#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222448.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_2222448_Fobs loop_ _publ_author_name 'Tafeenko, Viktor A.' 'Aslanov, Leonid A.' 'Proskurnina, Marina V.' 'Sosonyuk, Sergei E.' 'Khlevin, Dmitrii A.' _publ_section_title ; 3-exo-Chloro-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diol chloroform 0.33-solvate ; _journal_coeditor_code SI2178 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1580 _journal_volume 65 _journal_year 2009 _space_group_IT_number 160 _symmetry_space_group_name_Hall 'R 3 -2"' _symmetry_space_group_name_H-M 'R 3 m :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 18.6869 _cell_length_b 18.6869 _cell_length_c 6.8723 _exptl_crystal_F_000 1002.00 _reflns_d_resolution_high 0.8113 _[local]_cod_data_source_file si2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aslanov in R 3 m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-y, -x, z' '-x+y, -x, z' 'x, x-y, z' '-x+y, y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 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 1 -8 19.26 32.72 5.58 o 0 2 -8 227.51 385.85 14.25 o -2 3 -8 140.37 229.02 15.30 o -4 4 -8 19.99 31.54 5.12 o -1 4 -8 18.69 28.48 9.00 o -3 5 -8 61.00 83.36 4.20 o 0 5 -8 208.89 275.96 17.80 o -5 6 -8 83.95 122.74 9.01 o -2 6 -8 94.89 122.05 6.32 o -4 7 -8 80.25 104.37 4.09 o -1 7 -8 52.88 44.13 3.29 o 0 1 -7 45.89 84.96 6.29 o -2 2 -7 509.65 800.33 20.13 o -1 3 -7 61.94 78.86 6.21 o -3 4 -7 9.69 22.93 11.29 o 0 4 -7 62.43 87.31 5.92 o -5 5 -7 362.02 557.86 16.12 o -2 5 -7 128.37 201.25 7.64 o -4 6 -7 20.93 47.48 5.55 o -1 6 -7 31.80 45.89 6.64 o -6 7 -7 238.11 398.71 9.29 o -3 7 -7 592.41 933.10 53.80 o 0 7 -7 452.90 684.62 11.77 o -8 8 -7 610.23 877.20 16.69 o -5 8 -7 129.50 174.29 6.85 o -2 8 -7 6.46 16.34 3.94 o -7 9 -7 178.07 275.30 9.17 o -4 9 -7 378.77 563.74 10.06 o -1 9 -7 4.52 7.01 3.72 o -9 10 -7 24.17 30.84 3.66 o -6 10 -7 26.33 45.82 5.82 o -3 10 -7 5.59 6.06 3.53 o 0 10 -7 146.08 174.26 7.18 o -11 11 -7 201.89 279.10 7.63 o -8 11 -7 21.43 38.03 5.59 o -5 11 -7 295.84 398.60 15.02 o -2 11 -7 167.19 226.44 22.99 o -10 12 -7 168.54 188.04 4.57 o -7 12 -7 157.95 215.68 5.46 o -4 12 -7 26.65 40.54 5.20 o 0 0 -6 1433.01 1934.11 32.43 o -1 2 -6 57.76 69.31 7.36 o -3 3 -6 2222.94 3221.25 39.77 o 0 3 -6 34.77 53.57 8.12 o -2 4 -6 848.28 1155.60 17.91 o -4 5 -6 1055.17 1485.60 21.81 o -1 5 -6 560.32 778.68 14.96 o -6 6 -6 790.74 1176.69 24.54 o -3 6 -6 71.33 102.89 6.75 o 0 6 -6 597.02 948.84 16.02 o -5 7 -6 94.15 132.45 