#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181058 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213880.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_2213880_Fobs loop_ _publ_author_name 'Kotlyar, Sergei A.' 'Shishkina, Svetlana V.' 'Shishkin, Oleg V.' 'Grygorash, Ruslan Ya.' 'Pluzhnik-Gladyr, Sergei M.' 'Kamalov, Gerbert L.' _publ_section_title ; 2,17-Dibromo-6,7,9,10,12,13-hexahydrodibenzo[b,e][1,4,7,10,13]pentaoxacyclopentadecin monohydrate ; _journal_coeditor_code LH2381 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2904 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.245 _cell_angle_gamma 90.000 _cell_length_a 10.0120 _cell_length_b 26.8500 _cell_length_c 7.0310 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file lh2381Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kam78 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.75 _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+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 2 0 0 2767.04 2309.39 52.64 o 3 0 0 30841.74 28777.89 196.07 o 4 0 0 6568.84 6716.57 129.22 o 5 0 0 4861.81 4424.71 126.52 o 7 0 0 508.91 216.76 65.47 o 9 0 0 3383.35 3587.47 156.09 o 10 0 0 2893.42 3482.90 120.87 o 11 0 0 3420.38 3889.84 196.96 o 12 0 0 1127.93 1636.13 193.10 o 2 1 0 685.07 648.49 37.39 o 3 1 0 60.39 7.07 39.08 o 4 1 0 6890.24 4132.10 3163.53 o 5 1 0 4228.69 3780.16 100.24 o 6 1 0 467.12 285.69 42.56 o 7 1 0 6350.33 6516.13 161.46 o 8 1 0 1250.09 1086.66 63.19 o 9 1 0 205.97 93.14 33.17 o 10 1 0 1317.62 1465.24 69.70 o 11 1 0 22.15 18.20 28.96 o 12 1 0 733.92 680.84 140.12 o 2 2 0 1042.87 1069.33 28.24 o 3 2 0 3256.08 3249.07 74.58 o 4 2 0 455.86 426.12 71.68 o 5 2 0 14285.83 13538.35 273.95 o 6 2 0 16510.59 16268.29 119.35 o 7 2 0 1504.86 1049.43 74.99 o 8 2 0 2692.83 2717.07 93.69 o 9 2 0 3767.47 4209.01 145.23 o 10 2 0 2451.88 2665.27 79.62 o 11 2 0 3.37 14.35 26.96 o 12 2 0 377.35 408.01 113.26 o 1 3 0 78.41 31.25 14.63 o 2 3 0 7.00 17.83 11.79 o 3 3 0 14402.28 13337.95 128.77 o 4 3 0 3717.04 3174.98 126.59 o 5 3 0 1423.81 1314.49 93.20 o 6 3 0 1435.78 1176.93 49.06 o 7 3 0 6811.53 6890.61 107.21 o 8 3 0 2448.51 2664.43 88.93 o 9 3 0 2133.15 2118.60 84.17 o 10 3 0 876.45 682.22 100.27 o 11 3 0 2194.21 2576.27 115.93 o 12 3 0 75.94 29.15 42.12 o 1 4 0 1540.31 1774.43 32.11 