#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226572.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_2226572_Fobs loop_ _publ_author_name 'Asiri, Abdullah M.' 'Khan, Salman A.' 'Tan, Kong Wai' 'Ng, Seik Weng' _publ_section_title ; 4-{[4-(Dimethylamino)benzylidene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one ; _journal_coeditor_code KP2268 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1751 _journal_volume 66 _journal_year 2010 _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 101.426 _cell_angle_gamma 90.000 _cell_length_a 17.7275 _cell_length_b 6.7552 _cell_length_c 29.3875 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file kp2268Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 452.04 _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 2049.65 1978.97 39.05 o 4 0 0 3639.41 3451.42 70.96 o 6 0 0 34915.75 34367.76 523.98 o 8 0 0 4792.16 4906.22 110.65 o 10 0 0 871.93 984.82 55.42 o 12 0 0 338.58 357.21 38.87 o 14 0 0 572.55 574.54 55.32 o 16 0 0 12.01 5.14 22.48 o 18 0 0 98.02 92.54 34.34 o 20 0 0 406.50 401.18 70.19 o 22 0 0 1.69 -44.34 70.29 o 1 1 0 41487.41 37677.51 435.63 o 3 1 0 7609.75 7163.67 75.73 o 5 1 0 12355.10 12322.56 113.79 o 7 1 0 688.84 804.91 19.47 o 9 1 0 5778.62 6158.57 67.82 o 11 1 0 504.59 461.29 29.54 o 13 1 0 551.15 520.10 34.33 o 15 1 0 642.01 646.88 41.48 o 17 1 0 286.27 306.15 40.29 o 19 1 0 223.23 160.50 30.15 o 21 1 0 0.00 -29.74 19.82 o 0 2 0 19821.88 18018.88 511.56 o 2 2 0 2770.35 2337.31 36.21 o 4 2 0 18643.05 18786.04 169.55 o 6 2 0 52.25 38.09 7.99 o 8 2 0 3156.36 3160.02 45.75 o 10 2 0 2.46 7.67 7.23 o 12 2 0 617.41 621.16 35.62 o 14 2 0 661.42 625.90 39.94 o 16 2 0 19.59 11.46 17.51 o 18 2 0 818.66 759.33 51.25 o 20 2 0 649.14 716.43 58.86 o 1 3 0 47.93 47.11 8.21 o 3 3 0 33.70 30.53 9.95 o 5 3 0 504.72 511.34 17.66 o 7 3 0 1819.52 1807.16 34.62 o 9 3 0 2329.36 2222.39 61.09 o 11 3 0 127.30 157.04 15.27 o 13 3 0 1548.30 1479.62 51.43 o 15 3 0 275.81 274.17 30.47 o 17 3 0 190.35 179.73 31.83 o 19 3 0 454.16 427.69 47.63 o 21 3 0 102.90 82.70 31.31 o 0 4 0 2674.41 2732.29 61.78 o 2 4 0 633.14 805.73 27.83 o 4 4 0 1585.57 1609.59 39.00 o 6 4 0 331.51 325.53 22.31 o 8 4 0 0.93 -1.34 9.85 o 10 4 0 38.59 17.58 14.22 o 12 4 0 935.20 821.55 40.67 o 