#------------------------------------------------------------------------------ #$Date: 2021-05-26 08:05:02 +0300 (Wed, 26 May 2021) $ #$Revision: 265499 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108832.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_2108832 _cell_angle_alpha 90.000 _cell_angle_beta 91.457 _cell_angle_gamma 90.000 _cell_length_a 10.6548 _cell_length_b 12.6232 _cell_length_c 22.9326 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7954 _cod_data_source_file bm51374sup4.hkl _cod_data_source_block 4 _shelx_title ' exp_1547(AT) in P21/n No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 485.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1329.35 1372.78 26.82 o 4 0 0 522.60 521.12 23.43 o 6 0 0 5839.17 5975.95 94.88 o 8 0 0 0.02 -18.59 27.89 o 10 0 0 1232.25 1095.63 56.01 o 12 0 0 452.77 445.16 34.76 o 1 1 0 200.15 204.93 5.36 o 2 1 0 1761.91 1543.61 20.64 o 3 1 0 534.68 574.03 47.57 o 4 1 0 2546.52 2481.19 35.78 o 5 1 0 4157.14 3954.94 59.22 o 6 1 0 1172.38 1118.59 22.67 o 7 1 0 2844.25 2762.36 56.97 o 8 1 0 362.82 408.11 20.99 o 9 1 0 120.10 81.65 23.88 o 10 1 0 61.13 36.88 18.95 o 11 1 0 0.01 0.41 17.21 o 12 1 0 445.85 393.65 23.47 o 13 1 0 29.14 33.15 12.53 o 0 2 0 94247.62 78544.30 403.23 o 1 2 0 9480.06 8495.59 136.61 o 2 2 0 2469.56 2298.12 19.22 o 3 2 0 1.43 6.66 10.00 o 4 2 0 824.78 794.62 21.59 o 5 2 0 110.71 107.30 13.35 o 6 2 0 1693.01 1756.10 58.42 o 7 2 0 910.71 925.57 26.19 o 8 2 0 633.24 626.20 32.08 o 9 2 0 0.12 12.44 26.21 o 10 2 0 0.19 16.60 25.69 o 11 2 0 49.27 48.46 18.50 o 12 2 0 160.57 146.99 19.13 o 13 2 0 163.14 150.29 16.24 o 1 3 0 2757.32 2484.75 26.08 o 2 3 0 544.24 526.47 11.39 o 3 3 0 287.88 298.24 11.46 o 4 3 0 1213.10 1147.53 19.68 o 5 3 0 380.13 365.94 18.00 o 6 3 0 37.88 33.91 9.67 o 7 3 0 43.93 69.25 21.90 o 8 3 0 64.03 70.16 23.51 o 9 3 0 459.73 449.51 27.92 o 10 3 0 562.25 499.95 28.48 o 11 3 0 24.48 20.73 17.86 o 12 3 0 251.01 231.80 19.05 o 13 3 0 94.02 41.42 16.22 o 0 4 0 1916.60 1847.22 17.66 o 1 4 0 1294.40 1203.39 15.31 o 2 4 0 2200.81 2127.23 34.32 o 3 4 0 3758.27 3833.46 44.98 o 4 4 0 67.21 58.77 8.86 o 5 4 0 121.22 112.31 9.78 o 6 4 0 4186.08 4340.65 324.41 o 7 4 0 1122.63 1077.44 53.02 o 8 4 0 146.12 174.70 22.31 o 9 4 0 795.65 691.45 33.38 o 10 4 0 80.06 67.71 39.87 o 11 4 0 396.14 351.74 23.58 o 12 4 0 289.05 263.20 17.94 o 1 5 0 20.31 