o 2 4 0 2333.55 2438.58 99.45 o 3 4 0 1099.22 957.88 37.36 o 4 4 0 5201.20 4790.17 155.12 o 5 4 0 767.47 774.67 43.31 o 6 4 0 13.95 20.59 15.52 o 7 4 0 11.19 11.17 14.96 o 8 4 0 597.25 496.09 60.87 o 9 4 0 298.47 116.54 56.91 o 10 4 0 166.08 16.92 84.44 o 11 4 0 934.25 945.70 85.24 o 12 4 0 208.61 130.79 61.78 o 1 5 0 16163.58 17661.97 344.01 o 2 5 0 28632.32 29738.34 183.65 o 3 5 0 11655.14 11445.92 170.78 o 4 5 0 5043.44 5062.55 194.55 o 5 5 0 232.20 199.94 32.09 o 6 5 0 1031.32 786.32 49.74 o 7 5 0 933.29 886.00 53.95 o 8 5 0 5102.70 5431.99 93.03 o 9 5 0 1426.40 1378.67 74.40 o 10 5 0 54.97 21.58 39.40 o 11 5 0 183.37 96.29 68.24 o 12 5 0 609.11 616.24 129.57 o 0 6 0 14946.81 16398.82 131.22 o 1 6 0 8383.69 9391.71 72.68 o 2 6 0 1227.38 1111.22 46.37 o 3 6 0 3823.18 4078.56 113.83 o 4 6 0 205.90 299.02 28.87 o 5 6 0 139.51 188.08 34.27 o 6 6 0 1433.65 1417.76 53.81 o 7 6 0 2.15 20.31 18.22 o 8 6 0 470.67 431.90 49.40 o 9 6 0 2.73 5.37 28.76 o 10 6 0 32.25 38.49 47.05 o 11 6 0 4.91 8.44 28.73 o 12 6 0 3.19 37.54 43.80 o 1 7 0 15598.07 16088.34 98.47 o 2 7 0 28322.70 29446.96 526.59 o 3 7 0 2312.08 2472.75 93.34 o 4 7 0 878.78 1132.20 44.66 o 5 7 0 15.07 29.30 17.22 o 6 7 0 36.13 23.17 16.43 o 7 7 0 294.23 166.61 37.93 o 8 7 0 1003.60 942.74 59.01 o 9 7 0 2215.33 2490.74 126.87 o 10 7 0 627.73 566.35 94.92 o 11 7 0 29.93 30.72 45.60 o 12 7 0 1222.15 1674.63 202.03 o 0 8 0 66950.06 68981.49 291.06 o 1 8 0 3578.83 3843.19 65.60 o 2 8 0 3717.25 4268.81 110.69 o 3 8 0 7280.93 8215.55 133.84 o 4 8 0 416.51 314.31 68.02 o 5 8 0 1156.85 1167.72 54.12 o 6 8 0 152.24 90.68 27.09 o 7 8 0 9.21 4.00 14.10 o 8 8 0 79.24 36.87 26.05 o 9 8 0 212.95 196.43 77.45 o 10 8 0 722.24 786.57 176.40 o 11 8 0 2607.25 3400.46 146.45 o 1 9 0 501.27 512.17 39.31 o 2 9 0 33.23 28.38 22.07 o 3 9 0 594.45 639.04 69.75 o 4 9 0 20139.53 22903.53 241.18 o 5 9 0 3220.56 3255.29 139.43 o 6 9 0 1792.29 1864.32 65.71 o 7 9 0 11361.60 11718.14 353.81 o 8 9 0 601.31 490.71 109.14 o 9 9 0 28.41 23.70 34.83 o 10 9 0 661.38 325.76 129.66 o 11 9 0 102.86 25.32 41.42 o 12 9 0 247.55 240.66 94.47 o 1 10 0 3478.82 3916.37 71.51 o 2 10 0 10133.23 10557.89 257.36 o 3 10 0 1839.00 1798.65 67.09 o 4 10 0 1185.80 923.48 82.99 o 5 10 0 13718.97 14477.42 213.11 o 6 10 0 12037.01 12738.84 231.25 o 7 10 0 3261.89 3267.89 201.48 