14 4 0 384.49 332.00 37.71 o 16 4 0 45.64 -1.53 31.82 o 18 4 0 155.29 186.06 35.97 o 20 4 0 297.23 348.43 118.64 o 1 5 0 6546.31 6422.64 92.85 o 3 5 0 769.34 763.15 32.32 o 5 5 0 0.50 -2.87 11.26 o 7 5 0 316.01 270.28 24.01 o 9 5 0 781.59 744.03 38.61 o 11 5 0 4091.93 3965.91 77.52 o 13 5 0 0.19 2.56 18.33 o 15 5 0 126.03 91.09 31.29 o 17 5 0 404.88 386.50 64.71 o 0 6 0 3155.71 3042.52 104.40 o 2 6 0 2282.86 2271.80 89.02 o 4 6 0 472.64 411.49 33.78 o 6 6 0 1958.90 1840.65 74.92 o 8 6 0 24.75 9.76 15.10 o 10 6 0 990.55 1079.58 45.22 o 12 6 0 705.83 732.05 42.44 o 14 6 0 13.32 0.11 23.87 o 16 6 0 805.26 981.57 96.75 o 1 7 0 1234.90 1174.85 56.47 o 3 7 0 1812.93 1841.13 87.44 o 5 7 0 2211.46 2073.77 77.52 o 7 7 0 14.01 14.90 18.54 o 9 7 0 9.41 6.03 16.96 o 11 7 0 3.74 3.95 17.16 o 13 7 0 530.70 687.55 109.03 o 0 8 0 221.44 219.05 43.46 o 2 8 0 66.57 58.33 21.80 o 4 8 0 198.67 214.21 30.78 o 6 8 0 450.02 474.88 42.51 o 8 8 0 54.41 70.39 35.52 o -21 1 1 98.25 78.57 31.42 o -19 1 1 138.34 108.79 25.95 o -17 1 1 18.39 14.16 17.41 o -15 1 1 1257.22 1278.19 49.28 o -13 1 1 52.63 55.48 16.06 o -11 1 1 904.13 920.15 35.47 o -9 1 1 4520.10 4787.22 55.76 o -7 1 1 109.14 120.19 8.74 o -5 1 1 1410.57 1438.14 22.96 o -3 1 1 16931.21 16131.79 140.84 o -1 1 1 305.69 231.19 9.93 o 1 1 1 36222.61 34874.18 315.14 o 3 1 1 18878.64 18318.45 175.66 o 5 1 1 675.20 747.21 16.58 o 7 1 1 0.01 1.81 4.97 o 9 1 1 958.94 921.48 22.83 o 11 1 1 168.58 206.04 21.68 o 13 1 1 430.79 400.77 30.98 o 15 1 1 4.05 -14.44 14.88 o 17 1 1 581.22 502.30 41.19 o 19 1 1 7.05 2.11 20.70 o 21 1 1 14.23 -7.36 22.20 o -22 2 1 4.74 -26.38 21.31 o -20 2 1 102.66 63.09 26.54 o -18 2 1 1660.10 1498.54 60.61 o -16 2 1 144.71 169.89 25.62 o -14 2 1 302.53 283.49 28.30 o -12 2 1 1257.22 1197.35 33.12 o -10 2 1 1325.10 1131.57 26.59 o -8 2 1 1050.68 1106.11 25.35 o -6 2 1 11783.67 11775.08 115.62 o -4 2 1 11247.08 11334.26 108.79 o -2 2 1 1808.66 1651.53 26.16 o 0 2 1 603.00 648.69 19.24 o 2 2 1 7263.32 7253.63 81.77 o 4 2 1 5307.02 5063.19 69.16 o 6 2 1 368.42 452.45 22.59 o 8 2 1 16.36 23.07 7.76 o 10 2 1 1750.94 1749.00 33.43 o 12 2 1 10.77 26.39 13.76 o 14 2 1 443.61 429.08 34.36 o 16 2 1 568.27 495.97 39.94 o 18 2 1 0.33 -8.67 20.32 o 20 2 1 488.73 515.59 47.86 o -21 3 1 161.85 