 0.10 -1.14 1.20 o 6 10 0 99.12 104.11 5.44 o 7 10 0 4.07 5.06 3.05 o 1 11 0 173.30 198.88 3.90 o 2 11 0 20.08 17.33 1.70 o 3 11 0 36.47 42.74 2.54 o 4 11 0 20.33 19.25 1.76 o 5 11 0 162.87 169.81 4.60 o 0 12 0 56.52 52.25 6.96 o 1 12 0 2.88 6.29 1.56 o 2 12 0 72.77 66.54 2.82 o -12 1 1 36.67 44.04 2.34 o -11 1 1 205.22 202.63 3.34 o -10 1 1 16.94 15.43 1.38 o -9 1 1 309.18 287.68 2.88 o -8 1 1 0.18 0.13 0.54 o -7 1 1 22.78 15.63 0.66 o -6 1 1 47.28 46.30 0.94 o -5 1 1 943.88 934.64 4.88 o -4 1 1 2914.47 3068.17 15.69 o -3 1 1 153.94 166.42 1.26 o -2 1 1 13184.04 11924.24 43.22 o -1 1 1 176.72 159.98 0.96 o 0 1 1 505.20 581.90 2.41 o 1 1 1 160.66 151.74 0.86 o 2 1 1 9689.97 8718.45 34.18 o 3 1 1 0.62 0.25 0.28 o 4 1 1 195.07 200.78 3.03 o 5 1 1 534.64 532.30 3.74 o 6 1 1 1132.71 1166.46 6.91 o 7 1 1 85.04 100.81 1.71 o 8 1 1 737.63 737.75 5.40 o 9 1 1 224.06 213.13 3.00 o 10 1 1 14.24 14.49 1.14 o 11 1 1 8.58 7.34 1.22 o 12 1 1 346.49 353.38 6.61 o -12 2 1 1028.23 1034.98 10.05 o -11 2 1 21.43 19.38 1.66 o -10 2 1 809.46 793.93 7.22 o -9 2 1 0.82 0.63 0.70 o -8 2 1 1235.29 1185.27 7.70 o -7 2 1 2.84 2.07 0.55 o -6 2 1 193.66 248.03 2.30 o -5 2 1 143.99 160.99 1.53 o -4 2 1 288.13 273.18 1.91 o -3 2 1 2316.34 2292.51 10.68 o -2 2 1 0.14 -0.19 0.13 o -1 2 1 50.56 67.66 0.77 o 0 2 1 7935.17 7791.96 30.35 o 1 2 1 661.46 634.25 2.78 o 2 2 1 0.03 9.68 0.38 o 3 2 1 247.04 262.50 2.02 o 4 2 1 9.55 8.55 0.56 o 5 2 1 1133.31 1161.03 6.92 o 6 2 1 809.18 869.08 5.80 o 7 2 1 622.15 605.92 4.72 o 8 2 1 1039.08 998.96 6.95 o 9 2 1 6.98 5.17 0.86 o 10 2 1 29.81 30.65 1.41 o 11 2 1 152.25 162.81 3.22 o 12 2 1 25.64 30.51 2.28 o -12 3 1 113.04 115.43 3.40 o -11 3 1 32.92 34.31 2.05 o -10 3 1 89.03 83.06 2.56 o -9 3 1 258.07 268.93 3.40 o -8 3 1 0.07 -0.27 0.67 o -7 3 1 329.70 341.95 3.45 o -6 3 1 143.80 143.07 1.98 o -5 3 1 711.72 725.34 4.48 o -4 3 1 3113.24 3226.02 22.85 o -3 3 1 391.17 365.92 2.96 o -2 3 1 585.01 509.41 2.74 o -1 3 1 5213.48 5306.36 29.86 o 0 3 1 813.10 913.01 3.97 o 1 3 1 145.07 153.65 1.18 o 2 3 1 251.74 302.38 2.03 o 3 3 1 99.95 95.22 1.29 o 4 3 1 686.54 651.38 4.29 o 5 3 1 2.84 2.82 0.52 o 6 3 1 154.30 169.81 2.15 o 7 3 1 52.63 58.12 1.46 o 8 3 1 13.17 15.84 1.03 o 9 3 1 1.67 2.14 0.80 o 10 3 1 172.24 177.27 