24.50 6.15 o 2 5 0 1.00 4.50 7.93 o 3 5 0 2795.18 3053.15 133.16 o 4 5 0 130.07 137.53 10.16 o 5 5 0 1252.31 1233.29 54.21 o 6 5 0 13.24 27.45 22.54 o 7 5 0 15.85 2.43 39.84 o 8 5 0 2.02 -0.90 21.92 o 9 5 0 995.95 1057.89 31.00 o 10 5 0 107.51 117.47 20.48 o 11 5 0 5.29 7.41 17.72 o 12 5 0 67.66 62.86 21.98 o 0 6 0 17088.72 18570.18 735.29 o 1 6 0 506.27 549.21 12.87 o 2 6 0 1507.38 1486.16 43.28 o 3 6 0 245.36 295.89 16.98 o 4 6 0 49.70 38.12 12.42 o 5 6 0 514.58 419.28 23.17 o 6 6 0 436.72 411.60 39.12 o 7 6 0 205.75 288.68 40.22 o 8 6 0 12.46 6.45 26.38 o 9 6 0 141.45 155.47 26.06 o 10 6 0 620.65 624.71 29.67 o 11 6 0 58.26 33.89 23.66 o 1 7 0 28.84 18.28 8.51 o 2 7 0 5.11 2.72 14.57 o 3 7 0 1734.78 1641.46 36.87 o 4 7 0 50.11 59.99 13.92 o 5 7 0 2.03 -19.42 19.42 o 6 7 0 48.46 59.81 32.14 o 7 7 0 996.42 1139.35 59.01 o 8 7 0 518.36 465.26 45.55 o 9 7 0 20.65 71.56 30.74 o 10 7 0 201.76 247.48 21.68 o 11 7 0 114.94 119.65 25.03 o 0 8 0 187.58 196.24 21.03 o 1 8 0 57.37 83.37 13.71 o 2 8 0 724.80 667.62 20.40 o 3 8 0 257.61 225.40 17.71 o 4 8 0 50.33 96.93 20.97 o 5 8 0 523.04 474.59 30.74 o 6 8 0 7.86 -5.95 23.91 o 7 8 0 413.45 352.17 39.88 o 8 8 0 13.47 30.23 28.63 o 9 8 0 207.76 217.44 35.61 o 10 8 0 755.05 707.40 33.97 o 11 8 0 1.03 -1.75 21.41 o 1 9 0 161.01 162.34 21.17 o 2 9 0 4.23 9.91 20.67 o 3 9 0 113.38 129.64 17.83 o 4 9 0 60.28 28.17 22.87 o 5 9 0 1651.07 1591.89 48.65 o 6 9 0 2.61 15.15 23.23 o 7 9 0 0.97 30.66 29.99 o 8 9 0 444.26 379.15 41.81 o 9 9 0 342.83 316.00 60.14 o 10 9 0 412.41 359.30 20.53 o 0 10 0 311.34 273.57 27.33 o 1 10 0 1345.37 1511.43 32.27 o 2 10 0 1035.80 1141.60 29.63 o 3 10 0 523.62 506.54 23.89 o 4 10 0 522.46 557.90 22.88 o 5 10 0 463.43 426.51 30.49 o 6 10 0 512.12 529.04 32.95 o 7 10 0 588.53 647.37 33.49 o 8 10 0 6.86 3.08 18.12 o 9 10 0 2.49 -0.33 24.65 o 10 10 0 33.54 44.60 13.28 o 1 11 0 664.15 560.43 20.75 o 2 11 0 768.33 818.70 44.39 o 3 11 0 222.88 216.88 18.50 o 4 11 0 301.94 310.35 21.91 o 5 11 0 888.01 876.40 44.10 o 6 11 0 188.38 168.80 20.45 o 7 11 0 6.23 -1.14 16.23 o 8 11 0 0.15 17.94 25.29 o 9 11 0 125.44 108.45 16.00 o 0 12 0 1502.76 1263.87 45.21 o 1 12 0 154.39 136.42 15.33 o 2 12 0 195.06 159.61 17.67 o 3 12 0 643.22 601.23 24.00 o 4 12 0 11.57 15.23 14.02 o 5 12 0 367.02 349.30 22.75 o 6 12 0 434.84 436.11 22.63 o 7 12 0 5.61 -7.38 14.35 o 8 12 0 459.96 471.99 25.49 o 1 