#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237160.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_2237160_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Mahan, Aneeka' 'Nayak, P. S.' 'Narayana, B.' 'Yathirajan, H. S.' _publ_section_title ; 2-(2,6-Dichlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide ; _journal_coeditor_code HG5277 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o46 _journal_page_last o47 _journal_volume 69 _journal_year 2013 _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 93.837 _cell_angle_gamma 90.000 _cell_length_a 20.3442 _cell_length_b 12.1080 _cell_length_c 14.9500 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.7943 _[local]_cod_data_source_file hg5277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bny-503 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.59 _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 9333.78 11291.35 775.90 o 4 0 0 154911.28 156792.42 925.67 o 6 0 0 115026.98 150026.03 9886.88 o 8 0 0 111.31 39.22 18.32 o 10 0 0 2587.13 3461.17 284.58 o 12 0 0 210.12 397.32 99.52 o 14 0 0 702.28 650.52 136.61 o 16 0 0 816.39 932.56 83.54 o 18 0 0 3035.90 2747.76 163.22 o 20 0 0 5944.75 5575.95 206.21 o 22 0 0 343.05 270.39 42.41 o 24 0 0 5.53 12.30 11.16 o 1 1 0 2308.61 2327.87 91.76 o 3 1 0 30409.61 27474.21 1017.19 o 5 1 0 36266.68 42296.18 1096.78 o 7 1 0 429.32 609.23 67.36 o 9 1 0 3204.86 4395.87 212.38 o 11 1 0 369.18 431.47 56.15 o 13 1 0 1.96 -25.11 25.11 o 15 1 0 44.27 13.56 36.73 o 17 1 0 7194.97 7084.33 222.35 o 19 1 0 2491.40 2278.59 131.05 o 21 1 0 1843.38 1855.79 81.24 o 23 1 0 0.18 3.81 7.41 o 25 1 0 32.64 24.14 9.85 o 0 2 0 20914.62 15097.46 1047.30 o 2 2 0 1526.99 1315.06 56.50 o 4 2 0 2737.38 2450.39 156.31 o 6 2 0 515.91 645.01 64.19 o 8 2 0 235.78 245.14 27.98 o 10 2 0 7286.14 8420.73 301.22 o 12 2 0 139.15 213.14 46.24 o 14 2 0 1802.86 1999.35 157.47 o 16 2 0 2453.67 2853.08 110.75 o 18 2 0 1206.86 1419.39 77.35 o 20 2 0 144.41 130.37 23.61 o 22 2 0 0.25 -1.47 13.21 o 24 2 0 255.20 262.01 35.24 o 1 3 0 399.62 550.26 49.93 o 3 3 0 1948.30 1983.87 94.64 o 5 3 0 3440.32 3807.04 103.78 o 7 3 0 2737.33 3328.15 116.28 o 9 3 0 1411.20 2090.36 207.01 o 11 3 0 184.08 142.89 36.58 o 13 3 0 467.87 722.98 233.33 o 15 3 0 785.00 579.15 76.83 