#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:54:58 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180809 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014028.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_2014028_Fobs loop_ _publ_author_name 'Kettmann, Viktor' 'Sv\N-{(1E)-Amino[3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]methylene}-1H-imidazole-1-carboxamide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o431 _journal_page_last o433 _journal_volume 60 _journal_year 2004 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 32.3220 _cell_length_b 32.3220 _cell_length_c 8.0840 _exptl_crystal_F_000 2952.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file jz1613VIsup2.hkl _cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' IMIDAZOL in R-3 : hexagonal setting' _shelx_refln_list_code 4 _shelx_f_calc_maximum 578.95 _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' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+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 0 3 0 30655.74 26829.50 203.08 o -2 4 0 19629.54 18868.96 157.68 o -4 5 0 50691.96 47486.46 378.39 o -1 5 0 3777.22 3336.82 65.69 o -3 6 0 1546.09 1422.38 27.73 o 0 6 0 87266.44 82365.06 512.39 o -5 7 0 1811.26 1739.07 33.69 o -2 7 0 152054.16 144429.92 686.01 o -7 8 0 34637.70 33158.99 357.46 o -4 8 0 23127.78 23047.89 224.15 o -1 8 0 32266.09 30689.28 245.73 o -6 9 0 106849.26 99934.95 802.19 o -3 9 0 61172.63 59500.49 788.52 o 0 9 0 3477.51 3007.40 57.12 o -8 10 0 10872.72 11560.90 165.70 o -5 10 0 212885.92 201840.25 960.54 o -2 10 0 19089.39 17567.67 200.79 o -10 11 0 8277.31 8129.78 144.78 o -7 11 0 19155.65 19358.07 284.77 o -4 11 0 26892.37 26150.94 246.37 o -1 11 0 14568.63 14353.22 190.73 o -9 12 0 5786.14 5266.85 112.53 o -6 12 0 120587.17 118722.77 1048.40 o -3 12 0 195.18 214.92 12.85 o 0 12 0 27498.75 27058.91 258.33 o -11 13 0 6254.87 5918.77 121.91 o -8 13 0 3020.00 3270.53 66.93 o -5 13 0 5092.90 4548.80 97.42 o -2 13 0 27592.04 28899.31 267.77 o -13 14 0 1907.12 2143.47 44.53 o -10 14 0 3398.41 3213.30 62.65 o -7 14 0 9255.05 8813.67 153.02 o -4 14 0 177.81 187.42 13.07 o -1 14 0 17921.62 18972.17 220.78 o -12 15 0 2814.56 2643.70 52.41 o -9 15 0 10590.50 11217.79 251.09 o -6 15 0 0.50 23.24 12.95 o -3 15 0 2603.77 3023.60 64.17 o 0 15 0 340.39 270.15 24.34 o -14 16 0 1899.72 2040.82 45.17 o -11 16 0 1164.26 1128.78 21.06 o -8 16 0 15734.58 17204.39 219.23 o -5 16 0 80.63 130.37 14.33 o -2 16 0 21389.82 22733.70 239.96 o -16 17 0 386.88 295.65 17.33 o -13 17 0 271.99 319.86 16.49 o -10 17 0 1497.54 1609.70 37.66 o -7 17 0 288.83 215.08 15.66 o -4 17 0 7843.63 8418.99 149.85 o -1 17 