#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224461.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_2224461_Fobs loop_ _publ_author_name 'Seidel, R\"udiger W.' 'Koleva, Bojidarka B.' _publ_section_title ; \b-Cyclodextrin 10.41-hydrate ; _journal_coeditor_code TK2569 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3162 _journal_page_last o3163 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.630 _cell_angle_gamma 90.000 _cell_length_a 20.8353 _cell_length_b 9.9397 _cell_length_c 15.2043 _exptl_crystal_F_000 1412.20 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file tk2569Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bcdloh in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 3 0 0 63.56 43.49 3.55 o 4 0 0 2032.26 2070.09 10.43 o 5 0 0 7021.79 7762.15 52.24 o 6 0 0 13.73 38.95 5.38 o 7 0 0 9468.67 10213.28 51.77 o 8 0 0 59.90 56.49 7.33 o 9 0 0 3055.72 3082.11 22.35 o 10 0 0 182.05 202.90 9.55 o 11 0 0 10020.08 10405.20 45.75 o 12 0 0 1527.57 1666.34 19.12 o 13 0 0 383.00 357.52 12.40 o 14 0 0 3594.78 3703.25 29.28 o 15 0 0 275.71 281.09 12.78 o 16 0 0 506.97 527.86 23.59 o 17 0 0 122.95 137.09 20.76 o 18 0 0 3015.93 3081.62 46.08 o 19 0 0 6.16 30.02 18.98 o 20 0 0 198.10 182.44 22.10 o 21 0 0 98.36 80.93 21.65 o 22 0 0 90.96 92.36 22.24 o 23 0 0 1.32 12.78 21.81 o 24 0 0 60.84 44.07 22.19 o 25 0 0 45.73 69.76 41.41 o 3 1 0 5136.79 6054.08 34.62 o 4 1 0 2289.17 2312.97 13.78 o 5 1 0 1973.23 2066.73 13.09 o 6 1 0 368.11 394.16 5.97 o 7 1 0 470.65 502.32 6.63 o 8 1 0 5005.25 5079.99 17.88 o 9 1 0 1748.13 1876.02 12.39 o 10 1 0 1112.66 1107.86 10.76 o 11 1 0 880.97 999.00 10.00 o 12 1 0 1187.02 1202.00 11.31 o 13 1 0 170.95 178.31 7.16 o 14 1 0 142.21 147.56 8.58 o 15 1 0 1751.66 1678.81 22.54 o 16 1 0 244.12 278.35 11.85 o 17 1 0 2016.06 1898.74 23.17 o 18 1 0 75.84 83.37 13.45 o 19 1 0 821.60 804.98 20.26 o 20 1 0 645.15 742.26 21.16 o 21 1 0 137.19 158.27 15.86 o 22 1 0 8.06 8.17 14.69 o 23 1 0 52.61 49.33 17.36 o 24 1 0 384.51 420.75 23.28 o 25 1 0 68.24 70.60 31.01 o 0 2 0 4458.65 4180.74 19.97 o 1 2 0 3841.49 3910.97 16.99 o 2 2 0 8094.93 8421.23 35.01 o 3 2 0 3275.00 3028.92 11.54 o 4 2 0 207.41 210.35 4.73 o 5 2 0 231.13 254.45 5.43 o 6 2 0 743.47 688.11 7.73 o 7 2 0 1698.16 1629.79 11.11 o 8 2 