#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011229.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_2011229_Fobs loop_ _publ_author_name 'Kettmann, Viktor' 'Lokaj, Jan' 'Kratky, Christoph' 'Milata, Viktor' 'Hodul, Pavol' _publ_section_title ; Dimethyl (1-methyl-1,3-benzimidazol-5-yl)aminomethylenepropanedioate monohydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1007 _journal_page_last 1008 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.340 _cell_angle_gamma 90.000 _cell_length_a 20.0120 _cell_length_b 8.9290 _cell_length_c 16.4730 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.8395 _[local]_cod_data_source_file na1459Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mil1sq in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 540.46 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 1944.53 1407.95 16.62 o 4 0 0 25334.66 25487.82 163.93 o 6 0 0 11961.29 10105.38 106.10 o 8 0 0 2372.09 1923.40 29.83 o 10 0 0 1423.99 1422.97 27.78 o 12 0 0 2095.19 2164.28 37.34 o 14 0 0 262.66 262.05 18.21 o 16 0 0 31.62 48.27 19.81 o 18 0 0 301.17 265.01 22.77 o 20 0 0 493.53 499.52 28.46 o 22 0 0 8.69 43.94 69.90 o 1 1 0 24175.74 19784.09 111.33 o 3 1 0 7177.26 6383.11 66.48 o 5 1 0 599.99 951.91 19.35 o 7 1 0 689.51 600.84 16.62 o 9 1 0 1571.10 1447.79 26.87 o 11 1 0 1872.02 1707.79 32.10 o 13 1 0 2960.06 3184.50 51.00 o 15 1 0 97.99 69.90 52.59 o 17 1 0 484.35 425.53 24.36 o 19 1 0 55.21 97.90 54.87 o 21 1 0 20.19 42.80 69.90 o 23 1 0 72.27 82.65 37.79 o 0 2 0 40263.82 36145.76 290.29 o 2 2 0 23.09 27.55 9.79 o 4 2 0 43.52 5.46 12.07 o 6 2 0 70.40 24.36 12.07 o 8 2 0 977.15 937.80 21.17 o 10 2 0 548.21 674.60 20.49 o 12 2 0 2672.72 2705.92 44.85 o 14 2 0 32.58 36.66 19.58 o 16 2 0 2.29 24.36 51.23 o 18 2 0 693.12 763.62 30.28 o 20 2 0 8.48 55.10 67.62 o 22 2 0 205.43 190.34 26.64 o 1 3 0 15313.82 14564.63 164.15 o 3 3 0 65.04 62.61 10.25 o 5 3 0 47.37 58.74 10.93 o 7 3 0 22474.71 21751.66 245.66 o 9 3 0 928.03 1111.28 25.50 o 11 3 0 75.96 74.68 14.57 o 13 3 0 0.35 11.38 33.70 o 15 3 0 155.04 127.50 20.26 o 17 3 0 104.19 87.66 20.49 o 19 3 0 23.80 46.22 72.17 o 21 3 0 15.96 127.50 56.69 o 0 4 0 277.24 258.87 18.90 o 2 4 0 2275.17 2542.45 37.79 o 4 4 0 6185.68 7069.10 82.87 o 6 4 0 0.17 22.77 36.43 o 8 4 0 1362.07 1513.36 30.28 o 10 4 0 384.06 371.57 19.58 o 12 4 0 12.22 12.07 35.29 o 14 4 0 6.85 3.87 21.86 o 16 4 0 3.41 2.50 13.66 o 18 4 0 118.55 99.27 22.54 o 20 4 0 0.77 10.25 40.30 o 22 4 0 14.33 67.16 42.12 o 1 5 0 126.94 113.84 13.43 o 3 5 0 2604.26 2682.02 43.03 o 5 5 0 83.75 123.86 11.84 o 7 5 0 2236.16 2245.79 40.75 o 9 5 0 424.45 430.31 20.49 o 11 5 0 5.11 16.62 29.37 o 13 