0 189.11 465.14 89.48 o -15 18 0 202.68 210.68 22.87 o -12 18 0 10.45 59.01 22.75 o -9 18 0 2924.82 2980.45 58.70 o -6 18 0 3055.68 3098.67 59.01 o -3 18 0 274.47 324.82 17.54 o 0 18 0 73.97 76.73 17.73 o -17 19 0 7735.69 7598.12 135.36 o -14 19 0 667.79 746.00 20.18 o -11 19 0 33964.80 36476.43 332.04 o -8 19 0 9233.53 9124.94 162.97 o -5 19 0 309.96 234.51 17.19 o -2 19 0 1151.52 1223.23 25.86 o -19 20 0 28.34 21.88 18.55 o -16 20 0 3146.96 3218.10 64.87 o -13 20 0 72.82 112.03 25.91 o -10 20 0 212.32 282.38 19.26 o -7 20 0 45.74 54.31 16.40 o -4 20 0 778.41 780.97 24.04 o -1 20 0 4126.36 4630.28 92.18 o -18 21 0 110.08 120.48 19.30 o -15 21 0 2.19 -17.33 17.33 o -12 21 0 3008.17 2867.14 58.61 o -9 21 0 6420.19 6368.57 129.24 o -6 21 0 1311.95 1421.52 31.67 o -3 21 0 501.26 530.78 22.41 o 0 21 0 2754.16 2821.63 58.69 o -20 22 0 1843.30 1837.56 47.33 o -17 22 0 479.85 470.73 21.97 o -14 22 0 119.27 157.33 19.39 o -11 22 0 1812.78 1964.15 39.56 o -8 22 0 3173.84 3112.77 59.78 o -5 22 0 9039.96 9158.46 141.42 o -2 22 0 1144.77 1138.28 27.18 o -22 23 0 28.80 51.77 21.90 o -19 23 0 27.89 -7.55 20.24 o -16 23 0 4028.89 4339.42 122.98 o -13 23 0 6735.57 6926.11 129.77 o -10 23 0 2803.33 2758.47 54.68 o -7 23 0 173.80 204.68 21.08 o -4 23 0 12.66 32.62 20.53 o -1 23 0 32.60 52.83 36.52 o -21 24 0 759.23 841.66 32.08 o -18 24 0 3125.07 3057.99 60.10 o -15 24 0 188.96 219.45 24.57 o -12 24 0 1726.49 1682.22 42.44 o -9 24 0 46.63 11.57 22.18 o -6 24 0 22.57 68.88 20.85 o -3 24 0 96.51 93.42 22.92 o 0 24 0 683.82 712.36 29.48 o -23 25 0 1858.86 1872.37 41.34 o -20 25 0 2890.67 2706.27 56.60 o -17 25 0 2420.90 2334.04 47.67 o -14 25 0 682.19 710.50 26.79 o -11 25 0 2104.34 2005.24 58.36 o -8 25 0 6803.21 6683.89 114.08 o -5 25 0 6285.06 6091.43 126.36 o -2 25 0 955.71 959.14 30.83 o -25 26 0 2992.56 3070.35 60.16 o -22 26 0 142.34 100.58 24.48 o -19 26 0 1961.21 1976.11 39.67 o -16 26 0 3073.64 3069.14 63.87 o -13 26 0 269.93 306.33 24.43 o -10 26 0 488.45 512.94 29.82 o -7 26 0 205.53 193.92 23.98 o -4 26 0 14.22 -11.98 22.80 o -1 26 0 83.56 52.17 24.46 o -24 27 0 712.38 698.42 34.81 o -21 27 0 1929.67 1966.95 39.72 o -18 27 0 635.73 594.50 27.60 o -15 27 0 6123.02 6301.33 104.08 o -12 27 0 46.28 33.46 23.51 o -9 27 0 1651.38 1655.49 34.65 o -6 27 0 25.42 36.09 22.93 o -3 27 0 1319.16 1340.84 36.97 o 0 27 0 2818.54 2895.96 59.64 o -26 28 0 518.30 396.68 29.76 o -23 28 0 179.14 158.51 24.99 o -20 28 0 364.92 356.22 27.05 o -17 28 0 3369.58 3453.77 71.45 o -14 28 0 2238.35 2287.70 44.64 o -11 28 0 320.23 207.43 25.74 o -8 28 0 1865.21 1873.94 39.42 o -5 28 0 2.83 36.09 23.77 o -2 28 0 2648.22 2762.06 86.48 o -28 29 0 1.06 -18.09 