0 9368.74 9318.81 39.96 o 9 2 0 496.81 581.59 9.94 o 10 2 0 1955.36 2133.83 15.61 o 11 2 0 669.10 717.85 10.99 o 12 2 0 645.40 692.29 11.65 o 13 2 0 2421.54 2414.42 19.04 o 14 2 0 1453.53 1413.69 15.94 o 15 2 0 1093.36 1080.88 15.23 o 16 2 0 4.69 4.73 9.28 o 17 2 0 898.43 838.97 16.25 o 18 2 0 692.20 652.80 18.70 o 19 2 0 6.90 20.27 13.20 o 20 2 0 412.21 410.79 18.13 o 21 2 0 81.41 68.29 15.24 o 22 2 0 360.92 382.44 20.76 o 23 2 0 185.12 194.07 20.02 o 24 2 0 28.17 28.59 21.53 o 25 2 0 4.22 13.25 38.93 o 1 3 0 1719.78 1735.41 10.27 o 2 3 0 2089.03 2427.26 16.46 o 3 3 0 1572.85 1391.85 10.72 o 4 3 0 5038.77 5082.96 21.07 o 5 3 0 366.11 401.44 6.08 o 6 3 0 146.82 162.51 5.61 o 7 3 0 34.29 24.46 5.24 o 8 3 0 584.16 525.89 8.30 o 9 3 0 4301.96 4633.72 20.32 o 10 3 0 1364.73 1488.99 13.02 o 11 3 0 72.04 65.93 8.12 o 12 3 0 886.74 863.62 13.22 o 13 3 0 400.47 384.69 10.58 o 14 3 0 1107.01 1070.68 14.83 o 15 3 0 2004.80 1916.22 19.11 o 16 3 0 146.63 136.79 11.18 o 17 3 0 265.85 258.24 12.51 o 18 3 0 60.78 55.29 11.00 o 19 3 0 264.79 227.64 15.65 o 20 3 0 13.67 31.01 19.48 o 21 3 0 469.38 440.38 23.77 o 22 3 0 190.80 182.32 21.63 o 23 3 0 349.37 357.07 26.00 o 24 3 0 41.26 48.41 36.15 o 0 4 0 10033.60 10613.82 35.97 o 1 4 0 6166.21 6424.93 21.20 o 2 4 0 342.10 348.46 6.61 o 3 4 0 8556.91 8806.25 28.34 o 4 4 0 4414.46 4306.92 19.95 o 5 4 0 373.04 346.47 8.59 o 6 4 0 956.74 1084.61 9.44 o 7 4 0 1528.31 1646.48 12.23 o 8 4 0 2688.42 2790.95 16.13 o 9 4 0 343.37 305.94 7.79 o 10 4 0 560.59 591.48 9.88 o 11 4 0 194.30 197.91 7.85 o 12 4 0 22.90 16.93 7.97 o 13 4 0 314.06 307.35 10.86 o 14 4 0 693.45 718.89 14.02 o 15 4 0 205.80 190.38 12.81 o 16 4 0 1254.74 1208.52 20.22 o 17 4 0 670.80 629.05 17.16 o 18 4 0 192.84 176.58 15.29 o 19 4 0 708.30 720.58 23.32 o 20 4 0 586.30 608.91 27.30 o 21 4 0 217.82 231.02 23.31 o 22 4 0 99.83 110.12 22.73 o 23 4 0 17.05 19.77 21.06 o 1 5 0 4706.47 4716.18 18.99 o 2 5 0 1087.87 1139.46 18.71 o 3 5 0 523.63 596.16 9.51 o 4 5 0 1173.86 1119.18 11.94 o 5 5 0 1570.64 1581.73 13.87 o 6 5 0 2591.03 2561.16 18.27 o 7 5 0 1223.28 1241.90 14.15 o 8 5 0 65.10 60.57 5.80 o 9 5 0 772.48 738.01 12.27 o 10 5 0 676.67 666.22 12.25 o 11 5 0 2426.23 2381.62 26.85 o 12 5 0 609.22 630.83 16.06 o 13 5 0 51.75 58.62 12.39 o 14 5 0 592.47 