222.22 39.74 o -19 3 1 317.91 335.09 41.98 o -17 3 1 605.00 541.04 48.71 o -15 3 1 38.32 27.60 17.35 o -13 3 1 4954.46 4906.78 96.34 o -11 3 1 291.35 254.89 18.00 o -9 3 1 699.58 723.10 24.09 o -7 3 1 15997.52 16861.06 229.92 o -5 3 1 464.71 540.11 19.42 o -3 3 1 1226.93 1169.48 32.25 o -1 3 1 486.94 465.55 16.19 o 1 3 1 125.24 168.00 14.86 o 3 3 1 169.89 144.10 13.52 o 5 3 1 3348.25 3238.64 46.08 o 7 3 1 3565.50 3574.85 51.89 o 9 3 1 1172.51 1089.14 32.50 o 11 3 1 2118.13 1953.96 40.36 o 13 3 1 845.18 778.60 41.65 o 15 3 1 512.03 436.51 41.60 o 17 3 1 81.15 86.82 26.85 o 19 3 1 233.49 184.34 44.52 o 21 3 1 956.28 1095.45 77.22 o -20 4 1 3.91 -7.90 33.12 o -18 4 1 411.70 432.50 47.51 o -16 4 1 202.65 175.43 31.02 o -14 4 1 82.33 35.76 20.99 o -12 4 1 2903.26 2918.41 79.18 o -10 4 1 384.55 502.57 35.03 o -8 4 1 1944.15 2111.70 65.33 o -6 4 1 1263.75 1171.42 34.53 o -4 4 1 531.63 617.10 30.26 o -2 4 1 785.61 748.26 26.38 o 0 4 1 1209.78 1266.67 29.63 o 2 4 1 802.06 793.97 40.78 o 4 4 1 306.00 355.17 22.17 o 6 4 1 429.67 444.32 25.58 o 8 4 1 17.50 11.73 10.89 o 10 4 1 1588.50 1612.68 44.09 o 12 4 1 3475.51 3017.94 83.57 o 14 4 1 127.18 134.10 28.57 o 16 4 1 337.33 314.32 40.50 o 18 4 1 1751.82 1902.33 82.37 o -17 5 1 295.76 277.54 55.64 o -15 5 1 22.33 -7.48 20.69 o -13 5 1 7.65 -7.39 17.56 o -11 5 1 1031.14 1004.62 39.68 o -9 5 1 139.15 115.15 19.12 o -7 5 1 2.37 -2.01 11.29 o -5 5 1 346.02 334.42 27.52 o -3 5 1 5951.86 5774.89 88.29 o -1 5 1 426.86 427.14 31.65 o 1 5 1 289.35 284.59 22.85 o 3 5 1 3461.96 3306.26 63.82 o 5 5 1 1407.77 1335.70 40.81 o 7 5 1 758.54 757.27 36.82 o 9 5 1 268.03 266.66 27.81 o 11 5 1 650.04 617.13 35.94 o 13 5 1 217.18 169.37 30.58 o 15 5 1 178.01 184.13 62.97 o 17 5 1 549.97 664.64 60.18 o -16 6 1 8.72 -30.94 56.13 o -14 6 1 128.71 127.84 54.11 o -12 6 1 729.03 706.89 42.03 o -10 6 1 213.24 197.11 24.86 o -8 6 1 180.05 137.70 26.87 o -6 6 1 77.39 91.24 19.63 o -4 6 1 85.60 76.12 18.88 o -2 6 1 3669.33 3529.84 80.22 o 0 6 1 1213.01 1145.45 60.52 o 2 6 1 144.63 153.81 22.74 o 4 6 1 1944.82 1919.70 59.69 o 6 6 1 1365.58 1335.83 50.91 o 8 6 1 190.10 176.44 23.76 o 10 6 1 17.47 34.94 23.72 o 12 6 1 88.18 50.50 28.09 o 14 6 1 0.47 -6.77 41.22 o 16 6 1 957.75 984.29 128.24 o -13 7 1 1067.23 1107.88 133.71 