#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:40:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181078 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/58/2215897.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_2215897_Fobs loop_ _publ_author_name 'Kakou-Yao, Rita' 'Abou, Akoun' 'Adjou, An\'e' 'Bany, Guy Euloge' 'Ebby, N'D\'ed\'e' _publ_section_title ; 3-(1H-Benzimidazol-2-ylsulfanyl)propan-1-ol ; _journal_coeditor_code FB2063 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4463 _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' _audit_creation_date 07-09-15 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 98.343(4) _cell_angle_gamma 90 _cell_length_a 7.1472(3) _cell_length_b 11.5574(6) _cell_length_c 12.5284(6) _cod_data_source_file fb2063Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 1 0 0 -0.10 0.00 1.71 x 5 0 0 10810.50 11703.12 233.20 o 6 0 0 1653.90 1679.30 46.80 o 7 0 0 23230.60 23515.12 437.90 o 8 0 0 3189.50 3295.81 93.70 o 9 0 0 2173.80 2077.34 89.70 o 1 1 0 246.20 0.00 39.10 x 2 1 0 150.20 143.08 5.30 o 3 1 0 243.20 133.28 7.70 o 4 1 0 10291.10 9685.53 176.30 o 5 1 0 2974.80 3322.11 55.90 o 6 1 0 2202.60 2559.03 38.60 o 7 1 0 451.80 416.71 14.00 o 8 1 0 334.50 357.58 18.40 o 9 1 0 49.40 86.75 26.40 o 0 2 0 1257.20 0.00 305.40 x 3 2 0 19522.90 19517.40 367.70 o 4 2 0 2010.50 2189.70 46.90 o 5 2 0 94.00 78.68 12.30 o 6 2 0 77.80 12.73 15.00 o 7 2 0 5985.60 5794.64 88.10 o 8 2 0 36.20 1.15 20.20 o 9 2 0 1513.50 1664.29 63.90 o 1 3 0 33728.90 39111.93 640.00 o 2 3 0 1622.40 1631.23 41.10 o 4 3 0 36727.80 36386.88 813.10 o 5 3 0 2557.10 2932.54 56.00 o 6 3 0 1403.40 1574.22 29.50 o 7 3 0 857.60 737.31 21.80 o 8 3 0 2660.50 2398.96 54.20 o 9 3 0 730.70 667.67 48.00 o 0 4 0 5149.20 4409.67 102.20 o 1 4 0 20615.30 22260.94 262.10 o 2 4 0 18293.80 19157.64 282.10 o 3 4 0 446.00 465.50 13.60 o 4 4 0 -15.70 28.78 15.50 o 5 4 0 4015.40 3440.77 79.80 o 6 4 0 9796.10 9879.71 172.90 o 7 4 0 52.70 41.91 15.00 o 8 4 0 27.70 57.26 23.80 o 9 4 0 963.40 748.55 72.00 o 1 5 0 78247.39 81672.48 2799.90 o 2 5 0 898.00 944.49 15.00 o 3 5 0 69604.70 70038.10 2500.60 o 4 5 0 1795.60 1790.30 32.40 o 5 5 0 437.90 481.84 18.50 o 6 5 0 450.90 602.38 19.60 o 7 5 0 1755.80 1873.74 40.20 o 8 5 0 982.40 1013.20 40.30 o 9 5 0 882.40 724.24 72.90 o 0 6 0 54513.70 58145.36 2090.90 o 1 6 0 8226.30 8958.79 