7.28 o -2 7 -6 80.24 87.83 7.53 o -7 8 -6 121.73 169.11 9.87 o -4 8 -6 678.71 980.08 15.63 o -1 8 -6 250.62 350.41 10.43 o -9 9 -6 897.26 1255.26 23.17 o -6 9 -6 407.21 566.37 12.08 o -3 9 -6 356.87 437.26 12.00 o 0 9 -6 77.79 108.67 13.25 o -8 10 -6 90.85 85.96 7.75 o -5 10 -6 82.59 118.61 10.40 o -2 10 -6 25.07 43.91 8.87 o -10 11 -6 66.23 76.32 5.18 o -7 11 -6 585.89 833.34 24.95 o -4 11 -6 120.15 169.83 7.22 o -1 11 -6 84.32 108.71 11.76 o -12 12 -6 273.43 403.04 11.53 o -9 12 -6 229.03 303.62 17.99 o -6 12 -6 42.84 54.90 5.37 o -3 12 -6 300.37 380.53 14.73 o 0 12 -6 28.58 29.97 5.85 o -11 13 -6 608.01 811.63 10.95 o -8 13 -6 334.70 484.58 11.14 o -5 13 -6 498.14 671.92 11.11 o -2 13 -6 281.53 388.27 25.23 o -13 14 -6 67.10 102.72 3.94 o -10 14 -6 34.35 30.38 3.82 o -7 14 -6 59.30 63.56 4.60 o -4 14 -6 95.73 129.78 5.15 o -1 14 -6 111.23 119.86 13.65 o -12 15 -6 166.77 200.36 4.79 o -9 15 -6 301.04 432.13 9.78 o -6 15 -6 77.53 114.55 8.85 o -3 15 -6 33.35 51.80 5.72 o -8 16 -6 20.67 23.88 3.79 o -1 1 -5 107.72 131.31 9.93 o 0 2 -5 7393.63 9856.63 62.93 o -2 3 -5 420.43 578.09 16.36 o -4 4 -5 102.07 100.00 9.54 o -1 4 -5 422.24 532.38 11.66 o -3 5 -5 1105.82 1486.54 31.92 o 0 5 -5 3816.95 4855.32 86.78 o -5 6 -5 743.36 890.50 14.84 o -2 6 -5 1114.32 1456.68 18.54 o -7 7 -5 4919.33 6416.54 55.21 o -4 7 -5 251.74 326.30 15.94 o -1 7 -5 199.49 291.69 9.71 o -6 8 -5 43.92 67.26 6.08 o -3 8 -5 227.26 275.82 9.27 o 0 8 -5 1085.55 1352.58 43.24 o -8 9 -5 579.71 767.43 13.94 o -5 9 -5 845.63 1049.34 27.20 o -2 9 -5 653.53 828.76 16.87 o -10 10 -5 41.20 52.30 7.79 o -7 10 -5 11.54 20.86 13.61 o -4 10 -5 457.64 599.88 12.66 o -1 10 -5 71.80 84.40 6.54 o -9 11 -5 608.52 774.03 25.45 o -6 11 -5 217.06 280.38 27.27 o -3 11 -5 46.34 63.85 7.06 o 0 11 -5 1252.92 1563.68 40.03 o -11 12 -5 423.05 570.17 20.12 o -8 12 -5 783.04 1048.64 15.76 o -5 12 -5 827.22 1042.89 16.32 o -2 12 -5 41.56 63.10 5.96 o -13 13 -5 522.09 610.59 15.91 o -10 13 -5 305.51 432.09 36.70 o -7 13 -5 636.89 762.17 13.52 o -4 13 -5 55.15 66.31 6.88 o -1 13 -5 205.63 252.18 24.99 o -12 14 -5 100.53 131.23 9.54 o -9 14 -5 260.58 344.66 9.25 o -6 14 -5 379.33 429.57 9.99 o -3 14 -5 53.12 65.42 5.41 o 0 14 -5 217.54 302.96 16.35 o -14 15 -5 177.50 173.06 6.25 o -11 15 -5 186.50 228.68 7.81 o -8 15 -5 294.31 335.04 10.18 o -5 15 -5 72.81 74.17 5.22 o -2 15 -5 103.33 120.54 9.01 o -16 16 -5 127.71 131.77 5.59 o -13 16 -5 469.66 582.40 8.89 o -10 16 -5 48.99 68.04 4.97 o -7 16 -5 508.36 637.21 25.30 o -4 16 -5 347.25 419.84 18.84 o -1 16 -5 