o 8 10 0 3537.18 3969.87 172.95 o 9 10 0 6001.90 7233.29 254.15 o 10 10 0 1830.41 2153.53 234.25 o 11 10 0 150.48 90.77 55.52 o 12 10 0 26.28 21.90 44.85 o 1 11 0 17565.26 19175.09 191.55 o 2 11 0 3300.99 3324.61 129.32 o 3 11 0 487.76 437.37 43.92 o 4 11 0 5525.06 5927.48 140.67 o 5 11 0 1704.83 1695.39 110.93 o 6 11 0 26.07 32.84 41.05 o 7 11 0 2036.97 1992.04 167.09 o 8 11 0 756.42 523.69 124.80 o 9 11 0 50.04 40.57 63.68 o 10 11 0 1458.67 1562.08 119.34 o 11 11 0 15.38 15.44 40.33 o 12 11 0 275.61 158.20 63.00 o 1 12 0 9935.16 10497.05 109.17 o 2 12 0 19.55 24.15 22.21 o 3 12 0 12207.16 13321.05 136.29 o 4 12 0 5204.97 5150.19 137.70 o 5 12 0 170.01 92.31 68.44 o 6 12 0 733.29 726.72 112.73 o 7 12 0 839.22 750.66 143.08 o 8 12 0 2040.74 2219.43 156.95 o 9 12 0 108.75 108.93 81.89 o 10 12 0 1575.24 1820.68 127.49 o 11 12 0 2254.40 2636.25 204.27 o 1 13 0 8317.76 8731.41 103.24 o 2 13 0 18966.05 20752.88 149.89 o 3 13 0 856.63 681.43 55.24 o 4 13 0 730.36 741.00 97.00 o 5 13 0 1576.39 1642.48 117.42 o 6 13 0 43.91 12.49 31.46 o 7 13 0 146.02 130.53 88.44 o 8 13 0 111.78 23.39 45.81 o 9 13 0 298.66 306.86 146.39 o 10 13 0 639.20 778.95 168.12 o 11 13 0 185.51 135.64 137.70 o 0 14 0 446.96 477.68 77.40 o 1 14 0 4110.27 4651.92 86.47 o 2 14 0 1342.80 1268.24 251.64 o 3 14 0 1282.75 1487.87 68.25 o 4 14 0 803.08 738.45 115.21 o 5 14 0 6478.96 7090.07 192.62 o 6 14 0 3973.10 4458.93 164.12 o 7 14 0 149.30 30.91 47.05 o 8 14 0 11.22 2.69 40.29 o 9 14 0 1916.77 2380.65 196.89 o 10 14 0 1015.18 1025.10 185.92 o 11 14 0 0.28 17.74 48.96 o 1 15 0 1651.85 1697.69 72.17 o 2 15 0 1813.67 1910.34 68.18 o 3 15 0 1741.04 1727.73 73.88 o 4 15 0 2150.96 2159.13 123.01 o 5 15 0 435.04 324.87 94.10 o 6 15 0 756.14 628.28 121.07 o 7 15 0 5912.59 6484.15 202.69 o 8 15 0 816.14 1004.75 136.25 o 9 15 0 508.92 452.22 155.84 o 10 15 0 162.70 93.00 79.96 o 11 15 0 311.02 287.85 99.91 o 0 16 0 1367.50 1575.07 105.90 o 1 16 0 39.41 52.72 31.18 o 2 16 0 15.72 18.91 24.10 o 3 16 0 304.71 220.61 50.52 o 4 16 0 1150.60 1050.71 80.57 o 5 16 0 8.27 8.76 33.67 o 6 16 0 131.04 102.31 77.61 o 7 16 0 580.56 447.87 103.83 o 8 16 0 0.68 24.90 62.99 o 9 16 0 17.91 9.11 49.81 o 10 16 0 0.01 51.88 116.80 o 11 16 0 2.08 47.60 75.61 o 1 17 0 2733.89 2783.39 80.82 o 2 17 0 363.44 264.23 51.69 o 3 17 0 840.42 699.83 62.69 