#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231626.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_2231626_Fobs loop_ _publ_author_name 'Rivera, Augusto' 'Quiroga, Diego' 'R\'ios-Motta, Jaime' 'Fejfarov\'a, Karla' 'Du\R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol ; _journal_coeditor_code NC2238 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2256 _journal_volume 67 _journal_year 2011 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90 _cell_angle_beta 121.119(6) _cell_angle_gamma 90 _cell_length_a 24.5822(12) _cell_length_b 6.1121(3) _cell_length_c 16.5557(10) _exptl_crystal_F_000 1144 _reflns_d_resolution_high 0.8361 _cod_data_source_file nc2238Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 498.34 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 1 -7 0 421.71 315.92 76.94 o 3 -7 0 870.03 1105.20 164.25 o 5 -7 0 1003.37 1576.05 264.61 o 0 -6 0 3587.22 5131.31 679.31 o 2 -6 0 600.93 1086.32 208.98 o 4 -6 0 1200.98 1852.61 147.64 o 6 -6 0 1979.16 2483.91 165.17 o 8 -6 0 497.25 617.55 78.80 o 10 -6 0 2762.72 2752.89 194.73 o 12 -6 0 810.28 526.76 93.75 o 14 -6 0 236.11 183.62 52.47 o 1 -5 0 7599.90 8312.92 297.64 o 3 -5 0 1390.76 1488.51 125.71 o 5 -5 0 4505.66 5289.04 240.64 o 7 -5 0 1157.90 1584.79 126.28 o 9 -5 0 314.86 397.92 66.01 o 11 -5 0 6453.45 6793.07 350.36 o 13 -5 0 527.41 366.20 76.71 o 15 -5 0 394.54 365.24 120.05 o 17 -5 0 400.73 283.16 51.66 o 0 -4 0 21747.70 20537.50 441.70 o 2 -4 0 7033.73 7174.25 188.47 o 4 -4 0 3574.01 3973.99 182.88 o 6 -4 0 6166.89 6330.93 236.27 o 8 -4 0 5065.19 4852.70 178.68 o 10 -4 0 4559.76 4694.41 203.14 o 12 -4 0 2200.11 2114.18 151.17 o 14 -4 0 1044.73 801.82 99.26 o 16 -4 0 1511.00 1095.68 108.70 o 18 -4 0 257.38 295.20 53.27 o 20 -4 0 781.72 618.92 57.84 o 1 -3 0 24945.80 22943.50 755.78 o 3 -3 0 8903.12 9182.66 506.92 o 5 -3 0 15908.70 16435.90 736.06 o 7 -3 0 8704.52 8479.88 252.46 o 9 -3 0 787.81 739.76 66.65 o 11 -3 0 5380.89 5248.51 230.11 o 13 -3 0 1840.33 1686.51 148.43 o 15 -3 0 1401.42 1172.82 126.65 o 17 -3 0 992.03 722.55 89.13 o 19 -3 0 306.61 293.02 55.21 o 21 -3 0 2171.04 2164.52 124.42 o 0 -2 0 243862.00 247602.00 2821.16 o 2 -2 0 11186.30 11188.90 439.57 o 4 -2 0 2851.77 2906.77 246.80 o 6 -2 0 33130.70 33508.60 970.64 o 8 -2 0 14524.80 12703.00 758.64 o 10 -2 0 5324.35 4628.72 376.11 o 12 -2 0 2406.92 2047.16 