35.73 43.79 4.36 o -15 17 -5 104.56 113.91 3.69 o -12 17 -5 26.46 39.60 3.70 o -9 17 -5 221.88 268.29 6.48 o -6 17 -5 9.02 18.20 3.59 o -3 17 -5 77.40 88.92 9.71 o -11 18 -5 150.66 166.98 9.46 o -8 18 -5 55.66 71.59 5.58 o -5 18 -5 309.33 256.68 43.43 o 0 1 -4 2789.24 3308.74 22.09 o -2 2 -4 8023.67 10090.12 55.47 o -1 3 -4 1250.43 1555.22 68.81 o -3 4 -4 1431.38 1766.46 16.63 o 0 4 -4 6020.81 7078.73 391.12 o -5 5 -4 1047.60 1268.70 20.91 o -2 5 -4 593.57 753.83 11.63 o -4 6 -4 2803.46 3489.60 26.69 o -1 6 -4 1008.51 1111.18 30.29 o -6 7 -4 224.12 230.87 8.45 o -3 7 -4 4140.95 4976.75 61.90 o 0 7 -4 3959.57 4703.11 112.15 o -8 8 -4 2573.10 3003.66 34.55 o -5 8 -4 1462.26 1610.78 38.37 o -2 8 -4 809.98 917.18 13.81 o -7 9 -4 1142.18 1308.91 51.55 o -4 9 -4 2947.51 3440.46 86.20 o -1 9 -4 828.64 969.48 27.02 o -9 10 -4 135.25 154.57 7.61 o -6 10 -4 1029.39 1253.39 16.82 o -3 10 -4 114.89 145.89 7.47 o 0 10 -4 794.21 867.90 15.19 o -11 11 -4 2785.45 3516.80 40.08 o -8 11 -4 474.40 482.39 16.89 o -5 11 -4 144.53 142.54 13.68 o -2 11 -4 1974.95 2276.44 44.90 o -10 12 -4 752.62 833.97 20.96 o -7 12 -4 961.54 1130.76 28.07 o -4 12 -4 314.55 351.91 10.14 o -1 12 -4 165.84 184.26 8.37 o -12 13 -4 71.10 72.18 6.25 o -9 13 -4 624.73 744.11 13.97 o -6 13 -4 1653.94 2155.10 22.77 o -3 13 -4 121.64 144.13 15.23 o 0 13 -4 785.22 914.52 33.68 o -14 14 -4 569.56 579.78 15.72 o -11 14 -4 30.49 30.97 5.27 o -8 14 -4 534.39 638.06 12.44 o -5 14 -4 586.78 650.15 23.72 o -2 14 -4 463.48 503.09 20.86 o -13 15 -4 528.47 652.17 13.42 o -10 15 -4 430.97 502.47 10.93 o -7 15 -4 519.81 596.88 13.07 o -4 15 -4 384.54 410.72 32.15 o -1 15 -4 736.39 804.08 38.52 o -15 16 -4 70.24 81.36 6.35 o -12 16 -4 34.10 43.29 4.51 o -9 16 -4 1084.98 1173.04 15.81 o -6 16 -4 16.73 33.92 19.88 o -3 16 -4 372.68 416.73 29.24 o 0 16 -4 494.56 523.56 36.97 o -17 17 -4 171.09 197.09 7.09 o -14 17 -4 39.27 36.09 4.48 o -11 17 -4 35.14 37.02 6.29 o -8 17 -4 188.09 226.24 7.43 o -5 17 -4 710.96 786.55 40.46 o -2 17 -4 44.19 44.47 4.25 o -16 18 -4 180.51 206.25 4.92 o -13 18 -4 427.18 490.26 8.64 o -10 18 -4 18.66 18.83 4.93 o -7 18 -4 291.62 345.23 19.44 o -4 18 -4 88.46 127.08 17.31 o -1 18 -4 6.10 11.16 4.07 o -15 19 -4 35.65 44.45 3.00 o -12 19 -4 446.53 507.36 13.60 o -9 19 -4 2.54 6.71 3.24 o -6 19 -4 281.57 313.69 27.65 o -11 20 -4 407.32 469.13 40.11 o -8 20 -4 240.12 253.81 36.19 o 0 0 -3 62921.12 74403.77 678.81 o -1 2 -3 69.89 101.39 4.54 o -3 3 -3 6641.06 7496.02 38.64 o 0 3 -3 4157.61 4480.35 231.42 o -2 4 -3 1449.21 1628.71 54.86 o -4 5 -3 14647.11 15820.47 223.55 o -1 5 -3 2036.08 2521.69 107.35 o -6 6 -3 4417.76 5250.53 37.37 o -3 6 -3 259.66 287.00 13.85 o 0 6 -3 6990.93 7685.53 269.78 o -5 7 -3 1433.47 1368.33 13.89 o -2 7 -3 6017.04 6457.65 29.79 o -7 8 -3 2110.71 2231.86 58.37 o -4 8 -3 2275.93 2595.23 101.47 o -1 8 -3 2148.00 2341.17 93.03 o -9 9 -3 2064.99 2218.17 28.00 o -6 9 -3 526.10 649.02 29.69 o -3 9 -3 1582.96 1666.87 27.19 o 0 9 -3 3217.67 3585.67 105.34 o -8 10 -3 1306.66 1363.04 15.91 o -5 10 -3 1518.43 1623.94 24.89 o -2 10 -3 1567.75 1744.53 18.23 o -10 11 -3 281.79 269.23 8.99 o -7 11 -3 4276.80 4756.17 88.59 o -4 11 -3 353.47 438.42 23.13 o -1 11 -3 144.23 166.13 7.46 o -12 12 -3 1882.69 2265.40 32.15 o -9 12 -3 2615.45 2828.50 33.14 o -6 12 -3 1228.47 1320.87 17.14 o -3 12 -3 309.06 353.95 10.07 o 0 12 -3 1665.61 1923.63 53.86 o -11 13 -3 1442.94 1587.23 34.64 o -8 13 -3 940.09 1064.59 16.84 o -5 13 -3 4205.46 4542.17 79.60 o -2 13 -3 3294.51 3496.97 260.36 o -13 14 -3 709.01 803.69 20.64 o -10 14 -3 119.39 116.19 8.82 o -7 14 -3 1984.02 2105.55 45.37 o -4 14 -3 915.03 1041.16 16.06 o -1 14 -3 174.18 180.73 19.63 o -15 15 -3 390.30 442.56 14.34 o -12 15 -3 1555.11 1629.27 20.53 o -9 15 -3 258.41 272.26 9.30 o -6 15 -3 515.03 532.52 36.73 o -3 15 -3 487.08 525.97 12.04 o 0 15 -3 866.66 870.59 55.14 o -14 16 -3 358.87 380.84 9.57 o -11 16 -3 157.05 170.26 9.36 o -8 16 -3 48.91 45.71 7.61 o -5 16 -3 556.58 625.21 13.36 o -2 16 -3 182.12 172.71 14.85 o -16 17 -3 369.53 345.02 17.30 o -13 17 -3 165.64 200.86 12.29 o -10 17 -3 92.73 107.13 6.57 o -7 17 -3 68.68 76.03 7.70 o -4 17 -3 969.57 1024.49 64.80 o -1 17 -3 5.42 4.72 4.19 o -18 18 -3 19.51 16.83 4.49 o -15 18 -3 50.43 60.60 6.93 o -12 18 -3 340.69 373.17 9.05 o -9 18 -3 565.29 623.35 29.06 o -6 18 -3 7.47 13.76 4.50 o -3 18 -3 381.40 359.70 11.37 o 0 18 -3 406.04 421.26 68.91 o -17 19 -3 96.76 103.51 4.07 o -14 19 -3 106.14 139.39 10.30 o -11 19 -3 164.54 172.51 8.04 o -8 19 -3 738.95 785.86 50.10 o -5 19 -3 172.65 202.91 32.82 o -2 19 -3 7.08 19.10 3.49 o -16 20 -3 334.17 334.85 11.27 o -13 20 -3 29.95 25.41 3.65 o -10 20 -3 116.57 114.76 5.06 o -7 20 -3 406.19 437.00 31.95 o -4 20 -3 168.98 149.23 28.70 o -12 21 -3 77.50 81.52 3.84 o -9 21 -3 189.72 183.10 13.40 o -1 1 -2 10770.80 12020.06 198.23 o 0 2 -2 18541.33 21073.45 901.05 o -2 3 -2 6454.86 6712.65 215.04 o -4 4 -2 11524.21 11568.31 217.74 o -1 4 -2 1839.66 1854.47 85.46 o -3 5 -2 19350.67 20129.78 210.72 o 0 5 -2 19304.40 20453.31 1465.11 o -5 6 -2 3886.55 4290.48 138.53 o -2 6 -2 67.85 