5 0 233.73 169.62 20.72 o 15 5 0 494.19 512.95 27.78 o 17 5 0 372.57 374.07 27.32 o 19 5 0 70.02 97.90 33.47 o 21 5 0 21.19 30.96 68.53 o 0 6 0 457.16 446.02 28.23 o 2 6 0 1337.03 1318.24 30.74 o 4 6 0 350.94 404.81 20.49 o 6 6 0 1077.30 1106.73 30.05 o 8 6 0 1.43 35.06 53.50 o 10 6 0 474.89 434.18 23.68 o 12 6 0 1.14 4.10 23.45 o 14 6 0 283.43 298.48 24.36 o 16 6 0 210.43 251.35 25.04 o 18 6 0 39.90 74.91 36.88 o 1 7 0 30.93 43.71 29.14 o 3 7 0 3798.80 3497.32 59.20 o 5 7 0 0.49 17.76 45.31 o 7 7 0 34.86 34.15 35.75 o 9 7 0 484.66 459.22 25.96 o 11 7 0 195.92 228.13 22.31 o 13 7 0 93.12 63.52 34.15 o 15 7 0 52.68 31.19 33.70 o 17 7 0 16.87 32.56 67.39 o 0 8 0 2916.59 2918.57 77.87 o 2 8 0 13.86 20.72 51.00 o 4 8 0 1197.97 1086.47 34.38 o 6 8 0 19.57 4.55 25.27 o 8 8 0 38.26 109.74 27.09 o 10 8 0 335.00 351.76 25.50 o 12 8 0 2.00 5.01 28.46 o 14 8 0 0.35 63.75 76.50 o 1 9 0 34.98 4.55 25.04 o 3 9 0 395.83 385.91 26.18 o 5 9 0 137.07 145.03 23.22 o 7 9 0 0.01 23.00 56.46 o 9 9 0 49.47 48.27 76.73 o 11 9 0 4.79 23.68 59.88 o 0 10 0 156.65 102.91 40.30 o 2 10 0 104.20 92.66 35.06 o 4 10 0 0.19 4.78 27.32 o 6 10 0 2.05 79.91 77.18 o 8 10 0 124.34 46.45 49.18 o -23 1 1 132.01 58.06 114.07 o -21 1 1 11.73 20.49 40.98 o -19 1 1 115.69 95.40 100.40 o -17 1 1 9.02 25.27 38.02 o -15 1 1 38.94 67.16 79.23 o -13 1 1 969.82 1054.82 36.88 o -11 1 1 1680.28 1857.15 47.81 o -9 1 1 360.24 443.51 22.54 o -7 1 1 3604.19 3562.44 67.85 o -5 1 1 1775.23 1691.17 36.43 o -3 1 1 925.21 973.77 24.36 o -1 1 1 28737.81 25583.21 188.74 o 1 1 1 3452.14 3405.12 51.91 o 3 1 1 3689.99 3536.71 58.51 o 5 1 1 1071.62 934.38 26.64 o 7 1 1 2371.94 2426.11 48.49 o 9 1 1 306.26 281.63 20.49 o 11 1 1 1401.00 1667.27 46.45 o 13 1 1 6.86 13.89 28.91 o 15 1 1 390.00 268.88 33.92 o 17 1 1 614.83 634.30 39.39 o 19 1 1 10.67 6.83 38.02 o 21 1 1 1117.59 1215.10 57.60 o 23 1 1 7.24 7.74 43.71 o -22 2 1 19.57 56.01 101.77 o -20 2 1 0.01 68.07 90.84 o -18 2 1 38.31 6.37 36.43 o -16 2 1 164.07 242.70 28.91 o -14 2 1 834.98 749.51 36.20 o -12 2 1 1.15 90.16 48.72 o -10 2 1 84.83 36.66 23.91 o -8 2 1 2986.19 3199.52 61.24 o -6 2 1 18954.79 18375.23 278.45 o -4 2 1 264.40 246.34 17.76 o -2 2 1 1710.17 1466.23 33.01 o 0 2 1 12562.03 11800.65 173.49 o 2 2 1 18.67 33.92 14.57 o 4 2 1 1115.38 1274.76 31.65 o 6 2 1 2113.84 2131.50 44.17 o 8 2 1 271.32 250.67 19.12 o 10 2 1 56.56 39.62 22.08 o 12 2 1 5.84 4.33 23.91 o 14 2 1 772.99 742.91 36.66 o 16 2 1 1444.21 1540.00 54.41 o 18 2 1 1634.17 1659.30 58.28 o 20 2 1 161.50 184.87 34.61 o 22 2 1 240.12 231.77 39.16 o -21 3 1 5.27 7.06 39.84 o -19 3 1 504.24 555.07 39.62 o -17 3 1 149.75 169.39 29.83 o -15 3 1 36.34 47.58 