#------------------------------------------------------------------------------ #$Date: 2018-01-26 11:06:27 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205736 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/87/1548791.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_1548791 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.4521 _cell_length_b 7.1810 _cell_length_c 34.2037 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8004 _cod_data_source_file hb4185Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 71309.04 71185.56 424.91 o 4 0 0 135459.95 133811.05 1676.09 o 6 0 0 3879.00 3794.42 112.85 o 8 0 0 3.77 26.41 23.95 o 10 0 0 203.36 67.32 115.35 o 12 0 0 435.52 581.99 160.82 o 14 0 0 328.22 308.55 108.86 o 16 0 0 66.90 52.97 108.01 o 2 1 0 6424.83 6076.59 136.31 o 4 1 0 34100.40 33384.49 533.99 o 6 1 0 15240.88 15685.69 211.17 o 8 1 0 3458.71 3469.31 113.87 o 10 1 0 669.49 848.61 91.13 o 12 1 0 930.35 811.05 97.59 o 14 1 0 197.07 188.77 92.22 o 16 1 0 1.86 142.53 160.27 o 0 2 0 4257.94 4499.54 122.23 o 2 2 0 2036.70 1948.00 81.28 o 4 2 0 4152.73 4386.51 230.96 o 6 2 0 2.85 -41.47 41.47 o 8 2 0 717.96 671.10 117.29 o 10 2 0 359.99 294.98 99.97 o 12 2 0 17.44 -10.83 55.83 o 14 2 0 107.01 106.25 129.25 o 16 2 0 0.21 315.51 198.58 o 2 3 0 6097.55 5911.38 131.08 o 4 3 0 1893.36 1878.12 80.02 o 6 3 0 143.80 186.19 68.23 o 8 3 0 1606.76 1707.95 198.85 o 10 3 0 539.87 601.88 136.66 o 12 3 0 13.15 -93.33 93.33 o 14 3 0 65.44 45.76 89.34 o 0 4 0 23240.02 22564.34 560.93 o 2 4 0 1208.19 1295.80 95.17 o 4 4 0 4816.64 4820.96 167.26 o 6 4 0 2104.17 2531.11 250.00 o 8 4 0 84.82 35.81 52.78 o 10 4 0 133.90 104.64 78.14 o 12 4 0 2.30 29.84 72.74 o 14 4 0 13.32 365.97 144.58 o 2 5 0 3409.95 3297.16 171.50 o 4 5 0 1347.99 1462.02 174.82 o 6 5 0 66.23 33.03 59.88 o 8 5 0 204.82 290.50 114.19 o 10 5 0 24.35 106.13 97.63 o 12 5 0 201.99 126.50 85.55 o 0 6 0 29.11 57.14 65.33 o 2 6 0 5.84 -52.18 52.18 o 4 6 0 632.63 558.81 147.55 o 6 6 0 0.87 86.35 91.46 o 8 6 0 450.48 469.67 154.49 o 10 6 0 3.18 80.03 103.20 o 12 6 0 104.15 254.55 150.58 o 2 7 0 1025.05 1016.49 117.15 o 4 7 0 69.18 136.76 100.17 o 6 7 0 10.80 95.92 91.80 o 8 7 0 25.56 277.55 145.25 o 10 7 0 92.43 132.10 134.75 o 0 8 0 120.50 221.99 110.19 o 2 8 0 1.83 283.88 117.83 o 4 8 0 593.99 631.94 167.93 o 6 8 0 144.88 176.43 139.96 o 1 1 1 3507.09 3522.67 62.35 o 2 1 1 14981.07 14786.26 152.08 o 3 1 1 560.38 524.13 31.50 o 4 1 1 1484.88 1450.87 69.98 o 5 1 1 199.82 179.56 16.08 o 6 1 1 13264.03 13887.39 116.64 o 7 1 1 