25.79 o -25 29 0 2628.18 2551.30 82.14 o -22 29 0 27.17 17.20 23.74 o -19 29 0 91.51 104.83 23.13 o -16 29 0 1729.25 1691.34 36.84 o -13 29 0 316.63 332.87 25.94 o -10 29 0 537.30 535.01 27.61 o -7 29 0 386.15 449.30 26.64 o -4 29 0 2903.77 2750.88 75.37 o -1 29 0 10.91 33.53 25.39 o -27 30 0 417.82 351.54 29.76 o -24 30 0 394.99 406.00 36.29 o -21 30 0 75.76 75.92 24.58 o -18 30 0 427.91 416.04 26.96 o -15 30 0 167.71 161.10 24.82 o -12 30 0 509.63 545.82 27.82 o -9 30 0 89.25 107.52 23.71 o -6 30 0 1252.09 1185.47 35.08 o -3 30 0 148.11 184.30 29.98 o 0 30 0 72.90 127.53 35.03 o -29 31 0 18.82 4.90 31.05 o -26 31 0 2982.27 2996.73 55.51 o -23 31 0 2316.14 2222.60 80.89 o -20 31 0 94.80 27.15 25.21 o -17 31 0 42.18 37.95 24.06 o -14 31 0 708.86 714.46 29.87 o -11 31 0 42.40 9.78 24.07 o -8 31 0 0.01 38.50 23.30 o -5 31 0 69.08 7.89 26.04 o -2 31 0 463.19 465.65 36.39 o -31 32 0 21.82 -21.92 33.36 o -28 32 0 264.59 159.02 33.68 o -25 32 0 939.25 912.24 35.47 o -22 32 0 4.24 53.66 25.30 o -19 32 0 0.94 22.05 24.58 o -16 32 0 20.28 38.81 23.95 o -13 32 0 9.88 -24.96 28.82 o -10 32 0 253.10 242.07 27.08 o -7 32 0 739.23 638.01 35.38 o -4 32 0 184.11 179.21 39.40 o -1 32 0 80.23 70.02 33.90 o -30 33 0 0.48 -31.03 33.94 o -27 33 0 530.77 594.00 40.41 o -24 33 0 2.94 -26.73 26.73 o -21 33 0 675.53 625.12 38.23 o -18 33 0 127.50 61.63 26.85 o -15 33 0 1574.65 1488.82 45.87 o -12 33 0 104.74 133.16 38.57 o -9 33 0 10.50 -25.62 25.62 o -6 33 0 1026.80 1078.51 46.13 o -3 33 0 14.70 39.41 33.13 o 0 33 0 91.73 74.82 37.84 o -32 34 0 99.20 143.14 38.87 o -29 34 0 176.17 237.24 34.72 o -26 34 0 53.82 73.23 34.29 o -23 34 0 118.16 95.72 26.00 o -20 34 0 1243.54 1317.31 38.30 o -17 34 0 236.79 267.54 28.99 o -14 34 0 405.28 433.28 30.39 o -11 34 0 49.50 55.84 25.47 o -8 34 0 28.92 129.87 33.57 o -5 34 0 30.88 91.93 34.10 o -2 34 0 63.84 4.05 36.06 o -31 35 0 154.00 212.29 37.16 o -28 35 0 65.50 48.76 35.46 o -25 35 0 59.87 56.39 33.69 o -22 35 0 49.86 50.89 27.18 o -19 35 0 521.68 605.96 32.67 o -16 35 0 643.53 627.53 33.12 o -13 35 0 124.29 101.02 27.48 o -10 35 0 104.92 175.09 42.96 o -7 35 0 16.26 -0.18 34.25 o -4 35 0 113.33 96.61 36.96 o -30 36 0 8.26 -24.42 73.27 o -27 36 0 0.07 44.75 33.38 o -24 36 0 2.18 31.93 33.92 o -21 36 0 65.41 102.37 28.33 o -18 36 0 4.16 11.95 27.46 o -15 36 0 165.05 131.90 28.62 o -12 36 0 3.45 15.04 33.51 o -9 36 0 0.13 17.05 33.71 o -6 36 0 38.82 -21.37 77.84 o -26 37 0 9.57 -35.06 35.06 o -23 37 0 365.89 363.91 77.29 o -20 37 0 799.56 741.33 36.83 o -17 37 0 73.74 135.23 29.55 o -14 37 0 32.88 71.18 34.50 o -11 37 0 10.58 11.54 35.29 o -22 38 0 14.78 -1.13 35.90 o -19 38 0 63.22 70.73 42.21 o -16 38 