530.83 17.09 o 15 5 0 400.53 378.64 16.03 o 16 5 0 208.20 178.43 14.58 o 17 5 0 234.12 259.45 16.38 o 18 5 0 245.80 242.15 18.28 o 19 5 0 130.60 139.40 18.18 o 20 5 0 84.79 81.20 21.37 o 21 5 0 109.10 81.79 20.86 o 22 5 0 92.46 75.56 20.43 o 23 5 0 56.36 32.72 37.11 o 0 6 0 254.88 261.71 8.76 o 1 6 0 2787.54 2800.03 16.02 o 2 6 0 1376.10 1252.67 12.91 o 3 6 0 226.75 200.39 8.12 o 4 6 0 355.14 328.34 9.40 o 5 6 0 469.67 523.41 10.61 o 6 6 0 310.49 303.77 9.56 o 7 6 0 160.16 157.07 8.93 o 8 6 0 567.32 559.56 12.30 o 9 6 0 925.63 878.81 15.13 o 10 6 0 1907.13 1823.02 23.13 o 11 6 0 745.50 731.50 15.77 o 12 6 0 2116.37 1982.25 25.31 o 13 6 0 400.51 416.68 15.97 o 14 6 0 278.63 270.61 17.50 o 15 6 0 109.41 125.94 16.33 o 16 6 0 188.19 192.57 17.83 o 17 6 0 127.92 112.27 16.76 o 18 6 0 44.96 41.65 16.54 o 19 6 0 235.42 271.63 20.02 o 20 6 0 100.27 127.83 18.95 o 21 6 0 11.45 4.45 20.27 o 22 6 0 122.51 133.75 42.61 o 1 7 0 940.98 936.82 13.41 o 2 7 0 147.30 159.06 9.06 o 3 7 0 542.82 536.59 11.05 o 4 7 0 196.76 198.46 9.16 o 5 7 0 55.07 49.50 8.48 o 6 7 0 598.04 613.29 12.32 o 7 7 0 848.34 826.16 13.79 o 8 7 0 567.67 545.10 12.59 o 9 7 0 1019.85 1009.64 18.13 o 10 7 0 1876.90 1789.62 22.70 o 11 7 0 172.15 170.86 14.63 o 12 7 0 285.43 294.49 16.45 o 13 7 0 47.96 57.23 15.37 o 14 7 0 851.31 787.08 23.16 o 15 7 0 245.83 262.19 18.98 o 16 7 0 163.51 157.98 20.36 o 17 7 0 265.09 270.71 21.85 o 18 7 0 681.76 664.71 26.84 o 19 7 0 133.22 149.88 19.09 o 20 7 0 250.77 247.95 20.34 o 21 7 0 176.64 172.72 30.33 o 0 8 0 108.40 83.39 14.63 o 1 8 0 2684.37 2607.33 22.77 o 2 8 0 138.76 134.65 10.46 o 3 8 0 924.27 877.49 14.53 o 4 8 0 955.73 949.25 16.30 o 5 8 0 850.62 846.40 15.90 o 6 8 0 426.51 428.78 13.33 o 7 8 0 1406.15 1319.68 17.08 o 8 8 0 796.46 789.85 16.11 o 9 8 0 47.05 40.21 13.12 o 10 8 0 807.49 713.77 19.53 o 11 8 0 709.94 734.63 20.13 o 12 8 0 499.57 504.79 18.96 o 13 8 0 1115.34 1045.76 23.42 o 14 8 0 30.26 39.68 15.63 o 15 8 0 38.06 61.09 17.39 o 16 8 0 44.87 49.98 17.72 o 17 8 0 26.69 38.57 17.77 o 18 8 0 187.49 193.56 20.93 o 19 8 0 147.06 167.89 31.11 o 1 9 0 723.85 719.70 15.31 o 2 9 0 18.01 22.01 10.40 o 3 9 0 165.63 158.50 11.69 o 4 9 0 476.00 479.22 13.90 o 5 9 0 1698.32 1662.70 22.50 o 6 9 0 216.68 197.26 12.98 o 7 9 0 336.33 339.62 18.53 