3.09 o 11 3 1 46.21 48.03 2.17 o 12 3 1 48.29 48.28 2.69 o -12 4 1 12.68 13.35 1.66 o -11 4 1 19.21 18.29 1.68 o -10 4 1 16.57 19.37 1.52 o -9 4 1 53.99 62.44 2.60 o -8 4 1 214.17 213.12 3.16 o -7 4 1 335.64 331.08 3.44 o -6 4 1 689.93 688.13 4.57 o -5 4 1 87.03 97.59 1.78 o -4 4 1 106.09 86.28 1.21 o -3 4 1 245.53 255.31 1.83 o -2 4 1 287.29 347.70 2.28 o -1 4 1 167.48 160.17 2.18 o 0 4 1 3220.24 3270.92 18.94 o 1 4 1 1508.60 1490.35 7.29 o 2 4 1 3008.74 3151.95 13.48 o 3 4 1 212.30 194.38 1.99 o 4 4 1 1128.49 1108.84 6.53 o 5 4 1 575.95 563.40 4.43 o 6 4 1 205.68 217.22 2.65 o 7 4 1 840.36 811.99 6.23 o 8 4 1 890.83 848.49 6.77 o 9 4 1 661.61 671.50 8.53 o 10 4 1 197.76 196.54 3.51 o 11 4 1 148.73 156.13 3.33 o 12 4 1 1.22 2.18 1.40 o -11 5 1 136.54 141.59 3.47 o -10 5 1 5.37 5.78 1.16 o -9 5 1 579.49 549.84 5.71 o -8 5 1 164.60 160.01 2.79 o -7 5 1 1.77 1.02 1.36 o -6 5 1 71.92 68.22 1.35 o -5 5 1 120.38 115.21 1.60 o -4 5 1 124.24 114.09 1.37 o -3 5 1 81.10 83.45 1.20 o -2 5 1 0.05 0.91 0.72 o -1 5 1 121.45 122.80 1.11 o 0 5 1 917.02 980.28 7.43 o 1 5 1 1406.43 1411.96 7.13 o 2 5 1 286.94 306.94 2.17 o 3 5 1 506.08 543.40 5.08 o 4 5 1 758.60 775.92 5.36 o 5 5 1 109.07 116.55 1.82 o 6 5 1 7.91 7.55 0.80 o 7 5 1 139.32 143.54 2.37 o 8 5 1 92.15 92.22 2.27 o 9 5 1 213.39 208.43 3.48 o 10 5 1 0.24 0.47 1.02 o 11 5 1 31.08 30.28 1.88 o -11 6 1 75.80 71.89 2.80 o -10 6 1 72.76 83.40 2.52 o -9 6 1 74.23 70.14 2.24 o -8 6 1 435.89 449.58 4.87 o -7 6 1 191.93 178.05 2.77 o -6 6 1 409.13 407.22 4.10 o -5 6 1 369.08 357.33 3.06 o -4 6 1 1627.16 1644.70 9.94 o -3 6 1 332.47 331.29 2.71 o -2 6 1 858.91 859.65 5.96 o -1 6 1 25.21 26.36 0.59 o 0 6 1 2444.54 2491.94 10.98 o 1 6 1 0.69 -0.22 0.29 o 2 6 1 77.21 76.10 1.10 o 3 6 1 1466.85 1480.19 8.01 o 4 6 1 34.88 36.14 1.13 o 5 6 1 28.50 29.59 1.24 o 6 6 1 20.43 23.52 1.39 o 7 6 1 85.32 80.43 3.00 o 8 6 1 3.65 3.15 0.97 o 9 6 1 2.68 2.55 1.25 o 10 6 1 3.59 3.06 1.13 o 11 6 1 230.54 229.46 4.11 o -10 7 1 1.70 0.93 1.10 o -9 7 1 0.38 0.20 0.96 o -8 7 1 12.59 11.61 1.16 o -7 7 1 344.91 323.64 3.85 o -6 7 1 4.59 4.62 0.86 o -5 7 1 140.76 127.45 2.30 o -4 7 1 142.83 157.63 1.74 o -3 7 1 700.71 672.08 5.81 o -2 7 1 9.48 9.66 0.68 o -1 7 1 358.10 364.14 2.57 o 0 7 1 243.36 233.64 1.82 o 