138.00 o 14 -2 0 3514.20 3125.61 216.90 o 16 -2 0 5531.50 5262.86 263.24 o 18 -2 0 47.84 91.99 36.80 < 20 -2 0 2180.04 2422.75 167.63 o 22 -2 0 3354.17 3673.42 216.38 o 24 -2 0 1116.86 1005.76 83.69 o 1 -1 0 43628.80 47157.80 633.62 o 3 -1 0 30922.10 32207.80 484.84 o 5 -1 0 25709.50 26172.50 499.24 o 7 -1 0 22274.60 21788.20 687.34 o 9 -1 0 3043.13 2781.16 289.29 o 11 -1 0 842.00 572.35 141.43 o 13 -1 0 2433.04 2380.78 146.52 o 15 -1 0 6084.00 6155.97 273.13 o 17 -1 0 2964.46 3082.57 191.20 o 19 -1 0 453.18 535.38 71.94 o 21 -1 0 5721.18 7632.81 373.83 o 23 -1 0 2170.65 2759.25 185.36 o 2 0 0 4109.45 4850.17 209.43 o 4 0 0 445.16 349.96 77.90 o 6 0 0 54219.90 58898.50 1305.14 o 8 0 0 12029.30 12385.20 524.97 o 10 0 0 1708.38 1696.92 219.46 o 12 0 0 531.73 562.30 82.18 o 14 0 0 2863.30 2865.84 177.27 o 16 0 0 12319.10 13328.70 463.75 o 18 0 0 129.17 106.54 39.59 < 20 0 0 3832.65 4146.46 261.01 o 22 0 0 5779.90 6622.21 260.93 o 24 0 0 1263.82 1269.62 86.25 o 1 1 0 42758.60 45567.70 506.86 o 3 1 0 29614.10 31455.00 584.87 o 5 1 0 25440.20 23039.60 712.49 o 7 1 0 21509.90 21664.10 580.65 o 9 1 0 2425.56 2544.66 224.80 o 11 1 0 507.45 420.96 126.28 o 13 1 0 2518.89 2677.25 204.09 o 15 1 0 5044.47 5281.53 280.85 o 17 1 0 2620.22 2737.47 179.75 o 19 1 0 242.09 270.99 75.50 o 21 1 0 5769.48 7447.13 368.42 o 23 1 0 2141.68 2558.22 139.32 o 0 2 0 233117.00 248342.00 3223.45 o 2 2 0 13031.20 12653.20 605.53 o 4 2 0 4143.11 3536.46 280.70 o 6 2 0 30292.60 28544.70 838.97 o 8 2 0 15744.60 14759.60 768.02 o 10 2 0 4678.55 4939.64 439.29 o 12 2 0 2081.90 2152.90 223.13 o 14 2 0 3291.74 3341.31 294.93 o 16 2 0 5990.61 5892.41 352.57 o 18 2 0 123.24 158.69 45.17 o 20 2 0 2175.19 2254.22 151.12 o 22 2 0 3671.90 4068.41 278.27 o 24 2 0 884.05 974.29 104.38 o 1 3 0 25012.50 23848.80 946.78 o 3 3 0 9153.35 10875.80 794.27 o 5 3 0 14598.40 13499.90 1550.52 o 7 3 0 8360.98 6306.47 1255.34 o 9 3 0 845.76 756.10 176.50 o 11 3 0 5136.71 5026.71 349.29 o 13 3 0 2380.31 2397.29 229.10 o 15 3 0 1076.92 1076.09 160.70 o 17 3 0 718.26 827.18 189.98 o 19 3 0 149.69 107.73 37.05 < 21 3 0 2243.38 2046.26 123.45 o 0 4 0 21563.90 19413.80 1192.44 o 2 4 0 7839.50 8034.11 798.89 o 4 4 0 3860.57 4093.12 629.62 o 6 4 0 5602.65 5165.19 743.61 o 8 4 0 5410.91 5549.79 894.80 o 10 4 0 4662.10 3878.97 592.29 o 12 4 0 1664.58 1610.94 249.16 o 14 4 0 1072.95 