o 8 9 0 192.37 178.58 17.09 o 9 9 0 481.88 464.51 20.01 o 10 9 0 147.44 171.23 20.84 o 11 9 0 493.63 503.76 25.06 o 12 9 0 266.42 263.87 22.50 o 13 9 0 575.75 584.70 22.37 o 14 9 0 817.35 850.04 25.43 o 15 9 0 26.18 40.26 18.09 o 16 9 0 510.94 545.37 24.23 o 17 9 0 59.11 71.10 24.93 o 18 9 0 110.56 76.28 36.78 o 0 10 0 635.21 579.38 21.87 o 1 10 0 504.23 482.92 15.01 o 2 10 0 177.04 191.43 12.51 o 3 10 0 89.40 93.52 11.63 o 4 10 0 52.38 36.75 11.00 o 5 10 0 268.61 255.11 14.43 o 6 10 0 257.41 272.46 18.51 o 7 10 0 181.98 160.82 17.37 o 8 10 0 8.64 17.06 15.91 o 9 10 0 92.31 87.78 17.19 o 10 10 0 43.78 55.20 20.92 o 11 10 0 207.13 218.59 22.90 o 12 10 0 6.95 12.66 19.53 o 13 10 0 149.45 185.27 22.70 o 14 10 0 244.65 253.40 23.16 o 1 11 0 2.83 0.28 12.12 o 2 11 0 37.33 39.32 11.61 o 3 11 0 172.08 176.09 14.53 o 4 11 0 62.94 51.27 14.11 o 5 11 0 57.32 45.52 15.85 o 6 11 0 50.43 68.08 16.90 o 7 11 0 332.69 392.88 21.45 o 8 11 0 493.10 518.76 23.22 o 9 11 0 129.12 189.66 19.83 o 10 11 0 184.78 200.20 24.56 o 11 11 0 662.22 705.31 28.77 o 12 11 0 44.53 79.53 50.72 o 0 12 0 230.04 207.38 24.60 o 1 12 0 42.31 68.53 13.44 o 2 12 0 11.87 12.50 14.67 o 3 12 0 6.17 3.38 14.86 o 4 12 0 115.06 118.98 18.20 o 5 12 0 398.06 446.17 23.01 o 6 12 0 51.84 55.50 18.93 o 7 12 0 6.88 9.92 20.81 o 8 12 0 628.54 687.98 33.71 o 9 12 0 168.34 157.26 39.08 o -25 0 1 66.10 66.58 36.54 o -24 0 1 375.65 402.26 37.37 o -23 0 1 10.56 24.36 22.60 o -22 0 1 11.17 10.74 20.51 o -21 0 1 242.14 213.12 23.83 o -20 0 1 696.44 634.63 28.25 o -19 0 1 239.16 267.77 22.83 o -18 0 1 978.88 1010.01 29.99 o -17 0 1 2305.65 2292.61 44.72 o -16 0 1 164.03 145.78 18.95 o -15 0 1 317.87 306.78 19.34 o -14 0 1 21.21 21.51 10.66 o -13 0 1 107.79 97.83 10.77 o -12 0 1 28.86 8.99 9.16 o -11 0 1 471.81 533.34 13.41 o -10 0 1 740.35 775.85 14.31 o -9 0 1 5511.64 5348.11 58.44 o -8 0 1 31649.34 33542.73 114.62 o -7 0 1 717.91 668.49 13.49 o -6 0 1 179.59 210.94 7.30 o -5 0 1 5754.79 6380.19 99.34 o -4 0 1 7800.62 7749.72 104.39 o 3 0 1 1239.05 1119.22 10.04 o 4 0 1 5549.29 6106.49 41.11 o 5 0 1 9161.46 9209.07 50.05 o 6 0 1 7113.12 8089.95 38.00 o 7 0 1 7054.27 7423.94 41.93 o 8 0 1 162.25 241.38 10.24 o 9 0 1 11028.25 12372.85 52.24 o 10 0 1 5.39 7.88 7.72 o 11 0 1 540.07 493.83 11.72 o 12 0 1 