#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016165.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_2016165_Fobs loop_ _publ_author_name 'Portilla, Jaime' 'Mata, Ernesto G.' 'Cobo, Justo' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Two isomeric reaction products: hydrogen-bonded sheets in methyl 4-(5-amino-3-phenyl-1H-pyrazol-1-yl)-3-nitrobenzoate and hydrogen-bonded chains of edge-fused rings in methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate ; _journal_coeditor_code SK3149 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o510 _journal_page_last o513 _journal_volume 63 _journal_year 2007 _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 121.071 _cell_angle_gamma 90.000 _cell_length_a 31.0506 _cell_length_b 5.4210 _cell_length_c 20.7251 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file sk3149IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' AMI4 New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.42 _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 4 0 0 367.75 254.01 16.83 o 6 0 0 28989.06 27760.31 284.60 o 8 0 0 11001.95 11021.75 116.55 o 10 0 0 3126.94 3028.25 36.70 o 12 0 0 5520.49 5810.48 66.20 o 14 0 0 14830.03 15831.21 161.41 o 16 0 0 22498.69 24225.83 256.17 o 18 0 0 0.41 1.58 7.95 o 20 0 0 5044.67 5221.04 78.29 o 22 0 0 65.52 46.47 13.27 o 24 0 0 1353.07 1322.67 40.98 o 26 0 0 8405.11 9459.59 162.18 o 28 0 0 82.93 99.59 23.97 o 30 0 0 737.92 657.33 34.77 o 32 0 0 265.98 275.69 36.26 o 34 0 0 368.73 415.79 53.60 o 1 1 0 23279.53 21659.28 156.27 o 3 1 0 495.72 389.46 4.30 o 5 1 0 559.08 419.17 4.84 o 7 1 0 12124.15 12240.08 85.08 o 9 1 0 471.94 495.17 6.54 o 11 1 0 4395.36 4175.51 33.42 o 13 1 0 2167.48 1850.42 17.84 o 15 1 0 3276.56 3326.19 29.13 o 17 1 0 965.84 951.87 14.69 o 19 1 0 362.53 352.84 10.40 o 21 1 0 494.17 463.19 13.51 o 23 1 0 325.61 331.12 12.48 o 25 1 0 828.13 769.39 21.03 o 27 1 0 1070.73 1163.04 29.63 o 29 1 0 0.84 -3.21 16.38 o 31 1 0 437.33 352.19 25.17 o 33 1 0 115.50 97.34 30.01 o 0 2 0 6323.85 6633.79 71.08 o 2 2 0 412.66 369.92 5.55 o 4 2 0 3052.35 3248.86 28.01 o 6 2 0 3195.50 3347.34 24.59 o 8 2 0 4306.83 4472.16 35.38 o 10 2 0 891.42 877.08 10.23 o 12 2 0 1.95 0.34 3.34 o 14 2 0 924.63 899.18 12.50 o 16 2 0 1638.78 1631.24 22.28 o 18 2 0 