32.33 o -13 3 1 715.36 787.98 37.11 o -11 3 1 127.20 157.32 22.08 o -9 3 1 2326.02 2138.56 52.59 o -7 3 1 3086.90 3567.45 69.67 o -5 3 1 1402.51 1350.12 35.29 o -3 3 1 2101.55 2195.48 46.22 o -1 3 1 354.36 411.41 20.26 o 1 3 1 13045.68 13135.97 182.82 o 3 3 1 292.94 274.58 18.67 o 5 3 1 2468.68 2256.95 50.77 o 7 3 1 262.60 361.09 21.86 o 9 3 1 1017.02 1124.72 35.75 o 11 3 1 41.28 30.28 29.14 o 13 3 1 713.91 696.00 35.97 o 15 3 1 96.91 78.78 29.83 o 17 3 1 644.77 574.20 40.30 o 19 3 1 114.47 70.58 39.84 o 21 3 1 135.71 89.25 112.93 o -22 4 1 32.91 8.20 45.76 o -20 4 1 243.18 209.23 34.83 o -18 4 1 11.88 48.04 96.99 o -16 4 1 345.00 382.49 34.38 o -14 4 1 89.02 96.99 28.23 o -12 4 1 0.93 5.01 27.78 o -10 4 1 472.60 504.07 29.37 o -8 4 1 1.88 4.10 23.22 o -6 4 1 2767.43 2975.72 62.16 o -4 4 1 1325.85 1514.95 40.98 o -2 4 1 1086.59 1066.89 32.10 o 0 4 1 1168.48 1303.67 35.52 o 2 4 1 5.83 33.92 19.35 o 4 4 1 649.64 739.26 28.69 o 6 4 1 945.25 1151.58 37.11 o 8 4 1 239.77 252.49 23.00 o 10 4 1 265.03 312.60 26.41 o 12 4 1 223.56 227.90 27.09 o 14 4 1 20.76 2.50 14.57 o 16 4 1 382.31 412.09 35.75 o 18 4 1 14.06 103.14 99.27 o 20 4 1 28.94 7.29 40.53 o -21 5 1 11.93 106.10 105.41 o -19 5 1 23.31 7.29 40.75 o -17 5 1 227.43 227.22 34.83 o -15 5 1 180.46 152.09 31.42 o -13 5 1 1372.73 1320.29 49.86 o -11 5 1 3.86 5.69 31.65 o -9 5 1 336.10 429.17 29.37 o -7 5 1 96.05 88.11 20.95 o -5 5 1 3482.27 3513.03 75.59 o -3 5 1 3383.33 3815.39 76.27 o -1 5 1 14.07 12.07 23.91 o 1 5 1 8.75 61.93 18.21 o 3 5 1 1148.27 1159.10 38.70 o 5 5 1 0.39 16.62 46.67 o 7 5 1 161.68 215.15 24.13 o 9 5 1 339.42 308.50 28.23 o 11 5 1 667.40 633.85 37.34 o 13 5 1 821.61 836.25 43.03 o 15 5 1 57.69 6.60 37.34 o 17 5 1 0.69 6.15 34.83 o 19 5 1 0.22 7.29 40.98 o -18 6 1 201.42 267.97 38.48 o -16 6 1 1002.41 1034.56 53.96 o -14 6 1 51.35 40.30 86.29 o -12 6 1 189.23 186.24 31.42 o -10 6 1 67.87 69.67 29.37 o -8 6 1 299.77 319.88 30.28 o -6 6 1 731.99 767.49 36.43 o -4 6 1 34.18 53.28 25.27 o -2 6 1 1660.73 1696.87 49.18 o 0 6 1 422.53 425.98 28.46 o 2 6 1 62.04 53.73 25.04 o 4 6 1 33.56 35.75 30.28 o 6 6 1 6.12 5.46 30.51 o 8 6 1 850.85 771.59 38.93 o 10 6 1 35.59 44.40 37.57 o 12 6 1 176.26 159.37 31.65 o 14 6 1 0.71 5.92 33.01 o 16 6 1 151.98 169.16 34.15 o 18 6 1 129.39 106.10 41.21 o -17 7 1 55.09 20.49 44.17 o -15 7 1 0.24 53.50 98.36 o -13 7 1 57.65 35.52 45.54 o -11 7 1 376.09 382.95 36.43 o -9 7 1 246.56 274.58 31.87 o -7 7 1 2530.60 2522.87 71.03 o -5 7 1 3.95 5.46 30.51 o -3 7 1 406.72 338.33 30.74 o -1 7 1 84.72 91.07 26.18 o 1 7 1 1278.62 1253.58 47.13 o 3 7 1 1078.74 1217.38 44.17 o 5 7 1 4.43 5.92 33.70 o 7 7 1 25.11 16.85 35.06 o 9 7 1 