o 4 17 0 10622.90 11551.65 274.99 o 5 17 0 1918.23 2082.90 136.94 o 6 17 0 1516.28 1406.74 137.36 o 7 17 0 4347.74 4766.13 226.63 o 8 17 0 1596.17 1529.54 176.61 o 9 17 0 602.14 562.32 163.09 o 10 17 0 54.32 126.46 104.72 o 11 17 0 189.83 115.97 101.14 o 0 18 0 1036.39 1082.63 96.38 o 1 18 0 1419.82 1565.16 83.07 o 2 18 0 1679.91 1682.89 158.50 o 3 18 0 524.88 383.02 59.60 o 4 18 0 5715.76 6223.91 120.96 o 5 18 0 237.26 264.29 104.10 o 6 18 0 1605.84 1375.42 172.88 o 7 18 0 13.20 41.74 64.78 o 8 18 0 279.29 57.54 80.37 o 9 18 0 1043.43 1057.25 176.68 o 10 18 0 17.67 68.30 99.62 o 1 19 0 10598.90 10944.80 198.48 o 2 19 0 7352.13 7467.80 126.23 o 3 19 0 3971.69 3967.76 105.83 o 4 19 0 638.42 602.33 72.03 o 5 19 0 300.84 134.94 82.92 o 6 19 0 302.76 115.62 81.68 o 7 19 0 149.12 76.03 78.16 o 8 19 0 45.01 42.98 71.33 o 9 19 0 1016.09 1232.48 184.82 o 10 19 0 1027.18 1299.60 185.03 o 0 20 0 8754.45 9049.28 189.24 o 1 20 0 3162.18 3667.63 140.74 o 2 20 0 13.33 81.49 89.20 o 3 20 0 7325.00 7537.29 138.90 o 4 20 0 1216.04 1224.91 78.81 o 5 20 0 642.50 463.81 108.79 o 6 20 0 1600.69 1490.36 164.81 o 7 20 0 41.96 14.83 44.70 o 8 20 0 704.69 696.30 180.96 o 9 20 0 1.27 52.36 81.34 o 10 20 0 878.45 1108.99 207.03 o 1 21 0 4116.47 4235.13 157.57 o 2 21 0 998.02 914.94 155.50 o 3 21 0 331.80 296.26 90.00 o 4 21 0 3187.45 3110.48 138.36 o 5 21 0 324.75 132.18 89.68 o 6 21 0 1027.29 902.44 157.91 o 7 21 0 1236.88 1336.93 167.02 o 8 21 0 976.83 976.94 200.62 o 9 21 0 290.50 245.94 115.14 o 10 21 0 715.64 975.01 207.17 o 0 22 0 119.03 123.77 86.24 o 1 22 0 7.42 89.97 42.11 o 2 22 0 6369.25 6280.73 137.79 o 3 22 0 1170.20 1099.22 126.42 o 4 22 0 25.02 38.30 39.98 o 5 22 0 11304.23 12445.85 288.58 o 6 22 0 4982.69 5460.78 247.39 o 7 22 0 770.83 990.05 190.27 o 8 22 0 831.32 590.95 193.51 o 9 22 0 1330.38 1394.81 198.00 o 1 23 0 762.23 840.52 81.15 o 2 23 0 283.54 259.40 88.96 o 3 23 0 66.23 80.53 50.57 o 4 23 0 3810.17 3803.77 124.52 o 5 23 0 1167.49 1448.48 191.30 o 6 23 0 568.32 192.34 117.69 o 7 23 0 2347.72 2700.07 240.70 o 8 23 0 775.05 888.64 188.89 o 9 23 0 164.95 69.20 106.59 o 0 24 0 7874.03 7319.39 206.48 o 1 24 0 3681.35 3943.42 210.07 o 2 24 0 73.10 21.66 31.18 o 3 24 0 2248.97 2231.43 124.97 o 4 24 0 1530.48 1533.12 143.98 o 5 24 0 807.96 616.20 157.57 o 6 24 0 1.74 43.39 79.82 o 