98.35 4.00 o -7 7 -2 22567.52 24172.00 394.31 o -4 7 -2 271.66 295.13 6.09 o -1 7 -2 4914.86 5074.47 209.47 o -6 8 -2 4307.13 4432.24 146.04 o -3 8 -2 1273.55 1390.97 14.83 o 0 8 -2 4401.69 4571.51 25.14 o -8 9 -2 1763.77 2059.48 16.85 o -5 9 -2 2579.74 2812.41 58.91 o -2 9 -2 8361.69 8271.25 96.94 o -10 10 -2 1335.78 1359.09 21.69 o -7 10 -2 3588.38 3712.85 109.23 o -4 10 -2 843.31 869.47 52.26 o -1 10 -2 135.66 121.98 6.05 o -9 11 -2 2769.62 2669.50 46.00 o -6 11 -2 6905.45 7117.80 157.86 o -3 11 -2 808.53 841.11 12.42 o 0 11 -2 226.60 262.96 8.39 o -11 12 -2 160.48 168.42 7.11 o -8 12 -2 6408.95 6716.41 126.91 o -5 12 -2 5532.60 5710.17 46.17 o -2 12 -2 142.44 136.47 6.81 o -13 13 -2 7163.89 7437.00 58.07 o -10 13 -2 481.07 558.17 28.62 o -7 13 -2 277.04 296.26 8.93 o -4 13 -2 2173.10 2234.70 43.04 o -1 13 -2 1107.15 1101.97 16.74 o -12 14 -2 692.93 741.61 14.28 o -9 14 -2 2349.84 2381.47 34.59 o -6 14 -2 280.53 296.68 13.78 o -3 14 -2 1360.09 1396.82 58.85 o 0 14 -2 2346.75 2355.22 117.46 o -14 15 -2 235.88 235.43 9.62 o -11 15 -2 698.95 723.46 13.26 o -8 15 -2 4601.72 4713.35 104.60 o -5 15 -2 168.59 172.95 7.89 o -2 15 -2 6.58 17.59 10.82 o -16 16 -2 116.35 113.85 9.09 o -13 16 -2 833.59 899.74 60.03 o -10 16 -2 593.62 592.83 12.28 o -7 16 -2 157.24 166.73 20.81 o -4 16 -2 1585.24 1678.36 71.81 o -1 16 -2 316.43 320.71 20.33 o -15 17 -2 131.51 136.45 6.57 o -12 17 -2 816.10 825.12 14.09 o -9 17 -2 684.91 666.87 33.86 o -6 17 -2 424.86 458.80 11.33 o -3 17 -2 55.42 50.11 6.55 o 0 17 -2 955.45 929.15 74.70 o -17 18 -2 61.56 89.74 5.13 o -14 18 -2 19.01 9.92 4.64 o -11 18 -2 570.49 628.51 27.77 o -8 18 -2 3.17 -3.72 5.27 o -5 18 -2 417.33 418.57 29.87 o -2 18 -2 60.37 78.67 6.41 o -19 19 -2 462.29 459.37 9.78 o -16 19 -2 43.22 47.26 4.33 o -13 19 -2 779.33 820.00 39.78 o -10 19 -2 46.00 58.18 5.43 o -7 19 -2 1400.70 1453.30 49.30 o -4 19 -2 301.84 254.84 17.37 o -1 19 -2 192.27 203.96 27.69 o -18 20 -2 525.01 528.39 14.89 o -15 20 -2 635.90 697.87 26.58 o -12 20 -2 200.87 232.51 9.40 o -9 20 -2 60.00 54.55 4.83 o -6 20 -2 644.50 677.51 39.13 o -3 20 -2 232.41 229.99 32.52 o -17 21 -2 6.78 7.20 2.50 o -14 21 -2 116.10 115.78 9.11 o -11 21 -2 161.42 158.96 7.42 o -8 21 -2 182.01 160.07 5.36 o -5 21 -2 60.89 65.92 6.70 o -13 22 -2 35.07 35.32 2.94 o -10 22 -2 116.22 109.53 4.07 o 0 1 -1 3674.22 3971.54 96.87 o -2 2 -1 10189.60 11113.78 150.24 o -1 3 -1 47371.83 47637.12 3783.60 o -3 4 -1 9118.58 9044.14 164.91 o 0 4 -1 66341.31 70502.60 6627.03 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