107.20 o 2 6 0 4343.10 4851.62 62.00 o 3 6 0 2251.60 2387.11 37.70 o 4 6 0 13131.90 14012.73 206.70 o 5 6 0 7101.90 7230.80 122.30 o 6 6 0 3706.20 3960.19 75.30 o 7 6 0 64.90 77.39 17.90 o 8 6 0 3619.00 3504.82 103.30 o 9 6 0 -64.00 29.11 70.90 o 1 7 0 24165.30 24810.62 279.00 o 2 7 0 292.30 188.44 8.00 o 3 7 0 10.10 11.43 8.90 o 4 7 0 7005.50 7056.52 114.20 o 5 7 0 9432.10 8699.64 168.40 o 6 7 0 363.80 342.41 18.30 o 7 7 0 287.00 399.91 25.10 o 8 7 0 393.00 421.42 40.10 o 0 8 0 18552.00 20063.94 312.30 o 1 8 0 3170.00 3166.09 39.90 o 2 8 0 11732.40 12696.18 151.10 o 3 8 0 322.50 270.07 14.00 o 4 8 0 2465.40 2570.52 47.50 o 5 8 0 1653.00 1553.09 38.80 o 6 8 0 103.40 114.03 11.80 o 7 8 0 1100.20 1051.06 55.30 o 8 8 0 112.00 56.61 49.80 o 1 9 0 2851.60 2606.73 40.90 o 2 9 0 3313.70 3647.86 46.60 o 3 9 0 926.50 1004.86 19.30 o 4 9 0 2592.20 2607.54 48.90 o 5 9 0 83.30 134.53 12.40 o 6 9 0 1614.20 1473.68 61.70 o 7 9 0 170.40 217.62 38.00 o 8 9 0 535.40 641.48 67.70 o 0 10 0 5134.60 5718.40 105.50 o 1 10 0 2257.90 2300.77 35.50 o 2 10 0 171.10 210.56 9.60 o 3 10 0 2256.10 2237.48 41.50 o 4 10 0 16.50 0.26 11.20 o 5 10 0 815.50 960.38 30.00 o 6 10 0 1350.70 1248.02 69.20 o 7 10 0 -14.40 10.55 56.60 o 1 11 0 12425.40 11017.48 177.60 o 2 11 0 1052.60 999.24 20.60 o 3 11 0 6539.70 6580.43 102.60 o 4 11 0 4177.50 4019.80 99.60 o 5 11 0 955.40 1032.79 38.80 o 6 11 0 379.90 395.66 60.50 o 7 11 0 610.70 680.60 66.50 o 0 12 0 3037.70 2951.07 69.70 o 1 12 0 -11.70 0.27 13.60 o 2 12 0 42.60 42.23 10.70 o 3 12 0 229.00 227.21 16.70 o 4 12 0 45.00 43.13 27.60 o 5 12 0 172.20 220.64 48.00 o 6 12 0 272.60 265.12 64.10 o 1 13 0 1896.80 1798.69 36.30 o 2 13 0 428.10 418.27 18.00 o 3 13 0 1143.10 1176.73 46.10 o 4 13 0 1794.50 1686.31 87.50 o 5 13 0 237.70 259.25 63.70 o 0 14 0 590.20 666.79 30.50 o 1 14 0 1.00 3.20 31.40 o 2 14 0 5.40 49.88 18.80 o 3 14 0 393.30 305.64 40.20 o 4 14 0 378.80 397.82 61.20 o 5 14 0 413.10 428.36 67.40 o 1 15 0 614.50 629.72 40.00 o 2 15 0 8.60 1.32 43.30 o 3 15 0 161.60 165.74 55.10 o 0 16 0 40.70 6.48 57.40 o 1 16 0 591.50 612.50 55.40 o -9 1 1 163.90 172.95 27.30 o -8 1 1 14097.40 13550.77 200.90 o -7 1 1 129.50 156.04 9.30 o -6 1 1 40488.30 41420.21 578.30 o -5 1 1 13815.80 13199.33 189.60 o -4 1 1 22099.20 26429.73 317.40 o -3 1 1 1788.50 1194.68 27.90 o 0 1 1 -2.30 0.00 1.30 x 1 1 1 257.40 0.00 9.60 x 2 1 1 42482.70 