#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200780.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_2200780_Fobs loop_ _publ_author_name 'Errington, William' 'Kumar, Rajesh' 'Kumar, Ajay' 'Parmar, Virinder S.' 'Roy, Sucharita' _publ_section_title ; 2-[3-(4-Chlorophenyl)pyrazol-5-yl]-1-(2-hydroxy-4-methoxyphenyl)ethanone ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1084 _journal_page_last o1086 _journal_volume 57 _journal_year 2001 _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 90.338 _cell_angle_gamma 90.000 _cell_length_a 30.1055 _cell_length_b 7.5383 _cell_length_c 13.8612 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file wn6060Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nn6 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 511.15 _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 0 809.68 786.81 27.79 o 6 0 0 438.68 408.35 10.77 o 8 0 0 13051.72 11320.95 326.72 o 10 0 0 8378.52 8904.42 131.83 o 12 0 0 8154.20 7820.71 87.81 o 14 0 0 5339.98 5473.39 147.32 o 16 0 0 9387.63 9585.69 210.09 o 18 0 0 3603.90 3738.78 54.04 o 20 0 0 171.15 164.90 18.43 o 22 0 0 2109.01 1964.84 87.62 o 24 0 0 9703.77 10588.12 256.08 o 26 0 0 7144.45 7562.06 209.18 o 28 0 0 258.37 300.51 67.26 o 30 0 0 496.15 628.78 81.45 o 32 0 0 43.13 62.32 62.94 o 34 0 0 50.52 67.88 67.88 o 36 0 0 457.27 592.99 102.43 o 38 0 0 0.14 -5.55 61.71 o 1 1 0 2043.32 2038.91 54.50 o 3 1 0 4628.48 4599.01 104.54 o 5 1 0 8207.76 7910.37 140.41 o 7 1 0 1024.92 974.37 22.90 o 9 1 0 3495.57 3486.38 101.38 o 11 1 0 4932.04 4647.06 137.75 o 13 1 0 155.16 193.16 9.68 o 15 1 0 284.50 247.15 11.27 o 17 1 0 60.87 60.30 9.99 o 19 1 0 3.44 -7.30 8.69 o 21 1 0 68.66 70.24 13.93 o 23 1 0 2229.29 2160.25 111.54 o 25 1 0 749.33 755.88 34.79 o 27 1 0 905.88 792.30 72.81 o 29 1 0 129.98 183.06 47.33 o 31 1 0 2.13 35.03 41.09 o 33 1 0 2.06 -17.70 37.95 o 35 1 0 64.49 51.75 41.97 o 37 1 0 673.84 768.75 73.09 o 0 2 0 17338.94 16485.19 1031.41 o 2 2 0 40281.02 39062.54 542.91 o 4 2 0 129.60 123.21 8.46 o 6 2 0 3525.21 3532.56 88.66 o 8 2 0 347.35 324.18 11.08 o 10 2 0 3824.41 3862.05 78.59 o 12 2 0 6387.75 6664.09 61.87 o 14 2 0 5355.41 5500.89 55.00 o 16 2 0 76.36 103.24 11.96 o 18 2 0 1727.79 1622.58 65.17 o 20 2 0 51.34 31.84 15.28 o 22 2 0 576.20 599.88 35.36 o 24 2 0 323.94 312.00 24.66 o 26 2 0 3802.11 3932.00 211.93 o 28 2 0 30.65 56.13 37.30 o 30 2 0 7.27 58.62 