1401.69 274.24 o 16 4 0 1617.85 1613.35 179.85 o 18 4 0 356.62 249.04 51.70 o 20 4 0 831.49 712.29 95.69 o 1 5 0 7518.82 9420.18 1148.18 o 3 5 0 1556.00 1655.84 385.50 o 5 5 0 4283.08 5109.83 1427.89 o 7 5 0 1092.48 1279.78 333.30 o 11 5 0 7197.12 7292.06 722.23 o 13 5 0 547.79 656.57 114.04 o 15 5 0 394.02 528.45 108.77 o 17 5 0 346.58 328.61 68.29 o 0 6 0 2949.07 3861.62 1279.63 o 2 6 0 526.35 1418.48 561.33 < 4 6 0 1222.06 2138.74 477.16 o 8 6 0 348.76 455.36 136.76 o 10 6 0 3091.70 3268.15 269.48 o 12 6 0 698.69 605.33 92.76 o 14 6 0 183.88 121.44 42.24 < 7 7 0 202.50 337.45 124.82 < -5 -7 1 909.92 993.89 137.11 o -3 -7 1 751.16 768.47 129.34 o -1 -7 1 739.56 801.90 147.66 o 1 -7 1 982.61 1116.25 178.61 o 3 -7 1 251.95 333.99 85.36 o 5 -7 1 810.32 762.16 181.96 o -14 -6 1 100.20 109.69 29.40 o -12 -6 1 1227.43 775.70 96.33 o -10 -6 1 2054.61 2757.29 246.80 o -8 -6 1 247.02 378.55 59.97 o -6 -6 1 1977.71 2419.94 158.99 o -4 -6 1 1550.41 2263.46 204.24 o -2 -6 1 785.91 1165.72 229.24 o 0 -6 1 4675.83 6340.27 534.08 o 2 -6 1 733.69 980.85 186.21 o 4 -6 1 748.91 1135.42 111.70 o 6 -6 1 2273.49 3201.90 187.62 o 8 -6 1 754.91 902.62 95.54 o 10 -6 1 296.20 365.39 69.21 o 12 -6 1 320.78 278.22 64.10 o -17 -5 1 1420.88 1124.62 119.60 o -15 -5 1 1455.29 1015.89 150.22 o -13 -5 1 1686.48 1244.42 149.15 o -11 -5 1 5387.00 5503.50 307.27 o -9 -5 1 2367.17 2648.99 167.98 o -7 -5 1 3586.05 3870.73 202.80 o -5 -5 1 6523.46 6727.68 265.15 o -3 -5 1 6112.02 6859.20 266.45 o -1 -5 1 2517.61 3408.64 186.95 o 1 -5 1 4231.76 4913.15 231.01 o 3 -5 1 678.11 855.69 93.72 o 5 -5 1 5022.26 6125.45 269.85 o 7 -5 1 4541.49 5586.55 251.10 o 9 -5 1 3459.92 3556.83 209.03 o 11 -5 1 2670.91 2570.34 183.15 o 13 -5 1 118.41 -0.57 42.17 < 15 -5 1 304.36 224.58 53.07 o 17 -5 1 1572.08 1054.01 92.53 o -20 -4 1 396.42 293.19 43.76 o -18 -4 1 767.41 622.12 67.18 o -16 -4 1 2177.40 1906.40 148.91 o -14 -4 1 870.64 776.34 104.13 o -12 -4 1 6559.62 5844.13 249.76 o -10 -4 1 12978.80 13432.70 410.98 o -8 -4 1 35.91 247.75 48.10 o -6 -4 1 10851.50 10911.90 256.19 o -4 -4 1 15376.30 15815.60 289.79 o -2 -4 1 3528.95 3513.91 117.59 o 0 -4 1 6540.76 6736.79 181.54 o 2 -4 1 2843.25 2884.81 135.67 o 4 -4 1 1022.47 1085.45 77.63 o 6 -4 1 11030.60 11283.00 260.46 o 8 -4 1 3141.53 3360.06 164.10 o 10 -4 1 2674.35 2858.07 169.27 o 12 -4 1 3718.95 3569.09 228.82 o 14 -4 1 