2387.89 2473.08 29.83 o 20 2 0 4394.18 4603.82 49.79 o 22 2 0 1849.93 1947.60 28.06 o 24 2 0 287.59 270.70 16.82 o 26 2 0 574.18 534.29 24.47 o 28 2 0 5.00 -5.48 21.32 o 30 2 0 45.92 24.78 22.61 o 32 2 0 60.39 4.62 28.75 o 1 3 0 76.84 70.26 3.60 o 3 3 0 8970.24 9867.18 76.18 o 5 3 0 6910.65 7892.45 62.39 o 7 3 0 126.01 112.29 5.13 o 9 3 0 1466.92 1404.91 19.98 o 11 3 0 1064.68 1104.50 14.95 o 13 3 0 264.70 252.44 8.73 o 15 3 0 831.15 754.36 15.84 o 17 3 0 2494.78 2769.81 36.37 o 19 3 0 2716.55 2774.35 44.08 o 21 3 0 9.43 0.31 17.99 o 23 3 0 103.43 80.19 16.89 o 25 3 0 79.63 67.49 19.93 o 27 3 0 237.65 161.51 23.57 o 29 3 0 9.15 17.16 26.93 o 31 3 0 5.76 27.90 34.55 o 0 4 0 355.76 346.14 10.97 o 2 4 0 1334.66 1213.02 16.89 o 4 4 0 979.14 1007.96 17.23 o 6 4 0 485.33 447.30 11.50 o 8 4 0 355.26 404.32 11.40 o 10 4 0 10.19 -7.52 8.71 o 12 4 0 0.36 1.97 9.75 o 14 4 0 2367.82 2554.85 41.82 o 16 4 0 192.50 239.17 17.33 o 18 4 0 488.00 376.36 16.77 o 20 4 0 471.88 438.24 20.77 o 22 4 0 499.55 517.45 27.32 o 24 4 0 157.55 176.16 25.36 o 26 4 0 165.90 114.77 29.71 o 28 4 0 17.57 6.25 36.76 o 1 5 0 34.09 42.92 9.96 o 3 5 0 596.05 602.39 17.21 o 5 5 0 170.13 168.95 11.63 o 7 5 0 507.94 434.17 17.11 o 9 5 0 98.78 120.06 16.76 o 11 5 0 307.60 304.85 17.05 o 13 5 0 1.79 17.33 17.89 o 15 5 0 157.08 69.07 18.94 o 17 5 0 56.91 18.28 21.88 o 19 5 0 91.26 49.99 22.76 o 21 5 0 28.89 -16.72 23.70 o 23 5 0 622.78 649.29 56.16 o 0 6 0 101.09 80.11 36.78 o 2 6 0 448.47 373.04 27.68 o 4 6 0 2.49 6.43 15.47 o 6 6 0 2.84 29.56 19.64 o 8 6 0 7.78 -5.36 20.42 o 10 6 0 15.47 28.11 19.48 o 12 6 0 131.03 79.84 25.57 o 14 6 0 211.48 126.43 42.23 o 16 6 0 45.63 50.54 28.87 o 18 6 0 0.01 39.55 47.01 o 1 7 0 38.35 41.98 32.85 o 3 7 0 111.02 47.50 43.39 o -33 1 1 14.75 16.72 24.92 o -31 1 1 146.99 122.37 20.94 o -29 1 1 354.49 331.19 24.60 o -27 1 1 1749.57 1773.83 48.68 o -25 1 1 867.54 775.18 20.16 o -23 1 1 76.93 68.91 10.08 o -21 1 1 337.20 327.06 10.94 o -19 1 1 51.38 29.32 6.21 o -17 1 1 1627.32 1510.55 18.58 o -15 1 1 783.22 802.15 10.94 o -13 1 1 21.50 16.89 4.19 o -11 1 1 1935.94 1629.93 15.25 o -9 1 1 10.96 0.63 2.22 o -7 1 1 382.12 312.94 4.72 o -5 1 1 43369.58 41391.21 372.72 o -3 1 1 5401.02 5417.66 37.95 o -1 1 1 3763.24 3473.57 24.80 o 1 1 1 970.44 890.77 8.07 