30.63 32.32 9.16 o 8 1 1 2349.06 2356.71 67.65 o 9 1 1 906.31 977.23 47.22 o 10 1 1 363.92 338.07 44.83 o 11 1 1 136.86 152.43 32.08 o 12 1 1 1.27 -32.68 32.68 o 13 1 1 10.16 68.18 57.44 o 14 1 1 115.40 37.30 57.60 o 15 1 1 4.91 -112.67 112.67 o 16 1 1 93.14 -20.97 187.04 o 0 2 1 9170.44 9163.25 124.34 o 1 2 1 31510.70 30718.16 177.21 o 2 2 1 83.92 96.19 10.37 o 3 2 1 1258.39 1326.46 41.18 o 4 2 1 721.99 783.64 72.11 o 5 2 1 28514.97 28744.90 509.84 o 6 2 1 329.95 309.12 52.23 o 7 2 1 1607.33 1554.45 117.02 o 8 2 1 149.93 199.68 77.52 o 9 2 1 2401.53 2040.17 144.67 o 10 2 1 84.77 103.52 50.38 o 11 2 1 271.49 353.69 76.83 o 12 2 1 2.94 -11.76 39.56 o 13 2 1 42.23 -13.79 71.77 o 14 2 1 23.03 -53.98 67.29 o 15 2 1 1.48 -133.58 133.58 o 16 2 1 2.05 -55.30 117.88 o 1 3 1 3760.48 3733.45 97.60 o 2 3 1 122.20 109.44 14.65 o 3 3 1 10544.83 10185.86 113.50 o 4 3 1 75.94 74.46 10.67 o 5 3 1 162.24 188.23 65.44 o 6 3 1 215.39 193.53 52.69 o 7 3 1 1668.06 1518.06 129.41 o 8 3 1 0.29 40.52 51.68 o 9 3 1 653.87 759.36 99.73 o 10 3 1 264.02 212.37 59.91 o 11 3 1 0.13 -1.35 42.77 o 12 3 1 15.58 69.84 41.06 o 13 3 1 140.47 116.05 66.70 o 14 3 1 40.35 95.69 106.61 o 15 3 1 7.71 -96.62 149.69 o 0 4 1 296.44 251.51 45.22 o 1 4 1 497.13 450.16 42.79 o 2 4 1 260.04 311.91 39.64 o 3 4 1 40.62 38.80 19.30 o 4 4 1 1.10 -14.25 20.90 o 5 4 1 10.37 20.88 16.60 o 6 4 1 113.79 94.06 43.23 o 7 4 1 59.90 85.20 64.31 o 8 4 1 65.65 71.54 52.42 o 9 4 1 11.42 120.65 55.57 o 10 4 1 22.94 78.47 54.26 o 11 4 1 2.02 -55.60 55.60 o 12 4 1 15.10 69.74 76.75 o 13 4 1 57.59 161.56 79.06 o 14 4 1 0.45 -75.03 113.65 o 1 5 1 257.64 254.65 40.11 o 2 5 1 333.09 393.53 46.36 o 3 5 1 1164.29 1128.03 69.59 o 4 5 1 103.48 64.69 28.31 o 5 5 1 399.49 519.66 93.17 o 6 5 1 460.38 576.63 96.74 o 7 5 1 345.57 394.55 89.56 o 8 5 1 36.91 -35.89 49.97 o 9 5 1 408.10 396.70 88.66 o 10 5 1 34.02 -2.59 77.87 o 11 5 1 5.50 -17.72 89.60 o 12 5 1 18.18 -71.09 71.09 o 13 5 1 0.11 87.26 70.31 o 0 6 1 417.19 369.65 73.48 o 1 6 1 2380.78 2457.45 118.94 o 2 6 1 5.48 6.92 33.33 o 3 6 1 302.54 330.61 74.09 o 4 6 1 2.53 -22.38 45.11 o 5 6 1 1511.40 1581.62 175.51 o 6 6 1 852.85 797.36 121.01 o 7 6 1 153.72 265.94 123.03 o 8 6 1 32.42 67.35 65.69 o 9 6 1 52.40 75.56 70.91 o 10 6 1 77.68 57.61 90.82 o 11 6 1 96.78 30.37 67.28 o 12 6 1 0.07 2.44 70.04 o 1 7 1 237.45 251.48 50.41 o 2 7 1 118.18 144.26 52.38 o 3 7 1 580.78 685.69 86.32 o 4 7 1 0.02 100.06 66.68 o 5 7 1 0.82 -67.17 67.17 o 6 7 1 89.72 146.74 63.35 o 7 7 1 125.19 -6.33 77.93 o 8 7 1 0.27 -29.22 56.68 