153.39 220.15 51.93 o 16 -4 1 3350.92 2923.26 202.27 o 18 -4 1 1937.21 1668.66 115.68 o 20 -4 1 418.56 250.25 56.35 o -23 -3 1 136.85 133.66 32.73 o -21 -3 1 718.70 686.79 76.69 o -19 -3 1 65.39 98.32 32.36 o -17 -3 1 1418.01 1339.21 123.95 o -15 -3 1 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-25 1 1 567.10 583.13 57.24 o -23 1 1 219.12 328.36 76.49 o -21 1 1 2495.42 2757.56 209.30 o -19 1 1 35.38 57.07 27.79 < -17 1 1 406.75 399.08 70.55 o -15 1 1 1651.30 1896.54 194.01 o -13 1 1 11994.90 12112.10 458.66 o -11 1 1 32987.50 33493.70 975.04 o -9 1 1 5442.10 5321.82 367.74 o -7 1 1 31252.00 34021.00 1037.99 o -5 1 1 124717.00 124574.00 1398.91 o -3 1 1 63311.20 62630.30 1280.72 o -1 1 1 15192.80 14752.00 322.67 o 1 1 1 58531.00 59713.80 923.98 o 3 1 1 7353.32 7353.95 302.21 o 5 1 1 1639.07 1965.20 202.67 o 7 1 1 5157.11 5149.89 406.29 o 9 1 1 10855.50 12090.30 665.46 o 11 1 1 25568.80 26898.30 863.46 o 13 1 1 698.15 754.02 123.62 o 15 1 1 3638.18 3667.04 255.15 o 17 1 1 16050.10 17308.60 471.48 o 19 1 1 3788.49 4090.36 270.02 o 21 1 1 94.19 110.76 38.17 < 23 1 1 674.89 610.52 67.35 o -24 2 1 24.21 52.57 21.06 < -22 2 1 283.23 332.78 70.31 o -20 2 1 1509.26 1684.90 133.78 o -18 2 1 1003.34 986.81 116.92 o -16 2 1 2036.77 2153.55 264.16 o -14 2 1 1821.45 1846.47 231.26 o -12 2 1 18986.90 19582.60 679.27 o -10 2 1 12798.40 8105.23 1459.41 o -8 2 1 1043.91 1101.15 162.74 o -6 2 1 39037.40 37152.40 742.15 o -4 2 1 55996.30 53512.10 1086.05 o 2 2 1 7073.05 6740.62 341.52 o 4 2 1 820.08 957.13 199.24 o 6 2 1 11865.40 12386.60 687.51 o 8 2 1 4451.00 3711.89 426.60 o 10 2 1 15153.40 15821.50 516.25 o 12 2 1 9273.04 9863.12 417.96 o 14 2 1 664.05 639.60 116.62 o 16 2 1 8875.52 9160.04 484.02 o 18 2 1 5096.23 5586.80 257.95 o 20 2 1 853.83 960.02 152.23 o 22 2 1 1147.41 1173.37 136.61 o -23 3 1 158.52 124.64 39.46 o -21 3 1 689.26 669.41 74.78 o -19 3 1 35.74 28.41 31.59 < -17 3 1 1567.63 1375.19 226.93 o -15 3 1 3143.60 3038.66 337.77 o -13 3 1 4231.33 4085.42 323.14 o -11 3 1 13556.00 11370.10 665.78 o -9 3 1 6967.13 5394.38 1287.53 o -7 3 1 17797.00 16939.70 1072.07 o -5 3 1 39778.00 41573.40 2467.05 o -3 3 1 24463.80 25106.90 1610.35 o -1 3 1 4431.08 4601.18 414.41 o 1 3 1 17794.40 17769.60 737.60 o 3 3 1 3829.50 3799.53 374.85 o 5 3 1 4839.08 5265.37 1130.63 o 7 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