o 17 3 0 166.52 144.01 37.23 o 19 3 0 2980.42 2920.35 161.84 o 21 3 0 521.98 487.17 62.18 o 23 3 0 206.37 179.52 32.76 o 0 4 0 86820.40 83288.89 4652.85 o 2 4 0 146.77 145.07 20.67 o 4 4 0 15.11 18.60 10.80 o 6 4 0 3974.67 4397.52 176.38 o 8 4 0 5828.08 5604.28 164.53 o 10 4 0 3286.68 3094.18 490.49 o 12 4 0 4100.55 5214.81 1941.63 o 14 4 0 240.71 205.57 28.22 o 16 4 0 6.83 -2.67 23.33 o 18 4 0 95.36 82.80 33.00 o 20 4 0 576.00 545.31 64.52 o 22 4 0 179.04 129.26 29.61 o 24 4 0 229.30 260.82 31.23 o 1 5 0 527.79 599.01 37.21 o 3 5 0 12415.54 12898.47 207.01 o 5 5 0 2929.09 3472.54 149.67 o 7 5 0 3065.49 2956.61 211.38 o 9 5 0 3303.47 3044.78 153.91 o 11 5 0 42.76 -0.41 31.42 o 13 5 0 309.40 343.86 37.07 o 15 5 0 577.44 528.08 48.95 o 17 5 0 1574.63 1498.77 76.17 o 19 5 0 582.76 605.54 44.95 o 21 5 0 182.55 224.14 39.07 o 23 5 0 27.12 29.91 15.33 o 0 6 0 21913.10 24422.60 572.73 o 2 6 0 6884.58 6703.47 212.55 o 4 6 0 5226.53 5783.65 149.05 o 6 6 0 7280.86 7551.45 236.85 o 8 6 0 712.35 765.84 76.79 o 10 6 0 1510.97 1099.86 735.57 o 12 6 0 2.12 -11.96 11.96 o 14 6 0 25.48 12.19 9.47 o 16 6 0 50.42 29.61 11.82 o 18 6 0 5.26 -2.54 9.51 o 20 6 0 73.82 72.17 14.97 o 22 6 0 367.67 370.06 39.30 o 1 7 0 1120.27 1207.44 97.02 o 3 7 0 755.14 621.67 69.69 o 5 7 0 66.78 119.45 45.68 o 7 7 0 909.69 798.03 111.07 o 9 7 0 215.91 144.55 50.51 o 11 7 0 51.95 18.79 34.51 o 13 7 0 2465.01 2440.25 140.36 o 15 7 0 0.00 14.59 10.70 o 17 7 0 1711.07 1667.91 109.17 o 19 7 0 6.51 6.45 8.06 o 21 7 0 609.73 802.40 56.41 o 0 8 0 881.79 718.94 112.81 o 2 8 0 11.09 26.75 20.06 o 4 8 0 192.61 137.31 51.22 o 6 8 0 2.88 0.35 21.09 o 8 8 0 869.86 727.89 51.00 o 10 8 0 123.78 22.07 68.98 o 12 8 0 512.32 636.96 88.25 o 14 8 0 2726.57 2572.94 136.97 o 16 8 0 2.49 4.49 10.04 o 18 8 0 218.59 234.66 35.61 o 1 9 0 105.60 219.79 63.54 o 3 9 0 447.06 382.75 81.08 o 5 9 0 942.91 1071.13 53.38 o 7 9 0 0.45 2.17 11.04 o 9 9 0 1142.82 933.64 81.62 o 11 9 0 37.21 12.67 9.31 o 13 9 0 414.68 428.50 53.21 o 15 9 0 116.26 98.39 26.44 o 17 9 0 0.85 1.24 14.47 o 19 9 0 671.97 701.58 47.77 o 0 10 0 79.09 12.16 12.52 o 2 10 0 438.65 395.01 35.09 o 4 10 0 423.83 372.61 36.20 o 6 10 0 678.92 738.05 48.94 o 8 10 0 78.84 74.70 22.51 o 10 10 0 10.67 0.08 7.07 o 12 10 0 151.29 142.61 19.76 o 14 10 0 565.95 