o 9 7 1 1.38 2.63 61.02 o 10 7 1 76.56 38.45 64.65 o 0 8 1 101.51 139.42 92.97 o 1 8 1 75.90 97.45 107.46 o 2 8 1 3.88 -31.61 70.51 o 3 8 1 20.59 -75.97 75.97 o 4 8 1 47.41 82.62 86.41 o 5 8 1 28.68 -80.93 80.93 o 6 8 1 251.55 192.72 104.62 o 7 8 1 16.90 -83.67 84.52 o 2 0 2 13216.29 13213.74 730.25 o 3 0 2 37400.81 38421.27 446.90 o 4 0 2 49202.06 51411.58 367.60 o 5 0 2 1689.69 1558.42 54.17 o 6 0 2 25302.49 26203.21 236.69 o 7 0 2 558.29 663.87 62.42 o 8 0 2 1856.76 1949.26 110.58 o 9 0 2 72.55 51.64 32.09 o 10 0 2 1536.67 1454.04 109.94 o 11 0 2 13.32 9.57 37.44 o 12 0 2 113.00 283.71 105.12 o 13 0 2 128.87 248.44 83.54 o 14 0 2 45.82 40.13 67.79 o 15 0 2 114.11 50.14 92.17 o 16 0 2 0.13 -5.00 78.08 o 1 1 2 7813.13 7987.25 123.95 o 2 1 2 3681.17 3765.19 76.53 o 3 1 2 3057.86 3073.79 69.53 o 4 1 2 15103.84 14747.40 144.73 o 5 1 2 437.03 453.47 20.15 o 6 1 2 7.36 15.55 8.50 o 7 1 2 3762.01 4347.49 73.78 o 8 1 2 1564.46 1575.27 48.96 o 9 1 2 138.01 135.91 17.72 o 10 1 2 26.10 53.80 41.25 o 11 1 2 19.65 34.64 42.67 o 12 1 2 62.72 -42.44 43.08 o 13 1 2 175.54 99.98 38.04 o 14 1 2 13.55 69.51 94.36 o 15 1 2 35.69 78.76 86.32 o 16 1 2 0.07 -83.20 83.20 o 0 2 2 53019.32 54900.02 308.40 o 1 2 2 28599.77 29376.69 175.32 o 2 2 2 3034.36 3119.10 59.34 o 3 2 2 467.54 475.63 21.38 o 4 2 2 9.20 29.75 24.17 o 5 2 2 1633.90 1798.79 110.99 o 6 2 2 122.05 159.51 49.59 o 7 2 2 510.62 513.60 68.66 o 8 2 2 113.64 141.20 91.60 o 9 2 2 222.10 206.57 50.25 o 10 2 2 5.50 0.63 44.98 o 11 2 2 73.00 123.56 53.70 o 12 2 2 0.98 -2.08 48.25 o 13 2 2 0.13 -69.00 75.47 o 14 2 2 51.72 51.36 59.51 o 15 2 2 28.99 20.79 126.50 o 16 2 2 1.67 5.72 118.66 o 1 3 2 3433.87 3577.69 96.51 o 2 3 2 2596.86 2476.48 61.63 o 3 3 2 1806.34 1820.89 54.97 o 4 3 2 2880.75 2784.58 60.81 o 5 3 2 30.82 35.78 20.90 o 6 3 2 543.77 570.95 82.34 o 7 3 2 15.49 62.62 75.64 o 8 3 2 487.73 585.98 125.98 o 9 3 2 160.74 200.47 60.41 o 10 3 2 3.38 -16.17 45.06 o 11 3 2 0.04 76.59 49.66 o 12 3 2 2.79 -33.62 53.98 o 13 3 2 0.01 -20.83 67.41 o 14 3 2 6.04 134.56 105.73 o 15 3 2 1.11 -5.80 87.06 o 0 4 2 8663.62 8257.65 241.57 o 1 4 2 65.54 82.54 22.85 o 2 4 2 1395.42 1338.71 69.03 o 3 4 2 52.91 41.40 27.37 o 4 4 2 4921.71 4796.39 146.83 o 5 4 2 46.30 55.34 21.48 o 6 4 2 3167.02 3072.93 191.27 o 7 4 2 33.88 -14.20 71.35 o 8 4 2 127.92 93.67 71.15 o 9 4 2 14.12 91.55 64.81 o 10 4 2 425.97 396.67 80.97 o 11 4 2 10.99 61.27 49.43 o 12 4 2 141.84 178.53 96.65 o 13 4 2 0.00 -96.86 96.86 o 14 4 2 0.79 184.30 103.74 o 15 4 2 22.29 -129.01 129.01 o 1 5 2 30.80 