46161.38 1590.20 o 3 1 1 52842.60 56268.84 1241.50 o 4 1 1 39488.11 38338.13 575.70 o 5 1 1 62080.60 61060.95 1620.00 o 6 1 1 21990.90 21404.84 368.00 o 7 1 1 -4.40 1.62 10.50 o 8 1 1 1355.00 1461.85 30.20 o 9 1 1 2398.50 2343.02 69.50 o -9 2 1 2819.40 2727.97 89.20 o -8 2 1 40.40 5.26 14.30 o -7 2 1 82.80 62.15 12.80 o -6 2 1 2013.00 1693.78 35.30 o -5 2 1 52999.00 53646.25 995.70 o -4 2 1 11442.50 11147.66 172.40 o -2 2 1 7998.70 8812.22 121.40 o 0 2 1 6656.10 0.00 118.30 x 2 2 1 7402.00 7746.77 139.10 o 3 2 1 12527.90 12645.92 190.30 o 4 2 1 220.10 361.35 8.10 o 5 2 1 898.90 1001.09 21.60 o 6 2 1 5813.60 6154.50 113.80 o 7 2 1 2960.00 2791.20 59.90 o 8 2 1 4680.30 4914.28 81.60 o 9 2 1 553.40 648.50 46.00 o -9 3 1 109.60 96.45 31.70 o -8 3 1 434.90 332.46 22.10 o -7 3 1 1154.90 1313.52 25.60 o -6 3 1 20790.20 20538.14 295.80 o -5 3 1 44.30 2.11 8.50 o -4 3 1 20739.20 20283.57 370.10 o -3 3 1 44280.80 43169.86 1237.80 o -2 3 1 45447.80 49404.57 847.10 o -1 3 1 4598.80 4691.00 68.80 o 2 3 1 8829.50 9846.43 156.20 o 3 3 1 3406.20 3237.53 53.30 o 4 3 1 483.80 527.53 13.50 o 5 3 1 551.40 922.00 18.50 o 6 3 1 9378.30 9377.51 186.20 o 7 3 1 1627.50 1506.40 44.00 o 8 3 1 4310.80 4067.58 86.80 o 9 3 1 55.60 32.39 37.90 o -9 4 1 1806.90 1839.26 90.70 o -8 4 1 1731.10 1729.22 50.50 o -7 4 1 2975.60 2759.33 53.70 o -6 4 1 2153.30 2099.72 39.70 o -5 4 1 47310.80 45185.75 850.80 o -4 4 1 13472.80 13038.40 212.60 o -2 4 1 129.30 210.19 5.70 o -1 4 1 39731.20 41925.80 668.40 o 1 4 1 29347.60 30476.28 409.70 o 2 4 1 41636.70 43877.18 694.40 o 3 4 1 27344.40 29410.23 410.90 o 4 4 1 1310.80 977.23 27.90 o 5 4 1 185.70 115.71 18.10 o 6 4 1 25369.70 25325.56 580.60 o 7 4 1 3499.40 3247.75 85.60 o 8 4 1 5345.00 5462.32 99.50 o 9 4 1 7.90 0.89 49.30 o -9 5 1 24.70 87.16 48.60 o -8 5 1 144.10 100.92 29.80 o -7 5 1 430.00 380.57 23.50 o -6 5 1 40.20 47.34 15.70 o -5 5 1 465.10 586.17 18.30 o -4 5 1 1277.10 1002.27 30.40 o -3 5 1 1250.00 1455.51 26.30 o -2 5 1 10799.60 10797.53 147.20 o -1 5 1 6222.20 6295.12 80.90 o 0 5 1 26565.70 27008.12 352.50 o 1 5 1 9082.20 9173.76 118.60 o 2 5 1 11354.90 9707.90 163.60 o 3 5 1 4589.50 5114.87 62.30 o 4 5 1 62.40 0.06 5.10 o 5 5 1 31065.30 31439.88 641.70 o 6 5 1 1262.60 1241.79 36.00 o 7 5 1 731.80 765.74 43.00 o 8 5 1 74.10 0.88 30.90 o 9 5 1 775.30 680.20 68.50 o -9 6 1 51.30 24.65 50.40 o -8 6 1 69.10 