0 33.02 -4.37 34.90 o -1 1 1 47051.00 47783.89 412.61 o -3 2 1 46357.19 43027.24 292.61 o 0 2 1 33081.57 31733.54 321.64 o -5 3 1 1940.70 1826.86 55.29 o -2 3 1 47534.23 44036.71 312.54 o 1 3 1 1046.74 1168.07 23.78 o -7 4 1 63490.10 60952.24 957.24 o -4 4 1 131842.41 120256.05 937.10 o -1 4 1 9162.66 9158.04 128.33 o 2 4 1 0.16 7.65 9.33 o -9 5 1 27508.70 27122.85 345.55 o -6 5 1 27093.41 27618.40 617.53 o -3 5 1 2113.61 2385.03 46.09 o 0 5 1 103719.90 94649.14 1319.14 o 3 5 1 1683.75 2086.55 45.05 o -11 6 1 37710.93 36709.18 571.23 o -8 6 1 53324.24 51972.13 744.04 o -5 6 1 196458.20 179075.61 2107.06 o -2 6 1 85677.91 79495.34 717.38 o 1 6 1 43863.78 40959.23 386.81 o 4 6 1 4730.58 5362.10 154.04 o -13 7 1 1669.14 1522.03 31.44 o -10 7 1 9830.13 9799.26 154.14 o -7 7 1 9633.90 9761.35 149.38 o -4 7 1 8478.36 8155.72 181.75 o -1 7 1 2699.28 2233.46 46.24 o 2 7 1 16030.70 14189.80 179.85 o 5 7 1 1872.49 1760.22 42.66 o -15 8 1 2722.19 3097.95 72.10 o -12 8 1 824.55 783.43 16.38 o -9 8 1 8272.43 8589.10 193.18 o -6 8 1 335179.84 292753.00 5222.06 o -3 8 1 16532.15 16388.35 231.42 o 0 8 1 6404.79 6351.87 124.88 o 3 8 1 1037.70 859.19 39.82 o 6 8 1 6916.99 6890.29 131.55 o -17 9 1 67.08 -0.23 14.29 o -14 9 1 3160.05 3262.58 61.95 o -11 9 1 470.47 412.62 13.37 o -8 9 1 10589.93 10633.84 188.85 o -5 9 1 106189.61 104992.75 1440.19 o -2 9 1 22497.17 21816.61 230.33 o 1 9 1 2568.16 2398.41 48.69 o 4 9 1 7.73 10.97 12.06 o 7 9 1 14873.36 15292.46 197.88 o -19 10 1 19823.43 20426.67 316.58 o -16 10 1 902.05 1017.77 20.64 o -13 10 1 3392.65 3555.67 70.72 o -10 10 1 4329.98 3911.02 77.29 o -7 10 1 39278.52 35308.92 309.74 o -4 10 1 655.79 734.50 19.28 o -1 10 1 500.40 479.37 17.53 o 2 10 1 3776.34 3901.28 121.49 o 5 10 1 685.59 707.49 17.92 o 8 10 1 2666.64 2723.04 63.60 o -21 11 1 3297.01 3191.14 66.41 o -18 11 1 1558.96 1595.63 37.54 o -15 11 1 1849.09 1929.77 40.55 o -12 11 1 0.51 6.15 11.82 o -9 11 1 37299.84 35581.14 523.22 o -6 11 1 29065.52 26638.39 400.32 o -3 11 1 1652.54 1624.02 39.82 o 0 11 1 73.42 80.31 11.94 o 3 11 1 9622.89 9860.82 226.06 o 6 11 1 11952.85 11816.61 175.13 o 9 11 1 1892.79 1869.52 36.59 o -23 12 1 1289.58 1203.37 32.56 o -20 12 1 101.98 145.50 17.63 o -17 12 1 1578.03 1629.93 33.76 o -14 12 1 339.80 342.10 15.34 o -11 12 1 893.13 979.50 26.45 o -8 12 1 47316.22 44638.00 477.22 o -5 12 1 271.27 224.00 12.76 o -2 12 1 25008.42 24654.35 384.18 o 1 12 1 15456.49 15687.24 198.32 o 4 12 1 1412.43 1533.92 29.14 o 7 12 1 81.64 60.83 16.01 o 10 12 1 57.18 53.78 18.25 o -25 13 1 22.36 50.59 20.64 o -22 13 1 64.61 64.41 18.23 o -19 13 1 2310.18 2388.73 47.87 o -16 13 1 111.80 97.75 15.14 o -13 13 1 31958.40 