14.08 26.25 o 2 5 2 2738.04 2766.17 113.62 o 3 5 2 27.74 65.02 40.95 o 4 5 2 1567.48 1684.73 101.07 o 5 5 2 17.43 31.02 23.46 o 6 5 2 430.21 455.73 98.09 o 7 5 2 20.02 77.71 61.50 o 8 5 2 1857.64 1516.40 156.54 o 9 5 2 11.95 118.60 54.69 o 10 5 2 2.10 37.56 62.95 o 11 5 2 0.03 -62.83 62.83 o 12 5 2 4.87 -49.78 58.14 o 13 5 2 2.14 -10.41 80.47 o 0 6 2 1425.49 1227.19 124.99 o 1 6 2 10.25 67.51 32.76 o 2 6 2 132.95 70.89 32.85 o 3 6 2 6.61 -34.90 34.90 o 4 6 2 27.64 56.87 52.31 o 5 6 2 10.91 -44.26 44.26 o 6 6 2 57.15 88.29 51.69 o 7 6 2 39.17 -40.32 92.70 o 8 6 2 139.47 115.30 65.45 o 9 6 2 12.49 -42.30 70.62 o 10 6 2 61.11 14.97 69.58 o 11 6 2 0.16 -92.43 92.43 o 12 6 2 10.94 -61.93 65.09 o 1 7 2 0.04 -6.77 41.64 o 2 7 2 60.67 72.24 46.44 o 3 7 2 63.02 79.07 46.01 o 4 7 2 795.69 897.86 138.30 o 5 7 2 87.96 104.16 62.09 o 6 7 2 1.59 109.56 69.30 o 7 7 2 8.98 56.56 58.22 o 8 7 2 757.01 747.22 143.13 o 9 7 2 5.15 53.01 79.36 o 10 7 2 199.98 172.15 137.97 o 0 8 2 817.06 989.06 198.76 o 1 8 2 9.30 164.74 72.61 o 2 8 2 39.47 -50.94 81.94 o 3 8 2 42.99 34.35 58.96 o 4 8 2 173.58 161.85 159.43 o 5 8 2 0.04 -67.35 67.35 o 6 8 2 297.35 128.48 86.45 o 7 8 2 21.73 75.56 57.89 o 1 1 3 46.86 28.33 9.41 o 2 1 3 23922.55 24230.21 152.43 o 3 1 3 34305.68 34090.68 192.72 o 4 1 3 3360.77 3383.81 111.57 o 5 1 3 9721.31 9756.84 97.25 o 6 1 3 536.19 567.33 26.74 o 7 1 3 3268.49 3291.61 65.82 o 8 1 3 114.39 100.39 15.51 o 9 1 3 947.22 1076.76 57.71 o 10 1 3 31.65 13.58 22.96 o 11 1 3 83.53 51.99 73.61 o 12 1 3 109.80 55.28 40.11 o 13 1 3 337.96 347.13 72.48 o 14 1 3 22.29 17.80 109.06 o 15 1 3 21.59 42.60 68.15 o 16 1 3 29.14 98.47 121.46 o 0 2 3 9110.28 9284.00 129.93 o 1 2 3 146129.22 145377.98 990.34 o 2 2 3 3919.40 3905.54 69.41 o 3 2 3 4141.84 4102.92 75.19 o 4 2 3 693.11 630.80 44.97 o 5 2 3 14096.48 14233.74 312.97 o 6 2 3 583.06 619.86 73.65 o 7 2 3 1450.38 1453.33 110.18 o 8 2 3 293.23 376.01 65.93 o 9 2 3 11.06 90.35 46.18 o 10 2 3 7.59 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24.52 96.57 94.72 o 1 5 3 1242.72 1262.22 87.34 o 2 5 3 290.44 364.86 54.43 o 3 5 3 2707.74 2796.69 134.81 o 4 5 3 2.45 -20.76 25.76 o 5 5 3 2.58 -18.76 41.26 o 6 5 3 194.72 209.99 77.93 o 7 5 3 94.15 102.84 56.16 o 8 5 3 11.30 -68.84 68.84 o 9 5 3 30.15 -6.62 104.49 o 10 5 3 19.03 -74.49 111.56 o 11 5 3 224.84 159.41 64.65 o 12 5 3 0.16 54.21 95.83 o 13 5 3 21.29 -34.30 97.12 o 0 6 3 546.12 562.85 83.54 o 1 6 3 1427.28 1403.39 106.07 o 2 6 3 42.31 34.45 34.52 o 3 6 3 4.13 9.41 30.26 o 4 6 3 14.19 25.98 33.07 o 5 