123.58 42.60 o -7 6 1 1073.90 968.71 31.50 o -6 6 1 1374.50 1135.35 29.50 o -5 6 1 1184.60 926.18 26.40 o -4 6 1 70.70 83.96 8.40 o -3 6 1 58673.20 60319.38 1967.60 o -2 6 1 4071.10 4204.90 52.80 o -1 6 1 57661.20 60807.10 1312.90 o 0 6 1 21674.20 21391.18 247.50 o 1 6 1 8690.80 7922.75 105.60 o 2 6 1 42.40 19.90 5.70 o 3 6 1 3310.40 3133.56 47.80 o 4 6 1 21172.60 20825.88 299.00 o 5 6 1 21775.60 20567.24 353.80 o 6 6 1 10817.10 10606.14 172.80 o 7 6 1 1284.90 1164.18 33.50 o 8 6 1 3506.10 3253.47 112.40 o 9 6 1 6.50 8.23 57.20 o -9 7 1 182.10 257.55 67.00 o -8 7 1 44.50 27.10 34.00 o 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623.00 736.16 71.80 o -7 9 1 119.40 129.54 62.70 o -6 9 1 5887.90 5674.02 166.40 o -5 9 1 75.40 91.53 34.00 o -4 9 1 13542.80 12759.43 247.60 o -3 9 1 219.50 155.85 16.80 o -2 9 1 8995.50 8790.56 111.30 o -1 9 1 246.60 141.21 10.70 o 0 9 1 10228.60 9870.98 125.80 o 1 9 1 6295.40 6172.22 81.00 o 2 9 1 341.90 356.12 12.10 o 3 9 1 1582.20 1648.40 30.00 o 4 9 1 631.80 868.14 20.70 o 5 9 1 4060.30 3855.73 76.90 o 6 9 1 525.40 513.36 46.20 o 7 9 1 211.30 167.29 61.80 o 8 9 1 -79.20 6.39 75.70 o -7 10 1 3457.20 3655.74 134.20 o -6 10 1 752.90 726.65 59.70 o -5 10 1 165.50 123.17 14.00 o -4 10 1 1957.20 1840.23 46.80 o -3 10 1 4566.60 4290.23 80.20 o -2 10 1 10358.60 9528.68 147.50 o -1 10 1 4746.60 4828.08 61.70 o 0 10 1 4048.40 4107.75 56.30 o 1 10 1 1279.10 1067.97 23.00 o 2 10 1 13685.40 13896.30 193.00 o 3 10 1 1353.00 1592.81 29.60 o 4 10 1 1866.70 1789.57 42.60 o 5 10 1 83.30 72.16 15.70 o 6 10 1 13.00 5.16 46.00 o 7 10 1 425.20 414.74 62.40 o -7 11 1 180.70 10.93 102.50 o -6 11 1 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309.24 16.40 o 2 13 1 30.20 2.41 14.20 o 3 13 1 748.90 728.97 43.70 o 4 13 1 108.10 167.89 39.80 o 5 13 1 176.00 160.65 59.40 o -5 14 1 -39.20 121.64 45.20 o -4 14 1 80.50 19.22 56.60 o -3 14 1 569.40 466.67 40.00 o -2 14 1 696.90 777.70 33.00 o -1 14 1 -7.80 4.47 15.50 o 0 14 1 -5.40 4.56 15.20 o 1 14 1 95.40 115.80 19.90 o 2 14 1 669.60 738.24 30.60 o 3 14 1 1492.00 1517.85 67.90 o 4 14 1 182.60 259.35 52.00 o -3 15 1 382.30 226.13 62.70 o -2 15 1 253.30 249.89 72.20 o -1 15 1 301.50 320.23 34.70 o 0 15 1 17.20 14.79 20.60 o 1 15 1 11.60 5.57 19.80 o 2 15 1 64.00 81.11 45.00 o 3 15 1 -11.50 25.50 41.50 o -1 16 1 239.10 248.10 40.40 o 0 16 1 187.90 183.37 72.00 o 1 16 