30328.21 279.94 o -10 13 1 20504.88 18778.04 471.79 o -7 13 1 279.45 315.34 13.69 o -4 13 1 2597.69 2745.72 58.67 o -1 13 1 2903.86 2770.25 54.34 o 2 13 1 254.15 286.57 18.26 o 5 13 1 2055.29 1966.76 39.98 o 8 13 1 4656.92 4932.89 100.04 o 11 13 1 2003.57 2098.56 40.84 o -27 14 1 6298.19 6035.83 100.45 o -24 14 1 1435.13 1572.03 44.60 o -21 14 1 932.16 969.72 25.11 o -18 14 1 1142.90 985.00 23.32 o -15 14 1 9378.36 9915.65 248.92 o -12 14 1 20246.54 21489.47 235.52 o -9 14 1 6671.98 6130.15 169.24 o -6 14 1 14893.64 14966.75 297.95 o -3 14 1 224.73 203.02 14.01 o 0 14 1 0.82 -13.49 13.49 o 3 14 1 1830.00 1761.32 35.14 o 6 14 1 3287.43 3701.40 82.25 o 9 14 1 2640.36 2689.08 52.79 o 12 14 1 76.54 28.01 22.50 o -29 15 1 734.92 612.68 32.05 o -26 15 1 696.35 671.91 26.90 o -23 15 1 379.08 462.19 22.14 o -20 15 1 1041.83 1157.50 24.63 o -17 15 1 3012.18 2958.37 58.99 o -14 15 1 43573.73 43915.76 597.74 o -11 15 1 9798.03 10014.66 182.68 o -8 15 1 2341.77 2406.08 51.46 o -5 15 1 1868.92 1562.52 30.69 o -2 15 1 0.06 11.93 13.39 o 1 15 1 341.62 289.13 16.38 o 4 15 1 2710.76 2775.49 57.44 o 7 15 1 327.56 367.88 32.43 o 10 15 1 29.65 22.84 21.05 o 13 15 1 368.73 347.09 30.59 o -31 16 1 1564.09 1592.85 40.75 o -28 16 1 1187.00 1123.15 30.85 o -25 16 1 859.45 954.39 28.08 o -22 16 1 3309.20 3032.25 60.83 o -19 16 1 129.67 88.93 17.30 o -16 16 1 3277.71 3410.17 76.03 o -13 16 1 7109.26 6940.65 137.64 o -10 16 1 1148.80 1377.86 28.02 o -7 16 1 2453.62 2650.61 54.69 o -4 16 1 0.41 12.02 13.57 o -1 16 1 305.05 305.07 16.29 o 2 16 1 1298.64 1177.93 25.95 o 5 16 1 74.34 72.91 18.66 o 8 16 1 119.70 119.26 20.61 o 11 16 1 228.84 211.05 27.00 o 14 16 1 3221.22 3225.20 70.24 o -33 17 1 18.56 35.31 28.22 o -30 17 1 331.47 325.44 28.93 o -27 17 1 464.89 459.59 28.67 o -24 17 1 96.21 87.15 24.80 o -21 17 1 1221.21 1101.56 26.20 o -18 17 1 230.97 318.04 26.93 o -15 17 1 2937.83 2998.37 62.37 o -12 17 1 1043.96 867.70 21.24 o -9 17 1 48530.85 47142.50 716.40 o -6 17 1 2023.69 1909.49 39.04 o -3 17 1 5202.07 5412.29 114.93 o 0 17 1 32.73 29.68 15.64 o 3 17 1 872.83 805.29 31.40 o 6 17 1 158.33 154.98 23.29 o 9 17 1 633.61 582.42 47.56 o 12 17 1 22.25 13.59 25.65 o 15 17 1 453.82 457.01 32.20 o -35 18 1 509.21 522.20 35.73 o -32 18 1 510.00 547.01 36.73 o -29 18 1 39.51 20.10 23.21 o -26 18 1 2.40 -1.25 21.74 o -23 18 1 1339.11 1308.08 31.97 o -20 18 1 192.58 222.68 19.81 o -17 18 1 10037.11 9511.29 216.39 o -14 18 1 2547.31 2162.91 43.43 o -11 18 1 74124.88 69848.05 1061.61 o -8 18 1 502.81 433.63 18.37 o -5 18 1 305.52 302.43 16.57 o -2 18 1 240.46 234.45 17.32 o 1 18 1 13.25 -0.78 17.46 o 4 18 1 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