194.44 224.99 11.25 o 13 0 1 908.07 946.73 16.97 o 14 0 1 186.07 218.73 12.69 o 15 0 1 448.85 415.93 14.53 o 16 0 1 174.03 205.43 20.72 o 17 0 1 327.94 291.62 22.18 o 18 0 1 304.54 236.89 22.25 o 19 0 1 1.99 6.25 20.00 o 20 0 1 443.69 402.65 25.55 o 21 0 1 308.24 281.42 24.69 o 22 0 1 129.47 181.84 22.91 o 23 0 1 3.31 2.87 22.38 o 24 0 1 4.15 9.29 25.26 o -25 1 1 267.00 293.49 30.39 o -24 1 1 0.13 7.67 16.47 o -23 1 1 67.10 69.04 16.71 o -22 1 1 46.03 49.86 16.88 o -21 1 1 369.06 409.43 18.21 o -20 1 1 247.89 236.87 15.68 o -19 1 1 1128.07 1160.04 22.51 o -18 1 1 114.92 114.79 13.77 o -17 1 1 1602.24 1457.00 22.94 o -16 1 1 2064.65 2048.02 25.16 o -15 1 1 673.95 710.58 14.73 o -14 1 1 71.72 100.52 9.65 o -13 1 1 1053.89 981.84 12.74 o -12 1 1 195.01 181.43 7.37 o -11 1 1 2861.12 3100.96 16.84 o -10 1 1 2069.58 2267.19 13.42 o -9 1 1 4295.86 4502.72 24.78 o -8 1 1 6824.80 7343.75 35.62 o -7 1 1 213.38 259.04 6.31 o -6 1 1 2021.84 1891.57 10.90 o -5 1 1 18035.95 19894.65 42.48 o -4 1 1 5041.18 5932.63 35.85 o -3 1 1 782.43 1080.05 6.83 o -2 1 1 2890.94 1671.92 122.09 o 2 1 1 9348.87 9695.92 78.50 o 3 1 1 5335.35 5161.38 19.07 o 4 1 1 554.75 429.19 5.87 o 5 1 1 3836.85 3610.55 19.23 o 6 1 1 1034.13 1034.89 8.87 o 7 1 1 159.63 159.40 5.77 o 8 1 1 4744.61 4819.26 24.08 o 9 1 1 2853.37 2788.92 17.57 o 10 1 1 528.36 509.76 8.82 o 11 1 1 934.82 1006.10 11.34 o 12 1 1 332.84 324.23 8.81 o 13 1 1 354.43 387.78 8.89 o 14 1 1 1847.78 1869.91 16.62 o 15 1 1 1168.82 1198.43 15.99 o 16 1 1 2439.81 2324.42 22.74 o 17 1 1 32.01 50.39 11.51 o 18 1 1 59.76 74.79 14.29 o 19 1 1 1747.09 1802.98 27.58 o 20 1 1 77.78 93.35 14.76 o 21 1 1 17.92 18.49 15.02 o 22 1 1 75.36 66.99 15.95 o 23 1 1 59.77 74.04 17.15 o 24 1 1 507.19 565.47 25.28 o -25 2 1 61.95 63.68 44.84 o -24 2 1 243.19 268.77 20.73 o -23 2 1 513.20 597.00 24.52 o -22 2 1 200.85 193.41 18.94 o -21 2 1 24.75 22.91 15.83 o -20 2 1 334.55 338.15 17.06 o -19 2 1 984.62 909.87 20.81 o -18 2 1 129.63 126.91 13.74 o -17 2 1 528.28 472.38 16.24 o -16 2 1 1737.46 1826.31 21.53 o -15 2 1 1015.69 1007.97 15.27 o -14 2 1 440.69 461.07 10.89 o -13 2 1 217.51 234.50 9.06 o -12 2 1 644.20 631.42 9.29 o -11 2 1 3193.83 3309.46 18.97 o -10 2 1 1733.11 1821.40 14.63 o -9 2 1 277.36 303.56 8.05 o -8 2 1 2308.49 2212.11 