493.44 51.71 o 16 10 0 7.48 22.58 16.78 o 18 10 0 146.83 176.24 23.28 o 1 11 0 91.67 66.96 17.01 o 3 11 0 1.72 4.38 10.65 o 7 11 0 2.46 -5.32 16.76 o 9 11 0 79.78 90.61 15.59 o 11 11 0 637.69 620.45 36.93 o 13 11 0 262.55 237.86 37.07 o 15 11 0 174.36 202.16 27.61 o 17 11 0 195.26 211.74 23.04 o 0 12 0 11.31 35.73 14.85 o 2 12 0 1.08 21.55 8.60 o 4 12 0 21.05 26.99 13.39 o 6 12 0 28.00 19.14 11.89 o 8 12 0 154.17 154.66 18.69 o 10 12 0 180.11 175.35 18.73 o 12 12 0 3.09 27.46 33.06 o 14 12 0 177.42 209.07 24.22 o 1 13 0 225.46 195.41 26.96 o 3 13 0 114.84 83.24 12.65 o 5 13 0 14.53 18.40 12.44 o 7 13 0 45.06 36.16 13.56 o 9 13 0 61.57 4.16 7.05 o 11 13 0 11.26 0.51 14.71 o 0 14 0 17.10 27.26 10.17 o 2 14 0 47.21 73.28 16.20 o 4 14 0 72.84 106.38 17.87 o 6 14 0 340.43 421.28 30.78 o 8 14 0 20.58 58.12 11.39 o -25 1 1 106.15 75.20 16.48 o -23 1 1 1.48 1.54 7.49 o -21 1 1 18.62 21.91 11.84 o -19 1 1 1420.35 1310.52 74.67 o -17 1 1 241.01 202.25 28.19 o -15 1 1 774.53 708.85 103.50 o -13 1 1 2494.06 2368.46 309.17 o -11 1 1 239.73 273.45 46.01 o -9 1 1 1592.18 2166.68 182.17 o -7 1 1 18768.60 22629.26 1863.27 o -5 1 1 1111.46 890.64 55.62 o -3 1 1 11710.81 9256.83 382.50 o -1 1 1 17931.53 16709.33 574.31 o 1 1 1 422.42 470.92 53.44 o 3 1 1 767.93 775.73 73.05 o 5 1 1 102.26 138.10 28.18 o 7 1 1 4587.92 6031.08 243.13 o 9 1 1 31.71 18.32 13.86 o 11 1 1 12.29 53.30 24.04 o 13 1 1 3330.62 3669.91 206.89 o 15 1 1 1364.05 1899.57 185.69 o 17 1 1 2171.13 2133.23 127.27 o 19 1 1 5.62 -6.22 9.48 o 21 1 1 26.36 19.37 11.50 o 23 1 1 131.46 118.27 17.90 o -24 2 1 19.96 29.69 14.56 o -22 2 1 421.83 423.58 53.67 o -20 2 1 3163.58 3172.27 231.35 o -18 2 1 1196.73 1218.51 99.71 o -16 2 1 6993.90 7875.12 634.53 o -14 2 1 561.70 509.47 67.80 o -12 2 1 0.07 10.16 21.14 o -10 2 1 271.51 406.08 64.51 o -8 2 1 2681.86 3012.44 417.77 o -6 2 1 5217.30 4795.18 534.09 o -4 2 1 316.35 382.15 46.83 o -2 2 1 73216.58 63737.70 570.48 o 0 2 1 17817.43 15630.26 1463.66 o 2 2 1 17790.58 16254.22 856.03 o 4 2 1 13839.19 12816.45 393.21 o 6 2 1 14863.12 17068.90 1082.55 o 8 2 1 4169.98 4324.46 367.55 o 10 2 1 194.01 119.30 33.94 o 12 2 1 3799.69 4122.85 213.76 o 14 2 1 1856.48 1787.26 139.74 o 16 2 1 259.49 357.37 37.16 o 18 2 1 2883.72 3250.36 237.12 o 20 2 1 234.54 226.90 29.57 