o -11 7 1 224.93 206.49 29.51 o -9 7 1 76.36 70.82 21.41 o -7 7 1 353.00 469.39 39.43 o -5 7 1 83.12 66.86 24.71 o -3 7 1 698.84 713.06 73.93 o -1 7 1 1590.40 1652.82 59.50 o 1 7 1 829.16 922.82 60.00 o 3 7 1 205.17 235.44 28.74 o 5 7 1 172.94 176.09 50.18 o 7 7 1 2039.94 1914.36 65.93 o 9 7 1 89.09 76.26 22.64 o 11 7 1 68.97 117.05 24.78 o 13 7 1 474.75 424.65 57.63 o -8 8 1 172.14 153.87 42.36 o -6 8 1 571.75 703.99 51.04 o -4 8 1 623.27 670.26 48.70 o -2 8 1 646.63 685.86 63.47 o 0 8 1 429.17 478.43 41.69 o 2 8 1 761.54 822.45 53.98 o 4 8 1 944.68 1065.19 92.38 o 6 8 1 263.73 262.97 33.45 o 8 8 1 462.38 456.58 42.82 o -22 0 2 436.08 447.49 65.67 o -20 0 2 178.97 142.17 42.53 o -18 0 2 637.06 632.17 64.40 o -16 0 2 4159.78 4165.21 132.49 o -14 0 2 5094.04 5117.13 193.78 o -12 0 2 2294.01 2515.76 85.46 o -10 0 2 154.91 192.00 25.95 o -8 0 2 3.62 1.29 5.04 o -6 0 2 928.98 978.76 23.48 o -4 0 2 3399.97 3398.51 51.35 o -2 0 2 33347.16 31367.33 473.02 o 0 0 2 2461.49 1847.01 49.56 o 2 0 2 281.37 193.60 14.68 o 4 0 2 2926.39 2760.58 44.80 o 6 0 2 3814.22 3835.19 92.64 o 8 0 2 3024.41 3029.12 82.78 o 10 0 2 1455.75 1451.67 60.54 o 12 0 2 353.68 286.76 36.86 o 14 0 2 15639.67 16230.24 317.00 o 16 0 2 1.79 -2.52 22.38 o 18 0 2 141.58 157.26 41.09 o 20 0 2 938.73 919.27 87.52 o 22 0 2 5.70 -66.65 94.16 o -21 1 2 71.08 73.67 27.23 o -19 1 2 572.41 530.32 44.11 o -17 1 2 374.11 369.10 35.23 o -15 1 2 2072.97 2125.05 62.98 o -13 1 2 74.79 119.62 19.55 o -11 1 2 78.77 72.75 9.80 o -9 1 2 4575.37 4985.56 58.32 o -7 1 2 265.53 294.71 17.29 o -5 1 2 3852.83 3700.38 42.80 o -3 1 2 14145.48 13132.49 143.02 o -1 1 2 1471.70 1392.54 30.61 o 1 1 2 370.01 299.31 13.72 o 3 1 2 1328.12 1378.19 24.14 o 5 1 2 4294.66 4345.79 60.49 o 7 1 2 1015.02 1164.31 21.95 o 9 1 2 3511.17 3664.05 54.22 o 11 1 2 1463.22 1549.30 47.38 o 13 1 2 126.38 117.69 21.31 o 15 1 2 3822.75 4075.47 92.68 o 17 1 2 10.30 13.66 19.08 o 19 1 2 332.79 326.17 38.73 o 21 1 2 147.64 84.44 42.63 o -22 2 2 0.29 -41.92 39.68 o -20 2 2 20.51 9.81 22.22 o -18 2 2 81.68 93.97 25.14 o -16 2 2 1932.07 1838.76 71.15 o -14 2 2 3026.99 3167.77 75.60 o -12 2 2 857.96 783.45 27.29 o -10 2 2 1175.35 1297.95 28.75 o -8 2 2 3542.10 3739.76 50.69 o -6 2 2 4870.20 4881.80 63.78 o -4 2 2 13630.62 13656.20 