o 3 1 1 188.35 124.41 2.24 o 5 1 1 2234.38 1964.96 14.64 o 7 1 1 3445.53 3597.32 26.43 o 9 1 1 436.07 415.89 6.37 o 11 1 1 3.83 -3.14 3.14 o 13 1 1 156.48 114.60 4.89 o 15 1 1 2287.09 2288.80 23.63 o 17 1 1 361.98 385.52 9.85 o 19 1 1 2236.95 2294.18 30.54 o 21 1 1 191.76 184.81 10.71 o 23 1 1 3054.69 3209.78 45.70 o 25 1 1 909.63 907.91 27.39 o 27 1 1 22.44 6.00 16.72 o 29 1 1 324.91 304.58 24.92 o 31 1 1 1792.24 1915.01 54.41 o 33 1 1 4.36 5.38 33.95 o -32 2 1 395.30 364.37 28.96 o -30 2 1 35.87 33.86 21.34 o -28 2 1 245.52 257.33 23.74 o -26 2 1 310.88 370.84 21.90 o -24 2 1 822.72 904.00 24.09 o -22 2 1 7030.88 7590.81 75.94 o -20 2 1 5160.27 5386.59 55.90 o -18 2 1 565.95 610.51 11.90 o -16 2 1 30.19 38.04 5.48 o -14 2 1 243.43 211.62 6.00 o -12 2 1 429.03 454.10 8.04 o -10 2 1 5287.78 5814.55 45.83 o -8 2 1 535.86 516.05 6.99 o -6 2 1 5285.57 5825.39 43.73 o -4 2 1 49.41 38.90 2.99 o -2 2 1 207.27 177.75 3.43 o 0 2 1 4483.51 3938.57 31.43 o 2 2 1 1716.06 1481.28 14.40 o 4 2 1 93.97 182.14 4.28 o 6 2 1 6232.16 6363.13 48.07 o 8 2 1 1.85 1.96 2.63 o 10 2 1 6795.37 7500.76 53.22 o 12 2 1 496.94 457.73 7.71 o 14 2 1 720.38 685.35 11.82 o 16 2 1 49.86 28.43 6.91 o 18 2 1 3744.81 3977.45 45.63 o 20 2 1 45.93 10.48 8.83 o 22 2 1 275.31 222.98 12.24 o 24 2 1 273.43 253.25 17.29 o 26 2 1 84.25 77.19 19.91 o 28 2 1 0.27 7.92 21.69 o 30 2 1 293.03 268.93 26.10 o 32 2 1 895.67 1085.73 44.96 o -31 3 1 104.14 92.09 30.36 o -29 3 1 1165.51 1387.58 53.59 o -27 3 1 2.94 12.44 19.09 o -25 3 1 158.87 168.44 19.51 o -23 3 1 546.75 533.13 24.37 o -21 3 1 1681.66 1630.26 35.64 o -19 3 1 647.33 664.58 15.81 o -17 3 1 586.43 486.56 13.02 o -15 3 1 303.27 223.01 8.68 o -13 3 1 2.38 6.22 5.13 o -11 3 1 362.00 416.85 9.47 o -9 3 1 4266.91 4598.04 46.90 o -7 3 1 531.57 387.27 8.06 o -5 3 1 5650.43 6426.89 50.06 o -3 3 1 13364.70 14576.65 104.31 o -1 3 1 571.54 497.33 7.12 o 1 3 1 602.08 585.43 8.85 o 3 3 1 2334.93 2560.34 23.43 o 5 3 1 1052.02 1133.64 13.03 o 7 3 1 38.40 30.90 4.46 o 9 3 1 3289.52 3423.49 33.99 o 11 3 1 450.47 499.80 10.49 o 13 3 1 58.67 35.83 6.86 o 15 3 1 1.74 -3.85 7.18 o 17 3 1 2869.61 3058.95 41.06 o 19 3 1 1514.71 1479.18 33.40 o 21 3 1 1640.87 1771.94 53.22 o 23 3 1 1117.30 1165.00 35.69 o 25 3 1 1518.21 1633.51 66.99 o 27 3 1 400.10 