o 22 2 1 15.47 14.45 14.66 o 24 2 1 47.98 41.52 15.60 o -25 3 1 292.72 271.89 28.89 o -23 3 1 212.03 219.76 36.34 o -21 3 1 4.32 8.71 14.22 o -19 3 1 6083.92 5858.25 220.36 o -17 3 1 805.45 881.70 95.70 o -15 3 1 10.23 -7.07 29.52 o -13 3 1 797.92 860.75 98.93 o -11 3 1 3376.43 3789.07 240.07 o -9 3 1 698.44 609.72 62.66 o -7 3 1 836.46 969.20 95.75 o -5 3 1 3162.09 3372.65 209.56 o -3 3 1 22276.89 12244.70 4863.75 o -1 3 1 33563.29 33226.85 714.41 o 1 3 1 65278.68 54282.02 2897.22 o 3 3 1 104055.43 94917.98 5144.39 o 5 3 1 9911.68 9879.61 464.53 o 7 3 1 8055.68 7768.94 249.47 o 9 3 1 10550.78 10886.09 411.69 o 11 3 1 1991.74 2306.99 135.56 o 13 3 1 679.12 794.45 213.94 o 15 3 1 758.39 615.37 122.78 o 17 3 1 7.06 1.88 15.81 o 19 3 1 168.30 140.99 38.34 o 21 3 1 132.58 131.83 34.11 o 23 3 1 469.18 599.98 56.30 o -24 4 1 186.58 209.30 27.77 o -22 4 1 99.06 86.04 25.55 o -20 4 1 23.99 12.93 15.40 o -18 4 1 18.06 8.02 12.65 o -16 4 1 4483.68 4842.67 280.71 o -14 4 1 2321.81 2524.14 195.86 o -12 4 1 1955.94 2309.59 803.27 o -10 4 1 4614.06 4072.60 327.78 o -8 4 1 4748.96 4819.29 209.42 o -6 4 1 198.36 125.59 34.43 o -4 4 1 63.25 363.00 68.37 o -2 4 1 1579.69 1420.89 73.38 o 0 4 1 18874.98 16336.01 1189.50 o 2 4 1 8267.56 8940.39 184.41 o 4 4 1 350.44 387.25 42.66 o 6 4 1 11512.78 13884.28 269.19 o 8 4 1 991.10 1047.81 97.79 o 10 4 1 1338.89 1455.71 231.29 o 12 4 1 2366.10 2812.99 1034.98 o 14 4 1 413.32 377.25 45.82 o 16 4 1 1150.36 976.09 89.89 o 18 4 1 982.10 933.80 63.40 o 20 4 1 4231.37 3617.51 166.86 o 22 4 1 5.86 6.28 13.43 o 24 4 1 857.94 954.31 58.00 o -23 5 1 26.60 38.15 16.19 o -21 5 1 189.00 162.28 33.48 o -19 5 1 70.47 65.37 16.26 o -17 5 1 74.30 64.01 17.18 o -15 5 1 4432.21 4127.28 188.76 o -13 5 1 2678.20 2821.50 164.05 o -11 5 1 1765.51 1729.34 155.87 o -9 5 1 1411.01 1179.50 101.79 o -7 5 1 3739.07 4106.85 206.37 o -5 5 1 3173.25 3676.67 138.88 o -3 5 1 752.36 803.65 56.71 o -1 5 1 19367.36 19925.63 881.94 o 1 5 1 4517.08 4944.21 167.20 o 3 5 1 1114.23 1338.62 67.17 o 5 5 1 9188.28 10298.67 199.08 o 7 5 1 1791.18 1788.80 109.58 o 9 5 1 100.47 94.41 23.61 o 11 5 1 3512.35 3378.12 235.13 o 13 5 1 1523.80 1833.17 89.09 o 15 5 1 305.95 280.19 36.77 o 17 5 1 600.64 596.15 51.18 o 19 5 1 1.32 -4.39 7.05 o 21 5 1 57.41 70.74 24.38 o 23 