6 3 1525.25 1878.18 176.17 o 6 6 3 222.32 150.85 74.69 o 7 6 3 428.33 457.14 105.29 o 8 6 3 57.46 1.55 70.56 o 9 6 3 94.52 109.85 84.22 o 10 6 3 12.89 -5.24 52.00 o 11 6 3 36.18 -141.77 141.77 o 12 6 3 55.85 93.86 94.86 o 1 7 3 756.37 700.10 95.92 o 2 7 3 33.87 34.57 43.52 o 3 7 3 1173.14 1088.42 106.14 o 4 7 3 59.36 75.45 75.69 o 5 7 3 39.01 141.12 66.58 o 6 7 3 244.02 232.44 82.97 o 7 7 3 310.25 438.52 249.02 o 8 7 3 31.53 63.98 65.65 o 9 7 3 426.39 707.97 151.91 o 10 7 3 48.11 -65.13 108.85 o 0 8 3 35.55 19.87 80.28 o 1 8 3 1.80 42.32 51.87 o 2 8 3 11.38 -99.47 99.47 o 3 8 3 202.20 94.63 106.25 o 4 8 3 0.32 17.67 83.06 o 5 8 3 121.77 392.13 165.78 o 6 8 3 137.39 105.03 94.48 o 7 8 3 0.09 -124.47 124.47 o 2 0 4 7056.27 7009.24 100.20 o 3 0 4 1861.31 2091.66 62.03 o 4 0 4 491.28 530.58 31.12 o 5 0 4 18.65 39.99 13.86 o 6 0 4 9072.91 9258.01 210.23 o 7 0 4 269.74 221.71 57.64 o 8 0 4 1015.12 1217.38 87.81 o 9 0 4 7.01 19.37 30.54 o 10 0 4 1032.41 986.40 103.42 o 11 0 4 4.75 14.35 39.09 o 12 0 4 18.18 11.99 63.17 o 13 0 4 8.52 -87.27 87.27 o 14 0 4 27.63 -5.58 64.53 o 15 0 4 53.90 344.97 105.69 o 16 0 4 0.77 -32.49 79.58 o 1 1 4 565.18 530.64 26.26 o 2 1 4 70542.73 71195.62 709.95 o 3 1 4 81.78 109.57 24.04 o 4 1 4 136.79 173.89 19.68 o 5 1 4 132.79 126.93 36.71 o 6 1 4 5613.44 5841.48 92.23 o 7 1 4 233.89 210.43 19.11 o 8 1 4 1606.84 1647.59 73.13 o 9 1 4 67.11 78.90 22.14 o 10 1 4 386.85 511.05 45.87 o 11 1 4 44.55 104.83 40.28 o 12 1 4 1.16 -39.35 60.55 o 13 1 4 4.73 -20.23 40.65 o 14 1 4 31.70 166.38 124.14 o 15 1 4 0.84 42.74 60.01 o 16 1 4 0.66 -5.45 184.81 o 0 2 4 24014.90 24298.57 248.76 o 1 2 4 5817.27 5854.51 101.76 o 2 2 4 2120.40 2218.57 55.47 o 3 2 4 5809.31 5864.86 122.00 o 4 2 4 5.13 26.01 17.01 o 5 2 4 1355.90 1430.59 82.91 o 6 2 4 1067.53 994.08 70.19 o 7 2 4 452.89 454.68 25.64 o 8 2 4 17.70 24.70 13.47 o 9 2 4 73.13 74.91 31.26 o 10 2 4 453.44 409.27 100.31 o 11 2 4 91.39 -74.93 79.57 o 12 2 4 45.13 113.71 96.98 o 13 2 4 1.51 111.79 69.71 o 14 2 4 297.53 102.38 68.30 o 15 2 4 9.74 245.37 147.04 o 16 2 4 12.80 200.99 129.56 o 1 3 4 2009.30 2168.43 91.54 o 2 3 4 6799.26 6593.47 158.52 o 3 3 4 1992.88 2001.80 61.01 o 4 3 4 759.15 700.04 38.94 o 5 3 4 447.51 425.48 31.65 o 6 3 4 213.02 215.13 25.75 o 7 3 4 2076.22 1975.19 143.39 o 8 3 4 1839.10 1899.68 150.78 o 9 3 4 171.05 123.65 50.19 o 10 3 4 463.81 640.57 103.55 o 11 3 4 59.20 -74.09 74.09 o 12 3 4 126.57 115.68 97.18 o 13 3 4 6.76 -73.77 76.67 o 14 3 4 0.30 119.25 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