1 187.50 400.80 39.40 o -10 0 2 2546.70 2460.95 132.60 o -9 0 2 745.50 641.81 51.60 o -8 0 2 2240.90 1816.66 52.80 o -7 0 2 4402.80 3461.33 90.60 o -6 0 2 870.30 787.36 23.40 o -5 0 2 31321.90 32944.21 597.40 o -4 0 2 47092.70 43468.69 1124.40 o -2 0 2 3694.80 3757.28 75.40 o 0 0 2 3842.00 0.00 779.20 x 1 0 2 21204.00 22717.14 536.70 o 3 0 2 27097.70 27391.55 563.80 o 5 0 2 4075.60 4305.25 77.00 o 6 0 2 523.30 577.43 21.90 o 7 0 2 1580.80 1582.28 53.90 o 8 0 2 507.70 499.86 38.10 o 9 0 2 3002.50 2684.82 134.10 o -10 1 2 1113.70 1189.96 96.20 o -9 1 2 52.00 9.68 31.10 o -8 1 2 851.10 1065.63 24.20 o -7 1 2 923.40 991.64 19.80 o -6 1 2 2483.30 2896.38 37.50 o -5 1 2 1262.30 1047.46 21.00 o -4 1 2 1084.00 1206.86 18.30 o -3 1 2 10379.70 9475.48 221.80 o -2 1 2 30744.80 31925.35 667.60 o 0 1 2 14368.00 0.00 1322.60 x 1 1 2 27935.80 28470.58 512.90 o 2 1 2 30355.30 31063.23 423.10 o 3 1 2 11223.50 11082.86 160.70 o 4 1 2 369.50 356.02 11.40 o 5 1 2 593.60 743.60 13.50 o 6 1 2 12137.50 11696.46 182.00 o 7 1 2 1743.60 1624.89 44.60 o 8 1 2 274.10 198.59 25.60 o 9 1 2 22.80 67.20 30.20 o -9 2 2 32.00 60.39 32.90 o -8 2 2 2139.30 2194.32 48.50 o -7 2 2 20255.00 19218.43 285.40 o -6 2 2 507.30 576.97 15.40 o -5 2 2 13737.60 13564.86 190.70 o -4 2 2 73.90 22.37 4.10 o -3 2 2 354.60 379.82 8.90 o -2 2 2 456.80 372.42 9.20 o -1 2 2 15389.40 15862.96 252.50 o 3 2 2 48795.80 48076.40 1001.90 o 4 2 2 51864.40 51219.90 1056.80 o 5 2 2 2127.60 2119.40 33.40 o 6 2 2 1670.90 1686.89 36.80 o 7 2 2 1237.60 1237.88 34.60 o 8 2 2 873.40 1019.04 35.50 o 9 2 2 400.10 354.56 46.80 o -9 3 2 550.10 486.32 39.20 o -8 3 2 2114.40 2158.38 48.70 o -7 3 2 2893.60 2968.07 48.30 o -6 3 2 3346.30 3374.36 53.70 o -5 3 2 2857.00 2898.22 44.40 o -4 3 2 23118.90 23760.55 349.10 o -3 3 2 54986.40 53486.70 1261.90 o -2 3 2 171.70 197.28 5.80 o -1 3 2 32010.50 34140.78 544.90 o 2 3 2 30950.20 32571.64 559.90 o 3 3 2 6653.40 6704.66 110.50 o 4 3 2 38025.70 37990.02 591.00 o 5 3 2 50959.30 52116.78 909.00 o 6 3 2 5922.00 6121.22 97.30 o 7 3 2 10975.70 10821.05 235.20 o 8 3 2 -10.10 0.08 29.90 o 9 3 2 50.20 52.13 37.20 o -9 4 2 131.40 102.05 41.70 o -8 4 2 277.70 341.35 25.30 o -7 4 2 5508.00 5526.94 81.80 o -6 4 2 2331.00 2360.44 37.20 o -5 4 2 2021.80 1909.70 31.90 o -4 4 2 264.90 91.55 14.90 o -3 4 2 11022.30 10925.51 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