343.85 26.02 o 29 3 1 78.94 60.04 25.73 o -28 4 1 316.92 451.15 47.87 o -26 4 1 8.21 -29.57 29.57 o -24 4 1 683.53 710.66 29.59 o -22 4 1 45.41 39.12 18.39 o -20 4 1 10.28 6.71 13.28 o -18 4 1 318.63 293.20 16.08 o -16 4 1 590.50 551.08 21.04 o -14 4 1 1502.39 1523.37 28.46 o -12 4 1 278.57 286.78 12.84 o -10 4 1 92.32 51.95 9.68 o -8 4 1 0.53 -0.30 6.70 o -6 4 1 1618.02 1668.19 24.47 o -4 4 1 7.68 1.12 6.19 o -2 4 1 684.79 648.75 10.34 o 0 4 1 347.98 312.20 7.67 o 2 4 1 124.48 101.17 7.28 o 4 4 1 271.11 275.41 9.00 o 6 4 1 733.33 725.32 13.68 o 8 4 1 1.51 3.79 7.14 o 10 4 1 1104.17 1133.01 22.62 o 12 4 1 339.18 337.15 13.98 o 14 4 1 216.22 148.45 13.49 o 16 4 1 5.01 -11.11 13.98 o 18 4 1 2.75 21.19 12.16 o 20 4 1 1135.03 1214.31 31.02 o 22 4 1 100.21 71.97 19.61 o 24 4 1 59.89 -1.65 21.18 o 26 4 1 1304.93 1437.28 63.28 o -25 5 1 36.20 73.98 53.54 o -23 5 1 382.30 424.67 34.00 o -21 5 1 36.85 -5.39 26.69 o -19 5 1 22.24 0.67 22.91 o -17 5 1 130.04 100.67 22.20 o -15 5 1 172.18 154.38 21.35 o -13 5 1 55.40 21.34 18.94 o -11 5 1 59.77 11.64 13.11 o -9 5 1 830.23 825.97 22.51 o -7 5 1 26.71 22.76 12.35 o -5 5 1 2081.01 2191.48 35.19 o -3 5 1 98.43 100.98 11.96 o -1 5 1 67.96 26.30 15.79 o 1 5 1 175.14 154.52 13.18 o 3 5 1 668.92 629.37 17.13 o 5 5 1 1992.72 2253.95 37.38 o 7 5 1 809.90 915.42 23.48 o 9 5 1 844.00 880.69 23.86 o 11 5 1 562.37 526.87 20.36 o 13 5 1 1446.01 1532.59 39.28 o 15 5 1 94.50 79.69 20.65 o 17 5 1 124.22 108.78 22.04 o 19 5 1 186.98 107.43 29.10 o 21 5 1 59.87 59.23 37.30 o 23 5 1 0.27 7.14 40.44 o -18 6 1 13.26 41.64 31.47 o -16 6 1 301.20 270.59 47.86 o -14 6 1 96.88 40.31 25.70 o -12 6 1 669.94 695.91 35.15 o -10 6 1 157.37 91.25 27.57 o -8 6 1 36.17 15.90 18.34 o -6 6 1 28.14 11.95 17.92 o -4 6 1 15.87 8.53 14.90 o -2 6 1 635.91 584.82 30.92 o 0 6 1 2526.39 3021.67 60.76 o 2 6 1 217.85 223.26 29.46 o 4 6 1 2.30 19.34 15.44 o 6 6 1 811.13 850.33 26.57 o 8 6 1 1238.47 1332.88 40.13 o 10 6 1 99.22 62.94 22.06 o 12 6 1 177.83 125.12 26.37 o 14 6 1 0.11 20.74 25.94 o 16 6 1 235.33 223.79 35.41 o -3 7 1 98.01 43.43 39.16 o -1 7 1 3.61 -5.41 32.72 o 1 7 1 150.68 -10.43 40.81 o -36 0 2 54.41 11.88 105.28 o -34 0 2 0.92 42.67 32.72 o -32 0 2 1412.53 1522.26 64.09 o -30 0 2 913.24 875.78 37.37 o -28 0 2 220.40 284.62 24.19 o -26 