127.83 o -2 2 2 2.57 1.26 4.82 o 0 2 2 6647.35 6505.20 66.49 o 2 2 2 3426.30 3337.48 46.70 o 4 2 2 6559.68 6752.22 71.95 o 6 2 2 2962.59 3465.63 52.24 o 8 2 2 1138.21 1237.83 27.11 o 10 2 2 93.81 95.02 10.98 o 12 2 2 749.53 801.38 39.22 o 14 2 2 0.11 6.34 14.62 o 16 2 2 110.87 66.80 21.91 o 18 2 2 317.77 284.04 35.79 o 20 2 2 428.09 429.96 45.40 o -21 3 2 574.74 754.63 84.07 o -19 3 2 26.43 27.64 24.02 o -17 3 2 72.88 68.94 23.72 o -15 3 2 21.58 -8.07 15.84 o -13 3 2 2.34 -3.20 12.83 o -11 3 2 56.12 66.96 11.90 o -9 3 2 2850.78 2918.16 47.87 o -7 3 2 727.94 925.50 24.70 o -5 3 2 7178.86 7777.87 97.10 o -3 3 2 7777.70 7712.05 143.10 o -1 3 2 1300.37 1261.28 26.91 o 1 3 2 1054.50 1055.08 41.61 o 3 3 2 1317.21 1381.78 32.35 o 5 3 2 0.28 -3.99 7.21 o 7 3 2 49.13 29.66 9.86 o 9 3 2 95.58 102.42 14.75 o 11 3 2 105.22 121.20 14.43 o 13 3 2 363.98 393.00 35.74 o 15 3 2 2.27 1.95 16.23 o 17 3 2 120.36 96.24 33.03 o 19 3 2 75.63 67.02 27.18 o -20 4 2 64.56 5.19 55.53 o -18 4 2 0.95 13.28 22.63 o -16 4 2 255.43 191.26 32.28 o -14 4 2 292.01 347.75 48.59 o -12 4 2 169.83 157.02 18.54 o -10 4 2 3379.30 2971.08 69.04 o -8 4 2 20.40 23.92 11.10 o -6 4 2 31.87 13.46 11.34 o -4 4 2 4824.27 4693.68 165.26 o -2 4 2 2541.11 2662.56 40.18 o 0 4 2 36.26 36.74 11.53 o 2 4 2 2262.40 2370.40 48.45 o 4 4 2 1436.70 1535.74 39.45 o 6 4 2 601.68 617.58 28.84 o 8 4 2 258.91 252.42 21.13 o 10 4 2 1.70 17.65 12.09 o 12 4 2 385.76 301.54 28.32 o 14 4 2 617.92 599.28 49.63 o 16 4 2 756.57 678.75 76.74 o 18 4 2 0.10 2.69 22.58 o -17 5 2 621.24 529.98 68.04 o -15 5 2 62.66 59.80 25.41 o -13 5 2 84.99 75.06 34.43 o -11 5 2 1042.66 1199.52 42.16 o -9 5 2 8405.38 8014.48 116.51 o -7 5 2 5.04 1.07 11.49 o -5 5 2 129.87 95.90 17.23 o -3 5 2 1463.46 1549.63 42.23 o -1 5 2 799.43 815.89 37.01 o 1 5 2 119.28 105.44 19.40 o 3 5 2 4269.53 4207.74 74.20 o 5 5 2 530.30 490.96 30.13 o 7 5 2 183.60 187.84 21.72 o 9 5 2 302.37 311.49 26.48 o 11 5 2 659.45 656.74 37.10 o 13 5 2 1985.31 1771.93 81.81 o 15 5 2 290.93 316.55 42.56 o 17 5 2 150.51 182.69 38.53 o -16 6 2 1096.38 1383.44 100.31 o -14 6 2 36.91 4.73 54.82 o -12 6 2 1.92 -4.96 15.14 o -10 6 2 38.31 -0.07 15.32 o -8 6 2 878.45 796.65 41.90 o -6 6 2 281.86 259.93 27.53 o -4 6 2 1608.86 1487.48 77.84 o -2 6 2 829.21 