342.49 323.75 34.38 o 11 7 1 6.68 68.53 84.01 o 13 7 1 5.18 7.06 39.16 o 15 7 1 3.74 101.09 103.82 o 17 7 1 13.65 8.20 46.22 o -14 8 1 93.38 7.74 43.71 o -12 8 1 70.47 79.69 106.10 o -10 8 1 151.30 125.22 33.47 o -8 8 1 4.48 2.73 15.48 o -6 8 1 46.69 61.24 91.75 o -4 8 1 136.32 133.19 30.51 o -2 8 1 1042.13 985.15 46.67 o 0 8 1 41.08 52.14 83.78 o 2 8 1 1669.94 1632.89 58.97 o 4 8 1 526.51 535.04 38.48 o 6 8 1 57.76 95.17 93.57 o 8 8 1 8.09 29.37 73.77 o 10 8 1 10.24 7.06 39.84 o 12 8 1 69.81 102.91 36.66 o 14 8 1 1.33 136.83 94.71 o -11 9 1 146.81 202.86 99.04 o -9 9 1 401.48 444.65 41.89 o -7 9 1 19.26 52.59 95.85 o -5 9 1 38.43 107.46 102.45 o -3 9 1 127.46 104.96 104.05 o -1 9 1 4.61 97.45 99.95 o 1 9 1 0.05 67.16 92.89 o 3 9 1 1.36 6.60 36.88 o 5 9 1 3.82 29.14 42.12 o 7 9 1 51.25 7.29 40.30 o 9 9 1 7.05 7.51 42.58 o 11 9 1 39.11 109.28 112.24 o -8 10 1 30.35 7.74 43.71 o -6 10 1 96.68 242.70 84.24 o -4 10 1 15.09 143.21 98.36 o -2 10 1 0.58 7.51 42.12 o 0 10 1 25.90 119.30 102.45 o 2 10 1 29.63 7.29 41.21 o 4 10 1 0.00 86.29 106.78 o 6 10 1 39.80 7.74 43.94 o -22 0 2 111.48 65.80 44.40 o -20 0 2 67.93 126.36 94.71 o -18 0 2 167.74 199.67 30.51 o -16 0 2 43.17 44.40 35.29 o -14 0 2 1086.79 1115.15 40.75 o -12 0 2 2541.15 2480.52 57.37 o -10 0 2 21.32 7.97 30.28 o -8 0 2 293.95 314.88 19.81 o -6 0 2 5378.00 4981.77 86.29 o -4 0 2 6012.30 5943.92 101.54 o -2 0 2 1167.15 965.57 22.54 o 0 0 2 428.66 601.75 15.03 o 2 0 2 8501.94 9502.04 128.64 o 4 0 2 10958.78 9101.78 127.04 o 6 0 2 585.19 532.99 21.86 o 8 0 2 282.63 284.14 18.67 o 10 0 2 3616.97 3872.08 75.13 o 12 0 2 126.40 164.61 21.40 o 14 0 2 819.14 626.11 33.70 o 16 0 2 1017.65 1075.54 44.17 o 18 0 2 88.15 121.81 30.28 o 20 0 2 351.71 314.65 36.88 o 22 0 2 120.99 127.95 35.29 o -23 1 2 59.51 48.27 51.68 o -21 1 2 34.33 6.60 36.66 o -19 1 2 489.09 509.54 39.39 o -17 1 2 16.35 5.24 29.60 o -15 1 2 280.90 369.29 30.05 o -13 1 2 1662.21 1890.85 51.91 o -11 1 2 159.61 144.12 20.26 o -9 1 2 1903.81 1801.37 44.17 o -7 1 2 12523.23 11764.45 185.10 o -5 1 2 27946.25 27537.13 297.12 o -3 1 2 2812.09 2741.44 50.77 o -1 1 2 1946.19 1376.75 28.91 o 1 1 2 2364.67 1666.13 33.47 o 3 1 2 19714.28 18448.77 213.10 o 5 1 2 1227.47 890.44 26.87 o 7 1 2 838.91 841.03 27.78 o 9 1 2 14878.12 15080.09 238.60 o 11 1 2 241.17 261.14 22.54 o 13 1 2 761.30 609.72 32.56 o 15 1 2 81.11 81.74 27.09 o 17 1 2 45.99 2.73 15.71 o 19 1 2 630.18 577.84 42.12 o 21 1 2 145.74 102.68 37.79 o 23 1 2 48.13 74.45 112.02 o -22 2 2 34.59 63.29 102.68 o -20 2 2 1315.43 1362.41 57.37 o -18 2 2 33.34 6.37 36.43 o -16 2 2 1079.45 989.48 44.17 o -14 2 2 104.53 128.64 24.36 o -12 2 2 4388.44 4555.33 93.57 