13 0 136.58 138.04 16.63 o 2 13 0 67.44 68.40 15.26 o 3 13 0 128.71 153.88 15.98 o 4 13 0 289.77 298.21 19.74 o 5 13 0 5.61 26.62 17.06 o 6 13 0 436.91 423.36 18.77 o 7 13 0 277.48 299.95 17.67 o 0 14 0 868.71 945.08 57.68 o 1 14 0 160.36 142.20 17.41 o 2 14 0 3.62 14.14 14.95 o 3 14 0 94.42 72.29 17.22 o 4 14 0 34.37 22.58 16.70 o 5 14 0 2.92 0.75 14.41 o 6 14 0 32.77 52.90 16.77 o 1 15 0 128.52 133.94 23.64 o -13 0 1 24.54 13.13 17.18 o -11 0 1 78.34 42.07 27.17 o -9 0 1 166.77 170.32 33.28 o -7 0 1 1079.92 1034.36 47.31 o -5 0 1 450.90 408.71 20.57 o -3 0 1 26.83 32.17 13.40 o -1 0 1 1366.49 1287.35 12.74 o 1 0 1 147.72 176.57 8.53 o 3 0 1 14373.34 12748.79 169.50 o 5 0 1 80.97 91.34 18.95 o 7 0 1 133.22 162.92 41.22 o 9 0 1 705.06 629.59 46.23 o 11 0 1 0.00 -22.95 25.14 o 13 0 1 167.62 164.43 20.53 o -13 1 1 12.31 21.79 28.61 o -12 1 1 670.31 619.42 28.68 o -11 1 1 12.09 6.78 18.29 o -10 1 1 45.15 24.21 18.45 o -9 1 1 3.93 -12.74 23.66 o -8 1 1 828.32 880.94 27.65 o -7 1 1 204.00 208.80 13.94 o -6 1 1 287.20 266.56 13.69 o -5 1 1 221.06 210.60 14.61 o -4 1 1 616.50 597.66 20.40 o -3 1 1 629.44 649.26 15.57 o -2 1 1 1292.77 1368.62 16.45 o -1 1 1 3294.03 3062.99 42.69 o 0 1 1 135.33 140.68 2.84 o 1 1 1 415.94 388.63 4.79 o 2 1 1 536.14 458.32 12.97 o 3 1 1 579.17 523.36 15.73 o 4 1 1 1837.58 1763.90 29.96 o 5 1 1 441.93 462.21 14.52 o 6 1 1 3784.78 3897.20 47.83 o 7 1 1 0.22 -8.68 14.94 o 8 1 1 676.94 664.93 31.99 o 9 1 1 668.08 626.21 38.46 o 10 1 1 223.14 196.21 23.92 o 11 1 1 79.61 61.28 17.74 o 12 1 1 2106.08 1925.50 41.94 o 13 1 1 8.16 18.37 13.98 o -13 2 1 101.16 76.96 12.12 o -12 2 1 2336.88 2117.21 42.69 o -11 2 1 391.90 373.15 27.07 o -10 2 1 409.58 386.51 27.94 o -9 2 1 9.06 -29.53 29.53 o -8 2 1 1352.78 1405.89 41.95 o -7 2 1 117.36 140.36 20.73 o -6 2 1 1094.67 1070.19 47.88 o -5 2 1 977.01 924.03 25.46 o -4 2 1 1553.50 1514.96 22.89 o -3 2 1 3656.18 3547.82 45.74 o -2 2 1 1695.19 1468.60 16.74 o -1 2 1 1159.11 1125.82 22.85 o 0 2 1 90.82 85.12 4.17 o 1 2 1 2005.27 1946.02 47.69 o 2 2 1 6043.74 5458.47 28.54 o 3 2 1 511.58 483.89 12.15 o 4 2 1 772.11 705.50 25.48 o 5 2 1 2506.26 2289.41 56.03 o 6 2 1 768.46 781.97 23.07 o 7 2 1 726.19 701.44 22.69 o 8 2 1 321.72 381.06 27.84 o 9 2 1 208.25 154.39 22.79 o 10 2 1 113.39 99.71 19.78 o 11 2 1 341.01 247.16 23.90 o 12 2 1 3.57 -0.34 14.29 o 13 2 1 142.39 120.12 12.77 o -13 3 1 22.69 34.56 16.07 o -12 3 1 101.83 92.34 19.59 o -11 3 1 300.43 284.66 24.04 o -10 3 1 45.83 49.04 18.39 o -9 3 1 254.57 234.44 25.28 o -8 3 1 1030.85 1102.73 97.76 o -7 3 1 0.65 -13.29 16.20 o -6 3 1 5647.09 5800.99 345.61 o -5 3 1 2368.45 2347.98 37.23 o -4 3 1 83.43 69.05 8.86 o -3 3 1 2529.61 2490.81 24.00 o -2 3 1 69.08 78.16 7.41 o -1 3 1 434.54 399.47 7.79 o 0 3 1 169.26 170.34 6.46 o 1 3 1 857.91 976.75 18.79 o 2 3 1 4759.65 4508.05 39.18 o 3 3 1 2061.32 2001.60 22.27 o 4 3 1 20.65 16.01 7.65 o 5 3 1 641.30 601.06 16.75 o 6 3 1 1555.76 1597.07 51.45 o 7 3 1 70.73 89.56 18.37 o 8 3 1 438.30 453.33 28.27 o 9 3 1 656.22 588.60 32.44 o 10 3 1 731.73 617.32 37.44 o 11 3 1 2.50 -13.25 17.05 o 12 3 1 170.04 164.63 18.09 o -12 4 1 740.22 706.27 27.14 o -11 4 1 992.15 942.82 35.52 o -10 4 1 992.48 926.74 36.21 o -9 4 1 256.73 245.85 24.28 o -8 4 1 1154.52 1205.19 64.04 o -7 4 1 1.20 -10.88 30.98 o -6 4 1 529.57 515.99 22.88 o -5 4 1 148.04 155.80 14.50 o -4 4 1 352.34 358.25 20.90 o -3 4 1 6502.23 6593.05 89.32 o -2 4 1 2386.42 2281.46 21.08 o -1 4 1 577.97 536.13 21.02 o 0 4 1 4989.04 4841.48 21.11 o 1 4 1 379.32 346.83 9.89 o 2 4 1 776.03 707.42 24.63 o 3 4 1 4019.16 4079.21 46.01 o 4 4 1 177.24 216.42 11.10 o 5 4 1 504.25 499.87 15.85 o 6 4 1 111.91 67.07 24.01 o 7 4 1 9.57 16.03 24.38 o 8 4 1 126.55 145.74 21.59 o 9 4 1 1566.00 1513.85 85.53 o 10 4 1 224.31 183.54 22.23 o 11 4 1 349.81 346.87 23.53 o 12 4 1 5.19 2.18 14.48 o -12 5 1 249.60 215.37 23.67 o -11 5 1 419.20 409.48 23.80 o -10 5 1 803.98 805.45 62.30 o -9 5 1 252.13 258.09 23.71 o -8 5 1 1402.03 1474.11 41.37 o -7 5 1 158.80 202.20 29.72 o -6 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36.04 o -5 8 1 522.86 634.27 34.57 o -4 8 1 239.46 219.01 21.78 o -3 8 1 277.28 233.34 19.20 o -2 8 1 168.66 200.62 21.07 o -1 8 1 73.52 89.84 11.46 o 0 8 1 72.69 46.45 12.35 o 1 8 1 1944.17 1750.44 49.40 o 2 8 1 680.08 694.63 21.14 o 3 8 1 1.00 22.15 14.79 o 4 8 1 43.53 65.96 25.55 o 5 8 1 55.84 78.47 25.50 o 6 8 1 1261.50 1310.92 75.22 o 7 8 1 37.18 94.20 33.21 o 8 8 1 49.35 66.27 31.79 o 9 8 1 57.78 48.61 27.52 o 10 8 1 369.61 329.06 22.32 o 11 8 1 51.69 55.24 21.50 o -10 9 1 916.79 782.73 95.28 o -9 9 1 81.49 70.16 19.63 o -8 9 1 507.89 535.03 45.66 o -7 9 1 185.95 157.77 37.67 o -6 9 1 2623.44 2736.94 61.16 o -5 9 1 35.77 53.83 22.47 o -4 9 1 2593.30 2875.81 54.52 