5 1 636.97 708.10 52.45 o -22 6 1 104.32 84.88 19.73 o -20 6 1 723.72 714.48 50.79 o -18 6 1 171.85 121.76 22.47 o -16 6 1 329.07 256.94 38.70 o -14 6 1 1949.56 1796.38 76.65 o -12 6 1 61.49 72.70 38.85 o -10 6 1 39.07 52.65 35.02 o -8 6 1 669.23 680.88 74.97 o -6 6 1 280.85 286.00 48.42 o -4 6 1 1459.87 1452.22 96.31 o -2 6 1 104.23 87.67 26.42 o 0 6 1 773.89 773.79 73.93 o 2 6 1 1468.42 1446.03 99.46 o 4 6 1 2285.84 2416.63 96.48 o 6 6 1 9918.51 9827.88 255.65 o 8 6 1 366.06 280.69 48.38 o 10 6 1 134.34 89.76 63.82 o 12 6 1 0.06 17.86 26.82 o 14 6 1 2636.19 2382.58 98.27 o 16 6 1 13.95 2.85 15.79 o 18 6 1 294.75 298.85 32.38 o 20 6 1 31.32 20.36 9.86 o 22 6 1 158.23 125.24 25.19 o -21 7 1 2.17 -6.67 6.67 o -19 7 1 1052.04 1059.56 65.60 o -17 7 1 43.54 34.37 12.08 o -15 7 1 1160.88 1242.65 66.31 o -13 7 1 1159.33 1259.25 99.12 o -11 7 1 30.66 36.56 16.19 o -9 7 1 4837.88 4064.66 252.14 o -7 7 1 2101.74 1748.56 166.40 o -5 7 1 4706.99 4183.50 258.98 o -3 7 1 306.09 264.57 65.64 o -1 7 1 424.42 510.87 64.05 o 1 7 1 1640.74 1762.04 116.57 o 3 7 1 1.61 19.27 30.24 o 5 7 1 722.68 639.70 70.32 o 7 7 1 904.22 940.58 117.66 o 9 7 1 76.84 -50.04 50.04 o 11 7 1 184.27 213.74 39.12 o 13 7 1 4.72 -16.66 16.66 o 15 7 1 138.32 112.66 21.09 o 17 7 1 2.52 4.18 8.10 o 19 7 1 1172.20 1357.14 64.65 o 21 7 1 91.53 81.52 12.03 o -20 8 1 147.99 115.74 22.44 o -18 8 1 109.94 111.49 25.80 o -16 8 1 292.96 393.58 51.13 o -14 8 1 1938.28 2128.98 121.79 o -12 8 1 316.75 343.96 31.29 o -10 8 1 2057.29 2143.34 80.77 o -8 8 1 4327.02 4328.65 333.35 o -6 8 1 551.88 548.17 97.78 o -4 8 1 656.59 561.40 97.22 o -2 8 1 9.29 50.77 34.51 o 0 8 1 7640.86 8070.27 365.11 o 2 8 1 307.51 353.89 57.49 o 4 8 1 44.37 20.88 14.28 o 6 8 1 1131.55 1236.70 145.08 o 8 8 1 335.43 343.87 34.86 o 10 8 1 1010.16 916.51 57.88 o 12 8 1 418.04 338.74 53.03 o 14 8 1 901.43 730.06 74.47 o 16 8 1 7.20 -13.15 13.15 o 18 8 1 8.76 14.18 9.23 o 20 8 1 1621.43 1793.23 74.63 o -19 9 1 171.53 153.72 23.00 o -17 9 1 832.49 894.18 65.62 o -15 9 1 212.09 236.80 38.49 o -13 9 1 1.74 3.08 6.67 o -11 9 1 877.96 829.14 59.58 o -9 9 1 3102.83 3000.78 131.97 o -7 9 1 561.15 567.90 50.30 o -5 9 1 81.50 61.01 13.89 o -3 9 1 226.93 219.06 33.19 o -1 9 1 247.12 235.07 64.93 o 1 9 1 1007.66 765.71 57.69 o 3 9 1 2321.43 