7 24 0 7.32 2.90 45.46 o 8 24 0 81.93 98.31 126.52 o 9 24 0 1.69 44.15 62.99 o 1 25 0 2549.91 2388.50 186.37 o 2 25 0 1385.17 1480.35 122.11 o 3 25 0 647.66 437.12 147.95 o 4 25 0 0.15 10.90 29.66 o 5 25 0 41.50 14.76 50.50 o 6 25 0 544.44 584.26 179.44 o 7 25 0 6.90 13.80 55.05 o 8 25 0 31.44 13.18 72.64 o 0 26 0 221.10 110.93 66.44 o 1 26 0 4.34 66.76 40.26 o 2 26 0 151.98 151.02 69.33 o 3 26 0 923.96 817.96 103.48 o 4 26 0 4.45 9.53 32.95 o 5 26 0 271.09 175.30 122.87 o 6 26 0 1756.86 1698.36 191.99 o 7 26 0 57.02 79.41 97.20 o 8 26 0 202.18 92.17 136.94 o 1 27 0 102.20 62.62 40.57 o 2 27 0 2261.92 2137.97 156.91 o 3 27 0 2546.67 2622.77 128.68 o 4 27 0 211.86 104.61 63.57 o 5 27 0 47.41 20.35 81.54 o 6 27 0 116.26 98.65 78.37 o 7 27 0 226.37 246.63 144.53 o 8 27 0 798.85 668.22 217.31 o 0 28 0 76.09 37.67 58.30 o 1 28 0 195.78 156.26 59.88 o 2 28 0 6.57 40.18 39.64 o 3 28 0 587.33 689.13 140.53 o 4 28 0 56.80 56.79 52.11 o 5 28 0 42.66 4.48 61.19 o 6 28 0 67.07 50.50 93.96 o 7 28 0 25.43 7.86 52.09 o 1 29 0 344.57 301.53 72.15 o 2 29 0 15.46 26.68 34.32 o 3 29 0 2857.21 2865.29 167.85 o 4 29 0 1951.57 1956.35 125.07 o 5 29 0 30.91 72.16 67.19 o 6 29 0 551.03 664.22 176.20 o 7 29 0 1924.39 1986.38 206.97 o 0 30 0 122.05 65.40 63.68 o 1 30 0 0.45 55.42 51.25 o 2 30 0 1388.29 1232.05 115.81 o 3 30 0 353.42 189.24 71.75 o 4 30 0 12.59 40.18 45.03 o 5 30 0 1983.19 1504.22 226.56 o 6 30 0 1552.42 1462.48 206.62 o 1 31 0 1630.32 1496.51 120.11 o 2 31 0 1143.58 1078.85 107.58 o 3 31 0 196.24 216.24 79.71 o 4 31 0 59.57 89.89 86.86 o 5 31 0 506.82 371.99 152.74 o 0 32 0 5378.17 5202.00 240.91 o 1 32 0 647.05 683.22 108.53 o 2 32 0 16.40 66.76 53.06 o 3 32 0 1384.50 1132.20 114.51 o 4 32 0 995.49 974.60 145.08 o 5 32 0 20.27 29.04 72.51 o 1 33 0 1135.92 1080.62 108.30 o 2 33 0 722.88 499.99 123.66 o 3 33 0 47.12 77.39 68.06 o 0 34 0 59.11 41.53 70.64 o 1 34 0 21.35 88.38 69.66 o 2 34 0 193.47 164.61 69.35 o -12 1 1 159.64 160.18 91.75 o -11 1 1 285.90 120.29 76.83 o -10 1 1 276.47 160.99 70.99 o -9 1 1 2646.52 2548.01 118.14 o -8 1 1 1295.13 442.04 495.82 o -7 1 1 1609.98 1634.70 39.49 o -6 1 1 179.95 166.73 24.80 o -5 1 1 850.81 754.23 29.90 o -4 1 1 17080.11 15671.73 426.24 o -3 1 1 12969.80 11618.88 174.58 o -2 1 1 2187.43 2124.30 46.02 o -1 1 1 176.89 163.42 40.50 o 1 1 1 22876.84 