27.85 o -7 2 1 403.45 393.18 6.06 o -6 2 1 5508.19 5611.78 16.30 o -5 2 1 6596.63 6924.46 32.95 o -4 2 1 11409.06 12565.78 55.99 o -3 2 1 1610.38 1857.81 8.57 o -2 2 1 13797.38 14850.61 72.02 o -1 2 1 3646.45 3274.39 13.88 o 0 2 1 2709.17 2483.98 18.19 o 1 2 1 15270.85 16867.61 85.08 o 2 2 1 3935.47 4171.17 22.73 o 3 2 1 11321.77 12103.81 45.64 o 4 2 1 5226.76 5720.29 38.69 o 5 2 1 4852.39 5226.74 18.96 o 6 2 1 7415.01 8091.27 20.17 o 7 2 1 10288.55 10417.86 24.61 o 8 2 1 47.22 47.50 5.51 o 9 2 1 338.19 321.50 7.18 o 10 2 1 223.00 173.95 6.73 o 11 2 1 934.09 873.59 10.67 o 12 2 1 575.71 621.77 11.73 o 13 2 1 387.94 395.49 10.87 o 14 2 1 589.07 614.41 12.76 o 15 2 1 325.08 307.57 11.30 o 16 2 1 754.36 737.89 14.52 o 17 2 1 730.19 716.26 14.73 o 18 2 1 69.08 69.78 12.03 o 19 2 1 299.54 312.51 16.94 o 20 2 1 418.01 428.35 18.29 o 21 2 1 280.98 328.97 18.27 o 22 2 1 13.14 21.95 15.85 o 23 2 1 17.82 16.63 20.26 o 24 2 1 746.42 867.86 49.45 o -25 3 1 89.32 82.49 45.74 o -24 3 1 51.12 39.48 19.64 o -23 3 1 190.70 208.51 23.03 o -22 3 1 279.41 285.57 23.05 o -21 3 1 231.89 237.10 22.20 o -20 3 1 25.20 21.31 14.39 o -19 3 1 336.61 363.03 18.56 o -18 3 1 1267.07 1157.86 21.74 o -17 3 1 26.46 30.00 10.90 o -16 3 1 1535.57 1476.06 20.20 o -15 3 1 1511.67 1440.85 19.26 o -14 3 1 1283.17 1243.40 15.16 o -13 3 1 2160.33 2157.14 18.63 o -12 3 1 296.61 297.07 9.54 o -11 3 1 1306.78 1452.87 14.49 o -10 3 1 1571.55 1634.19 14.40 o -9 3 1 3036.36 3208.62 16.04 o -8 3 1 680.33 656.70 8.27 o -7 3 1 993.73 968.99 9.03 o -6 3 1 10621.38 10703.44 47.22 o -5 3 1 2981.96 3124.09 12.76 o -4 3 1 2655.12 2652.45 10.53 o -3 3 1 3289.40 3415.15 15.39 o -2 3 1 394.40 370.56 5.10 o -1 3 1 1917.93 1957.49 13.77 o 0 3 1 2995.42 2835.58 18.59 o 1 3 1 1224.61 1215.59 10.68 o 2 3 1 3745.95 3624.95 20.31 o 3 3 1 2612.25 2729.69 14.56 o 4 3 1 1675.44 1847.38 9.07 o 5 3 1 5732.64 5532.34 56.95 o 6 3 1 741.39 713.07 9.29 o 7 3 1 981.99 989.50 10.89 o 8 3 1 1816.15 1905.27 13.97 o 9 3 1 38.48 36.06 6.36 o 10 3 1 1242.01 1269.56 13.04 o 11 3 1 839.19 836.68 13.07 o 12 3 1 2191.17 2094.34 18.14 o 13 3 1 1116.93 1145.70 15.06 o 14 3 1 219.01 213.83 10.47 o 15 3 1 2279.22 2237.64 22.64 o 16 3 1 723.56 748.86 14.77 o 17 3 1 268.17 259.19 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