0 2 275.94 268.37 21.85 o -24 0 2 2803.74 2981.00 56.23 o -22 0 2 351.56 319.85 15.30 o -20 0 2 2720.29 2789.15 52.64 o -18 0 2 165.97 158.62 9.52 o -16 0 2 33.77 25.47 6.40 o -14 0 2 5517.77 5512.89 64.09 o -12 0 2 5331.80 4850.86 56.03 o -10 0 2 2240.73 1963.28 23.97 o -8 0 2 1062.52 892.08 12.46 o -6 0 2 23836.31 21999.08 238.49 o 2 0 2 1635.80 1438.03 30.88 o 4 0 2 27271.62 25713.41 266.05 o 6 0 2 908.77 687.21 10.82 o 8 0 2 253.47 227.18 6.62 o 10 0 2 41.48 48.53 5.45 o 12 0 2 1.10 2.67 5.00 o 14 0 2 596.68 746.66 22.79 o 16 0 2 416.39 389.60 18.38 o 18 0 2 2107.08 2096.27 59.06 o 20 0 2 488.33 572.91 30.66 o 22 0 2 2354.10 2412.09 67.69 o 24 0 2 450.54 387.81 24.12 o 26 0 2 368.41 262.21 27.09 o 28 0 2 1068.66 966.43 47.45 o 30 0 2 0.02 -32.08 32.08 o 32 0 2 21.95 24.72 50.21 o -35 1 2 818.93 871.43 42.32 o -33 1 2 105.86 45.00 23.56 o -31 1 2 194.52 151.28 20.76 o -29 1 2 480.50 456.47 24.71 o -27 1 2 5069.02 5624.72 74.58 o -25 1 2 288.97 244.93 13.39 o -23 1 2 265.45 214.36 11.36 o -21 1 2 686.35 803.05 16.00 o -19 1 2 183.95 174.24 8.31 o -17 1 2 9.97 -3.47 4.35 o -15 1 2 575.61 548.63 8.44 o -13 1 2 467.43 404.98 6.83 o -11 1 2 8322.25 8458.56 65.17 o -9 1 2 1011.00 768.84 9.81 o -7 1 2 16163.69 15970.24 123.92 o -5 1 2 763.02 857.73 8.59 o -3 1 2 41190.43 39086.68 443.48 o -1 1 2 404.36 312.34 3.26 o 1 1 2 106.04 79.45 1.73 o 3 1 2 2578.07 2343.25 17.26 o 5 1 2 4965.80 4538.24 30.47 o 7 1 2 85.19 64.76 3.00 o 9 1 2 820.72 782.50 9.28 o 11 1 2 1279.86 1142.08 12.43 o 13 1 2 7513.22 8149.01 60.80 o 15 1 2 5199.78 5270.63 47.53 o 17 1 2 3298.10 3317.18 36.87 o 19 1 2 889.43 813.94 15.76 o 21 1 2 387.16 364.86 13.76 o 23 1 2 41.37 31.38 11.80 o 25 1 2 409.91 350.42 19.83 o 27 1 2 164.70 153.42 19.34 o 29 1 2 321.58 348.80 25.58 o 31 1 2 189.11 187.08 33.36 o -34 2 2 116.16 49.79 28.00 o -32 2 2 395.32 381.81 29.66 o -30 2 2 97.94 46.15 21.25 o -28 2 2 987.92 1015.72 33.92 o -26 2 2 11.12 11.24 12.94 o -24 2 2 362.67 313.20 19.32 o -22 2 2 137.25 123.65 11.24 o -20 2 2 3724.17 3965.49 43.09 o -18 2 2 1640.86 1549.32 21.53 o -16 2 2 724.09 671.56 13.73 o -14 2 2 828.82 881.26 12.83 o -12 2 2 3669.68 4122.93 36.35 o -10 2 2 1247.80 1395.59 14.33 o -8 2 2 4.38 -1.42 2.73 o -6 2 2 361.08 331.10 5.56 o -4 2 2 31742.04 33442.64 244.07 o -2 2 2 8587.37 8532.49 61.17 o 0 2 2 257.00 230.22 4.48 o 2 2 2 4794.73 4484.68 33.98 o 4 2 2 665.95 671.83 8.41 o 6 2 2 2980.83 3250.40 25.59 o 8 2 2 15.26 4.36 2.94 o 10 2 2 626.17 559.18 7.96 o 12 2 2 125.22 117.36 5.21 o 14 2 2 925.70 851.50 14.50 o 16 2 2 260.22 267.18 11.35 o 18 2 2 286.70 226.44 14.07 o 20 2 2 4944.66 5036.07 59.65 o 22 2 2 2552.70 2666.32 47.05 o 24 2 2 1255.79 1318.00 31.56 o 26 2 2 0.66 -12.24 19.26 o 28 2 2 1934.70 2275.72 56.85 o 30 2 2 74.36 50.70 26.33 o -31 3 2 33.54 18.98 26.99 o -29 3 2 180.11 219.00 29.56 o -27 3 2 127.02 102.29 22.55 o -25 3 2 1.53 -9.87 17.58 o -23 3 2 350.16 320.03 19.52 o -21 3 2 375.25 302.16 17.56 o -19 3 2 22.23 17.38 10.35 o -17 3 2 77.71 55.27 9.23 o -15 3 2 422.21 384.88 10.33 o -13 3 2 0.54 0.66 5.13 o -11 3 2 168.67 159.09 6.46 o -9 3 2 1199.48 1177.67 13.88 o -7 3 2 59.40 62.43 4.34 o -5 3 2 939.70 731.00 9.13 o -3 3 2 3504.56 3653.30 28.64 o -1 3 2 90.54 51.27 4.17 o 1 3 2 1.20 0.49 3.88 o 3 3 2 36.12 52.77 4.49 o 5 3 2 5212.71 5498.72 45.01 o 7 3 2 4522.30 5091.48 48.49 o 9 3 2 8099.87 8910.87 80.19 o 11 3 2 2788.14 2732.66 32.59 o 13 3 2 104.18 58.42 7.32 o 15 3 2 24.40 19.21 7.17 o 17 3 2 29.65 32.43 9.23 o 19 3 2 83.44 49.08 16.07 o 21 3 2 845.86 963.09 30.40 o 23 3 2 2101.61 2249.91 50.39 o 25 3 2 1715.84 1852.63 50.36 o 27 3 2 125.55 99.21 28.59 o 29 3 2 0.02 -30.33 30.33 o -28 4 2 1071.49 1207.36 46.82 o -26 4 2 284.44 388.48 31.20 o -24 4 2 35.94 35.97 18.14 o -22 4 2 3.92 3.63 15.88 o -20 4 2 74.89 58.27 14.97 o -18 4 2 1055.12 1064.20 29.39 o -16 4 2 467.96 535.18 20.74 o -14 4 2 529.89 505.62 14.76 o -12 4 2 7.65 1.52 9.02 o -10 4 2 119.82 133.09 10.77 o -8 4 2 5.38 -3.96 7.24 o -6 4 2 323.27 343.65 11.22 o -4 4 2 4.88 7.70 4.30 o -2 4 2 241.43 244.81 7.89 o 0 4 2 836.59 846.36 13.17 o 2 4 2 141.93 119.40 7.90 o 4 4 2 4.23 -6.50 6.50 o 6 4 2 963.79 1036.67 16.61 o 8 4 2 3.04 -7.28 7.28 o 10 4 2 0.38 3.65 8.48 o 12 4 2 41.64 27.75 13.60 o 14 4 2 48.20 5.92 12.34 o 16 4 2 67.77 42.15 15.56 o 18 4 2 6.86 14.65 14.04 o 20 4 2 6.55 -15.33 17.10 o 22 4 2 601.68 685.50 34.52 o 24 4 2 1079.60 1048.68 52.62 o 26 4 2 442.32 440.62 34.06 o -25 5 2 15.44 10.91 35.12 o -23 5 2 270.59 287.31 32.91 o -21 5 2 588.84 610.94 37.28 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