o -3 9 1 0.25 9.94 17.66 o -2 9 1 627.73 643.49 55.81 o -1 9 1 24.49 54.99 28.51 o 0 9 1 0.12 44.73 25.70 o 1 9 1 1.91 -3.42 29.43 o 2 9 1 0.02 -26.20 26.20 o 3 9 1 5.05 -11.48 18.74 o 4 9 1 18.25 41.00 21.57 o 5 9 1 97.32 102.45 23.30 o 6 9 1 802.38 844.09 37.30 o 7 9 1 650.60 667.27 32.46 o 8 9 1 756.03 650.64 46.55 o 9 9 1 545.14 526.78 39.81 o 10 9 1 54.92 43.19 21.98 o -10 10 1 0.06 21.43 13.58 o -9 10 1 8.01 15.69 17.29 o -8 10 1 347.68 351.18 26.61 o -7 10 1 1014.18 1065.45 38.57 o -6 10 1 29.11 -8.65 21.81 o -5 10 1 46.59 44.38 22.33 o -4 10 1 697.97 664.96 27.98 o -3 10 1 146.78 166.09 17.32 o -2 10 1 548.83 601.92 23.10 o -1 10 1 13.67 15.81 15.30 o 0 10 1 3306.04 3357.39 45.92 o 1 10 1 757.91 847.87 25.72 o 2 10 1 157.30 161.95 17.96 o 3 10 1 406.85 404.40 27.58 o 4 10 1 37.23 13.84 20.40 o 5 10 1 774.26 799.50 38.17 o 6 10 1 398.60 425.04 31.61 o 7 10 1 81.95 65.15 34.20 o 8 10 1 47.75 44.91 26.84 o 9 10 1 118.95 86.81 27.19 o 10 10 1 8.18 14.65 12.83 o -9 11 1 25.44 12.10 18.51 o -8 11 1 9.96 2.90 15.95 o -7 11 1 99.02 92.13 23.11 o -6 11 1 19.70 28.12 21.13 o -5 11 1 57.56 73.09 17.98 o -4 11 1 212.37 224.68 18.69 o -3 11 1 75.26 76.27 17.30 o -2 11 1 1476.06 1393.42 39.51 o -1 11 1 28.68 0.40 14.59 o 0 11 1 40.55 24.72 15.53 o 1 11 1 16.19 -5.80 14.88 o 2 11 1 838.14 759.95 30.62 o 3 11 1 197.85 176.03 17.81 o 4 11 1 916.48 937.20 29.46 o 5 11 1 63.00 73.23 22.50 o 6 11 1 106.85 128.19 23.40 o 7 11 1 31.29 23.80 15.93 o 8 11 1 62.56 78.82 26.70 o 9 11 1 473.61 453.54 62.57 o -8 12 1 193.89 165.26 16.84 o -7 12 1 347.75 342.71 18.10 o -6 12 1 0.43 -7.83 16.31 o -5 12 1 137.80 125.72 19.19 o -4 12 1 109.34 72.41 14.13 o -3 12 1 227.10 206.35 18.94 o -2 12 1 901.00 864.06 35.62 o -1 12 1 153.41 104.57 15.01 o 0 12 1 251.08 289.38 32.00 o 1 12 1 210.90 169.55 18.39 o 2 12 1 310.18 303.05 19.86 o 3 12 1 49.44 32.51 15.31 o 4 12 1 41.21 17.00 15.66 o 5 12 1 0.16 -7.70 19.82 o 6 12 1 14.45 11.03 18.62 o 7 12 1 464.40 444.29 19.55 o 8 12 1 0.67 3.09 15.13 o -7 13 1 320.57 317.05 30.15 o -6 13 1 223.11 238.73 16.01 o -5 13 1 2.74 1.89 14.87 o -4 13 1 38.68 26.47 15.33 o -3 13 1 132.53 112.85 15.20 o -2 13 1 508.23 484.35 21.57 o -1 13 1 86.81 91.93 14.25 o 0 13 1 0.41 3.23 14.58 o 1 13 1 638.19 652.91 23.73 o 2 13 1 480.70 432.41 20.85 o 3 13 1 61.28 44.48 14.64 o 4 13 1 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