o -10 2 2 166.01 168.94 20.04 o -8 2 2 913.97 901.14 29.14 o -6 2 2 1063.81 1243.34 33.70 o -4 2 2 4872.27 5017.97 78.55 o -2 2 2 202.55 146.40 15.03 o 0 2 2 51.04 71.49 13.66 o 2 2 2 1137.13 1406.35 32.79 o 4 2 2 2733.28 2331.40 47.58 o 6 2 2 256.92 349.25 20.26 o 8 2 2 36.32 100.86 17.76 o 10 2 2 144.08 152.09 20.95 o 12 2 2 3693.54 4166.92 82.42 o 14 2 2 46.27 53.50 29.37 o 16 2 2 3993.23 4396.64 101.32 o 18 2 2 31.75 105.41 92.89 o 20 2 2 207.41 169.85 34.61 o 22 2 2 18.95 98.81 114.98 o -21 3 2 332.89 354.72 40.98 o -19 3 2 263.96 311.69 35.29 o -17 3 2 73.89 47.58 89.02 o -15 3 2 244.62 183.28 31.42 o -13 3 2 6.16 44.40 71.03 o -11 3 2 1677.33 1733.52 48.04 o -9 3 2 263.21 298.03 23.45 o -7 3 2 65.54 76.73 17.08 o -5 3 2 13.22 38.25 17.76 o -3 3 2 73.84 86.74 15.25 o -1 3 2 331.73 354.26 20.04 o 1 3 2 750.50 947.59 28.69 o 3 3 2 25.06 79.00 15.25 o 5 3 2 3898.86 4889.10 85.38 o 7 3 2 338.75 508.85 25.04 o 9 3 2 1569.84 1636.30 45.54 o 11 3 2 5.13 2.05 11.61 o 13 3 2 9.20 45.31 71.72 o 15 3 2 396.39 344.93 32.79 o 17 3 2 1630.41 1578.25 59.65 o 19 3 2 108.52 120.90 33.70 o 21 3 2 39.53 6.83 38.48 o -22 4 2 10.51 7.74 43.26 o -20 4 2 65.11 67.16 104.96 o -18 4 2 709.61 707.62 45.31 o -16 4 2 46.79 6.37 35.52 o -14 4 2 464.11 443.06 34.83 o -12 4 2 50.63 59.65 27.09 o -10 4 2 852.04 958.29 36.43 o -8 4 2 1144.36 1342.60 41.66 o -6 4 2 3826.79 4237.04 80.37 o -4 4 2 430.53 584.22 25.50 o -2 4 2 149.50 153.91 17.99 o 0 4 2 3154.26 3334.99 64.89 o 2 4 2 10518.23 11004.92 174.63 o 4 4 2 65.86 56.24 18.21 o 6 4 2 2551.61 2686.34 60.33 o 8 4 2 3275.05 3173.57 69.67 o 10 4 2 1791.53 1727.83 52.59 o 12 4 2 173.12 210.37 28.00 o 14 4 2 1498.85 1605.57 55.10 o 16 4 2 162.64 179.41 31.42 o 18 4 2 0.70 6.60 36.66 o 20 4 2 114.43 8.20 45.54 o -21 5 2 6.20 7.29 40.75 o -19 5 2 128.67 108.37 122.26 o -17 5 2 635.35 821.68 46.90 o -15 5 2 208.94 247.94 33.01 o -13 5 2 40.56 47.36 36.88 o -11 5 2 819.23 829.42 38.70 o -9 5 2 520.02 514.32 32.33 o -7 5 2 502.57 509.54 29.37 o -5 5 2 1126.65 1099.90 37.79 o -3 5 2 127.31 157.32 20.04 o -1 5 2 72.11 51.45 18.67 o 1 5 2 1603.15 1656.57 45.08 o 3 5 2 45.80 7.51 20.26 o 5 5 2 1135.44 1420.92 42.35 o 7 5 2 486.02 527.52 31.19 o 9 5 2 376.31 422.57 30.05 o 11 5 2 101.96 104.28 27.32 o 13 5 2 330.70 255.00 32.10 o 15 5 2 1064.34 972.63 47.13 o 17 5 2 4.50 2.96 16.62 o 19 5 2 16.07 7.06 39.62 o -18 6 2 205.70 173.49 35.75 o -16 6 2 701.37 696.00 46.45 o -14 6 2 65.17 181.23 68.30 o -12 6 2 516.88 512.95 37.11 o -10 6 2 1.23 5.69 31.87 o -8 6 2 397.62 374.53 30.96 o -6 6 2 337.83 273.89 27.55 o -4 6 2 538.84 617.91 31.42 o -2 6 2 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