1 7 1 2988.11 2980.81 13.21 o 2 7 1 438.53 418.34 3.08 o 3 7 1 365.07 364.85 3.24 o 4 7 1 107.26 106.98 2.06 o 5 7 1 198.26 215.16 3.09 o 6 7 1 153.96 145.45 2.85 o 7 7 1 432.65 469.49 5.50 o 8 7 1 74.09 66.66 2.38 o 9 7 1 178.19 179.69 3.68 o 10 7 1 369.34 376.45 5.85 o -9 8 1 0.21 -0.90 1.13 o -8 8 1 43.48 45.41 2.24 o -7 8 1 0.34 -1.23 0.89 o -6 8 1 58.71 61.11 1.89 o -5 8 1 165.79 171.75 2.74 o -4 8 1 136.99 134.14 2.09 o -3 8 1 0.41 -0.24 0.47 o -2 8 1 105.28 94.66 1.63 o -1 8 1 19.07 15.93 0.72 o 0 8 1 7.56 12.19 1.07 o 1 8 1 23.39 24.68 1.16 o 2 8 1 0.01 0.28 0.66 o 3 8 1 1.83 1.08 0.79 o 4 8 1 9.88 9.32 1.18 o 5 8 1 5.98 5.40 1.17 o 6 8 1 37.37 34.48 1.94 o 7 8 1 57.28 59.92 2.54 o 8 8 1 3.90 6.09 1.78 o 9 8 1 27.13 27.92 2.35 o -8 9 1 169.04 167.99 4.84 o -7 9 1 392.78 402.26 7.07 o -6 9 1 120.01 112.13 3.76 o -5 9 1 101.65 107.05 4.10 o -4 9 1 152.45 157.40 3.86 o -3 9 1 1171.54 1154.35 12.99 o -2 9 1 233.02 237.63 3.10 o -1 9 1 0.18 0.20 1.06 o 0 9 1 145.81 137.85 2.65 o 1 9 1 834.31 827.04 6.61 o 2 9 1 149.48 145.53 2.44 o 3 9 1 26.80 28.40 1.33 o 4 9 1 6.11 7.62 1.21 o 5 9 1 115.24 117.30 3.00 o 6 9 1 465.83 477.17 6.31 o 7 9 1 39.70 43.21 2.35 o 8 9 1 84.32 97.00 3.52 o -7 10 1 13.58 15.01 2.12 o -6 10 1 19.37 19.23 2.24 o -5 10 1 14.20 19.08 2.21 o -4 10 1 222.03 209.58 4.60 o -3 10 1 1.60 1.91 1.24 o -2 10 1 200.09 203.77 4.03 o -1 10 1 4.85 1.71 1.07 o 0 10 1 338.62 328.00 4.33 o 1 10 1 62.75 56.77 1.65 o 2 10 1 137.23 134.69 2.75 o 3 10 1 112.57 120.60 2.30 o 4 10 1 176.11 173.41 2.84 o 5 10 1 0.51 -0.44 1.03 o 6 10 1 181.83 187.05 3.99 o 7 10 1 111.11 117.37 4.11 o -5 11 1 1.14 -0.36 1.46 o -4 11 1 45.55 49.42 2.63 o -3 11 1 13.62 14.46 1.71 o -2 11 1 4.58 3.81 1.67 o -1 11 1 0.35 1.21 1.08 o 0 11 1 0.35 0.80 1.35 o 1 11 1 8.56 8.64 1.16 o 2 11 1 12.29 12.67 1.09 o 3 11 1 5.48 4.74 1.28 o 4 11 1 17.36 18.42 2.23 o 5 11 1 50.53 44.79 3.25 o -2 12 1 60.30 58.41 2.79 o -1 12 1 233.90 223.68 4.50 o 0 12 1 77.00 82.23 2.87 o 1 12 1 165.17 184.70 7.38 o -12 0 2 11.34 8.33 1.72 o -11 0 2 263.73 275.69 5.27 o -10 0 2 83.11 72.85 2.85 o -9 0 2 7.55 12.49 2.06 o -8 0 2 569.03 540.87 6.59 o -7 0 2 1153.37 1061.71 9.90 o -6 0 2 1775.88 1842.13 14.63 o -5 0 2 2195.91 2282.46 17.05 o -4 0 2 291.62 311.56 3.61 o -3 0 2 284.02 319.26 3.16 o -2 0 2 28.27 9.58 0.68 o -1 0 2 1750.08 1635.06 9.96 o 0 0 2 7741.52 7291.38 69.44 o 1 0 2 174.21 240.60 2.90 o 2 0 2 875.64 987.50 7.24 o 3 0 2 10302.80 10077.80 68.15 o 4 0 2 179.79 161.08 3.37 o 5 0 2 666.34 781.16 7.48 o 6 0 2 157.50 185.27 3.23 o 7 0 2 305.76 301.08 4.55 o 8 0 2 980.65 901.36 9.39 o 9 0 2 107.02 106.25 3.17 o 10 0 2 118.98 132.92 3.57 o 11 0 2 416.98 401.62 6.55 o 12 0 2 166.67 168.08 5.71 o -12 1 2 13.61 14.26 1.62 o -11 1 2 0.01 3.29 1.49 o -10 1 2 303.45 322.39 3.96 o -9 1 2 15.70 18.86 1.15 o -8 1 2 4.88 10.03 0.75 o -7 1 2 1521.90 1599.83 8.97 o -6 1 2 87.19 72.87 1.26 o -5 1 2 58.05 48.07 0.95 o -4 1 2 1784.07 1770.61 8.96 o -3 1 2 1098.26 1043.35 5.48 o -2 1 2 31.45 69.00 0.78 o -1 1 2 2827.98 2982.44 12.82 o 0 1 2 276.34 252.60 2.27 o 1 1 2 5750.17 5839.85 27.86 o 2 1 2 6.71 20.53 0.65 o 3 1 2 865.70 789.91 5.10 o 4 1 2 5845.57 5755.91 64.79 o 5 1 2 0.48 2.51 0.55 o 6 1 2 127.04 132.50 2.02 o 7 1 2 769.57 827.01 6.28 o 8 1 2 3.28 5.65 0.84 o 9 1 2 6.24 3.39 0.93 o 10 1 2 8.52 5.07 1.03 o 11 1 2 5.06 2.88 1.17 o 12 1 2 13.63 12.34 1.67 o -12 2 2 48.37 48.09 2.39 o -11 2 2 160.27 153.92 3.47 o -10 2 2 80.97 85.21 2.41 o -9 2 2 43.66 43.84 1.66 o -8 2 2 625.07 599.96 4.79 o -7 2 2 372.45 371.52 2.96 o -6 2 2 428.38 437.74 3.19 o -5 2 2 8.58 7.50 0.43 o -4 2 2 749.34 759.86 4.18 o -3 2 2 5561.26 5657.92 27.29 o -2 2 2 3069.69 3283.48 17.72 o -1 2 2 1928.24 2115.46 12.58 o 0 2 2 681.81 691.48 3.65 o 1 2 2 1691.10 1693.89 7.00 o 2 2 2 0.55 -0.34 0.34 o 3 2 2 1552.74 1579.40 9.02 o 4 2 2 1.32 0.95 0.44 o 5 2 2 929.21 907.04 6.21 o 6 2 2 13.95 16.16 0.91 o 7 2 2 946.35 910.57 6.75 o 8 2 2 0.15 0.58 0.73 o 9 2 2 0.19 -0.99 0.75 o 10 2 2 185.24 172.28 3.02 o 11 2 2 129.84 135.37 2.84 o 12 2 2 26.37 28.56 2.29 o -12 3 2 149.99 154.54 3.73 o -11 3 2 3.81 6.05 1.34 o -10 3 2 337.47 342.87 4.88 o -9 3 2 59.30 51.79 1.88 o -8 3 2 494.35 484.63 4.21 o -7 3 2 31.25 27.18 1.04 o -6 3 2 1080.03 1009.64 5.45 o -5 3 2 268.61 287.32 2.24 o -4 3 2 595.17 616.10 3.95 o -3 3 2 34.55 34.30 0.90 o -2 3 2 0.24 -0.09 0.29 o -1 3 2 1211.62 1233.04 6.49 o 0 3 2 67.41 47.62 1.16 o 1 3 2 1037.17 1085.56 5.37 o 2 3 2 1394.18 1358.96 7.33 o 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