901.10 46.55 o 0 6 2 495.65 444.52 39.30 o 2 6 2 407.03 433.78 33.69 o 4 6 2 4635.64 4660.62 96.07 o 6 6 2 2.39 -11.72 16.64 o 8 6 2 11.27 -6.37 16.72 o 10 6 2 2.51 -20.29 13.95 o 12 6 2 250.96 294.18 40.76 o 14 6 2 119.72 49.38 35.05 o 16 6 2 58.43 37.65 58.40 o -13 7 2 1158.25 1170.99 135.12 o -11 7 2 476.15 522.79 50.23 o -9 7 2 32.98 18.20 17.56 o -7 7 2 30.65 51.37 20.14 o -5 7 2 238.98 211.58 28.01 o -3 7 2 2075.95 2217.78 69.14 o -1 7 2 95.61 96.24 21.58 o 1 7 2 117.98 159.35 25.32 o 3 7 2 794.34 733.65 52.38 o 5 7 2 217.12 210.81 30.87 o 7 7 2 0.91 6.96 16.96 o 9 7 2 61.64 95.89 23.37 o 11 7 2 527.90 640.61 65.84 o 13 7 2 448.74 384.29 55.67 o -8 8 2 47.43 89.67 36.54 o -6 8 2 0.56 -3.74 18.52 o -4 8 2 322.24 339.38 36.61 o -2 8 2 21.75 -1.10 20.26 o 0 8 2 1020.93 1114.73 74.28 o 2 8 2 106.28 125.75 26.07 o 4 8 2 20.84 26.57 18.98 o 6 8 2 4.92 -18.65 16.14 o 8 8 2 59.26 65.38 23.22 o -21 1 3 29.28 -15.45 27.96 o -19 1 3 490.91 508.78 42.57 o -17 1 3 1715.79 1644.13 59.29 o -15 1 3 492.69 519.28 37.04 o -13 1 3 4305.19 4340.32 86.02 o -11 1 3 1046.67 1045.85 32.30 o -9 1 3 264.09 304.90 16.21 o -7 1 3 12391.29 12813.41 158.60 o -5 1 3 16134.90 15675.11 177.24 o -3 1 3 4476.13 4218.67 48.18 o 1 1 3 18756.76 17907.26 154.60 o 3 1 3 10332.32 10016.92 134.35 o 5 1 3 1365.01 1346.72 23.42 o 7 1 3 742.91 718.82 17.57 o 9 1 3 2493.47 2500.99 38.37 o 11 1 3 327.67 429.66 30.49 o 13 1 3 723.78 759.60 40.79 o 15 1 3 4258.16 4422.83 97.45 o 17 1 3 1187.10 1245.22 57.67 o 19 1 3 241.17 258.78 36.82 o 21 1 3 213.06 161.38 37.25 o -22 2 3 680.46 709.87 63.24 o -20 2 3 20.29 0.76 20.74 o -18 2 3 388.80 401.54 37.81 o -16 2 3 7385.50 7514.53 143.24 o -14 2 3 496.64 434.30 32.62 o -12 2 3 742.64 823.66 24.13 o -10 2 3 210.55 257.38 15.70 o -8 2 3 44.48 46.43 8.09 o -6 2 3 1560.12 1485.57 27.38 o -4 2 3 19320.15 19816.76 177.81 o -2 2 3 3200.60 3045.08 47.60 o 0 2 3 3539.44 3275.57 40.13 o 2 2 3 9044.90 8772.75 86.51 o 4 2 3 2865.61 2882.36 40.18 o 6 2 3 12688.87 13805.19 148.71 o 8 2 3 1132.61 1196.51 42.16 o 10 2 3 170.64 177.04 13.60 o 12 2 3 656.50 629.68 37.72 o 14 2 3 1625.13 1631.55 56.87 o 16 2 3 943.54 924.05 51.68 o 18 2 3 0.53 -27.81 18.54 o 20 2 3 0.46 -47.82 44.58 o -21 3 3 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