2466.81 130.59 o 5 9 1 1.22 1.46 14.69 o 7 9 1 76.33 63.24 16.44 o 9 9 1 45.92 13.05 18.15 o 11 9 1 2141.77 2075.81 267.81 o 13 9 1 269.59 162.83 34.78 o 15 9 1 145.85 125.13 29.73 o 17 9 1 302.62 260.25 36.05 o 19 9 1 64.29 64.22 15.92 o -18 10 1 13.51 28.94 11.28 o -16 10 1 801.58 866.62 60.87 o -14 10 1 809.19 801.99 64.00 o -12 10 1 703.62 703.63 40.90 o -10 10 1 979.19 1040.24 51.34 o -8 10 1 224.37 158.71 21.20 o -6 10 1 6.24 28.44 13.93 o -4 10 1 18.15 10.13 9.80 o -2 10 1 0.19 6.51 9.92 o 0 10 1 179.36 221.44 24.41 o 2 10 1 177.62 189.63 44.37 o 4 10 1 445.49 361.15 54.12 o 6 10 1 124.19 111.94 19.54 o 8 10 1 2.64 -6.91 7.20 o 10 10 1 18.86 31.20 12.35 o 12 10 1 193.40 259.00 25.05 o 14 10 1 12.55 24.23 14.21 o 16 10 1 146.37 153.71 27.03 o 18 10 1 0.12 -7.65 7.65 o -17 11 1 281.63 378.59 30.19 o -15 11 1 399.10 469.43 40.64 o -13 11 1 36.37 41.50 9.31 o -11 11 1 558.66 596.58 35.72 o -9 11 1 1.76 -7.98 13.01 o -7 11 1 350.85 270.82 45.12 o -5 11 1 110.86 136.52 25.67 o -3 11 1 1170.79 1081.31 104.44 o -1 11 1 43.67 2.92 12.53 o 1 11 1 655.52 446.81 35.87 o 3 11 1 634.40 747.43 44.85 o 5 11 1 587.94 641.55 78.79 o 7 11 1 533.45 612.63 57.56 o 9 11 1 829.24 970.79 49.00 o 11 11 1 448.83 552.90 35.00 o 13 11 1 401.78 384.91 57.85 o 15 11 1 338.50 349.84 35.43 o 17 11 1 52.03 37.85 10.29 o -14 12 1 251.60 369.55 31.67 o -12 12 1 391.10 445.49 25.64 o -10 12 1 46.77 69.06 12.23 o -8 12 1 301.83 417.99 58.39 o -6 12 1 34.28 38.73 14.31 o -4 12 1 0.04 22.78 11.82 o -2 12 1 330.42 368.32 39.85 o 0 12 1 780.94 825.76 57.80 o 2 12 1 1176.31 1568.97 77.15 o 6 12 1 11.42 24.36 12.94 o 8 12 1 581.55 771.95 55.97 o 10 12 1 1.49 17.05 7.62 o 12 12 1 7.48 -1.12 11.56 o 14 12 1 19.35 16.11 8.26 o -11 13 1 5.87 11.81 13.82 o -9 13 1 1.90 2.73 6.67 o -7 13 1 134.65 164.92 23.02 o -5 13 1 156.65 125.81 21.17 o -3 13 1 12.23 3.97 4.76 o -1 13 1 893.64 875.62 89.00 o 1 13 1 8.33 2.75 7.72 o 3 13 1 7.96 20.15 10.99 o 5 13 1 25.80 27.78 12.07 o 7 13 1 22.53 7.53 8.29 o 9 13 1 15.05 4.27 6.94 o 11 13 1 234.49 268.60 38.87 o -8 14 1 54.16 61.74 11.71 o -6 14 1 97.23 155.40 18.31 o -4 14 1 1.13 2.10 7.38 o -2 14 1 58.72 87.06 10.83 o 0 14 1 167.33 144.41 15.15 o 2 14 1 16.84 9.17 8.22 o 4 14 1 2.22 -1.78 6.91 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