22900.37 544.22 o 2 1 1 9976.99 9617.08 92.91 o 3 1 1 1390.62 1064.71 34.16 o 4 1 1 746.69 629.40 61.33 o 5 1 1 1636.65 1311.82 73.95 o 6 1 1 1002.73 921.54 52.80 o 7 1 1 3245.66 3429.65 122.76 o 8 1 1 1882.32 1873.42 90.78 o 9 1 1 4.18 19.82 20.62 o 10 1 1 591.71 545.82 59.43 o 11 1 1 1670.42 1987.27 167.38 o 12 1 1 699.51 807.45 115.99 o -12 2 1 367.01 225.33 90.08 o -11 2 1 491.71 291.11 155.12 o -10 2 1 339.79 168.22 106.00 o -9 2 1 2.18 0.00 14.00 o -8 2 1 67.26 5.97 25.77 o -6 2 1 5276.27 5290.36 100.07 o -5 2 1 5616.51 5121.87 64.01 o -4 2 1 331.90 244.53 40.81 o -3 2 1 6765.97 6421.99 60.75 o -2 2 1 25547.52 23634.78 959.01 o -1 2 1 5362.99 5678.55 117.31 o 1 2 1 2579.77 2547.07 102.90 o 2 2 1 26871.83 26980.78 521.34 o 3 2 1 468.05 474.04 18.51 o 4 2 1 83.17 89.59 26.54 o 5 2 1 1638.52 1479.20 50.08 o 6 2 1 496.78 317.84 40.68 o 7 2 1 677.36 566.46 57.71 o 8 2 1 373.30 276.56 43.19 o 9 2 1 1884.57 2124.67 71.92 o 10 2 1 1685.52 1873.38 76.99 o 11 2 1 101.86 65.36 35.73 o 12 2 1 316.51 195.79 94.31 o -12 3 1 508.76 388.97 120.18 o -11 3 1 201.95 117.92 62.36 o -10 3 1 1789.84 605.01 936.00 o -9 3 1 4325.65 4911.89 151.15 o -8 3 1 3915.02 4048.55 93.42 o -6 3 1 4235.17 4062.86 104.03 o -5 3 1 11052.74 10757.19 275.95 o -4 3 1 356.77 270.32 101.69 o -3 3 1 123.03 113.28 23.23 o -2 3 1 908.67 822.66 63.50 o -1 3 1 6228.15 6245.28 309.81 o 0 3 1 1388.77 1607.46 45.81 o 1 3 1 11137.33 11702.83 327.97 o 2 3 1 44141.99 43659.75 1201.12 o 3 3 1 5116.65 4678.59 123.39 o 4 3 1 2577.86 2772.20 131.85 o 5 3 1 10113.55 10068.35 96.06 o 6 3 1 5398.46 5244.95 83.21 o 7 3 1 445.78 383.63 56.80 o 8 3 1 1327.38 1293.47 116.94 o 9 3 1 23.53 16.95 18.54 o 10 3 1 135.58 43.52 25.89 o 11 3 1 125.85 57.28 36.47 o 12 3 1 265.35 228.81 64.25 o -12 4 1 683.86 694.06 119.62 o -11 4 1 1443.98 1766.30 128.08 o -10 4 1 3441.08 4059.03 153.98 o -9 4 1 1199.41 1206.66 243.43 o -8 4 1 10417.52 10371.14 150.63 o -7 4 1 9813.73 10404.71 183.54 o -6 4 1 4319.83 4509.21 70.33 o -5 4 1 7052.02 7473.09 76.76 o -4 4 1 2615.51 2462.51 60.57 o -3 4 1 461.06 377.37 62.23 o -2 4 1 2762.33 2898.50 140.77 o -1 4 1 880.62 968.46 35.67 o 0 4 1 1115.93 1235.77 93.38 o 1 4 1 56979.38 59857.67 1026.52 o 2 4 1 1820.95 1507.47 63.68 o 3 4 1 9356.58 9352.92 293.44 o 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