61.71 o 32 2 0 414.40 417.37 54.96 o 34 2 0 155.89 197.28 48.84 o 36 2 0 11.19 20.98 72.20 o 1 3 0 10243.86 9918.00 328.20 o 3 3 0 373.34 385.09 16.97 o 5 3 0 137.03 133.84 7.88 o 7 3 0 52.77 56.47 8.14 o 9 3 0 187.95 185.60 10.88 o 11 3 0 2885.53 3044.53 91.20 o 13 3 0 2349.78 2554.29 34.22 o 15 3 0 630.29 615.68 19.98 o 17 3 0 1565.77 1668.04 67.60 o 19 3 0 4.74 15.45 15.29 o 21 3 0 1083.86 1108.97 34.16 o 23 3 0 750.48 790.91 32.61 o 25 3 0 9361.99 10302.12 370.06 o 27 3 0 62.63 65.50 27.76 o 29 3 0 5.60 17.09 24.12 o 31 3 0 140.11 167.61 40.52 o 33 3 0 23.54 33.79 39.09 o 35 3 0 110.76 125.14 50.52 o 0 4 0 2443.75 2612.03 52.47 o 2 4 0 399.58 436.53 17.81 o 4 4 0 220.44 283.89 12.69 o 6 4 0 313.79 301.04 11.47 o 8 4 0 60.55 57.89 9.36 o 10 4 0 2087.39 2237.89 41.51 o 12 4 0 1943.29 2051.63 36.48 o 14 4 0 327.43 369.31 19.82 o 16 4 0 134.66 149.36 18.07 o 18 4 0 183.61 164.73 18.79 o 20 4 0 0.08 12.20 17.91 o 22 4 0 156.07 158.32 21.34 o 24 4 0 538.55 488.50 27.80 o 26 4 0 877.19 904.93 46.76 o 28 4 0 11.31 13.93 23.80 o 30 4 0 3.57 27.15 39.49 o 32 4 0 6.83 46.90 66.64 o 34 4 0 0.84 -26.53 63.56 o 1 5 0 283.03 284.77 21.76 o 3 5 0 0.29 -5.30 11.86 o 5 5 0 97.39 87.55 14.07 o 7 5 0 225.33 211.78 17.44 o 9 5 0 12.76 -0.37 11.85 o 11 5 0 154.48 148.60 17.46 o 13 5 0 170.46 165.31 21.71 o 15 5 0 2658.96 2789.27 127.11 o 17 5 0 1133.87 1198.39 84.54 o 19 5 0 169.24 166.67 32.02 o 21 5 0 535.94 531.00 42.09 o 23 5 0 228.77 221.91 35.88 o 25 5 0 85.90 82.80 37.59 o 27 5 0 117.99 78.41 44.74 o 29 5 0 49.41 61.71 47.51 o 31 5 0 60.43 90.71 48.13 o 0 6 0 70.88 66.41 23.10 o 2 6 0 18.45 21.99 14.45 o 4 6 0 0.89 -5.41 13.05 o 6 6 0 182.91 188.02 19.54 o 8 6 0 47.81 40.53 16.14 o 10 6 0 1.16 4.87 14.83 o 12 6 0 20.74 14.52 19.19 o 14 6 0 157.40 137.61 32.39 o 16 6 0 0.00 -19.13 23.01 o 18 6 0 6.17 10.43 29.55 o 20 6 0 25.41 -6.46 28.27 o 22 6 0 401.77 366.24 73.74 o 24 6 0 91.80 134.00 43.57 o 26 6 0 152.40 179.73 47.00 o 28 6 0 65.54 75.31 45.41 o 30 6 0 36.89 -19.13 46.90 o 1 7 0 47.76 31.52 18.83 o 3 7 0 73.36 92.69 22.19 o 5 7 0 0.12 7.17 13.34 o 7 7 0 0.67 -2.60 14.01 o 9 7 0 287.35 282.11 28.74 o 11 7 0 9.83 24.88 23.33 o 13 7 0 288.55 297.09 41.90 o 15 7 0 999.73 1042.87 83.92 o 17 7 0 12.74 -6.48 46.59 o 19 7 0 53.11 38.99 35.84 o 21 7 0 27.67 70.95 45.72 o 23 7 0 1.97 -7.30 35.50 o 25 7 0 318.05 297.32 56.59 o 0 8 0 295.62 350.47 42.96 o 2 8 0 34.50 40.28 19.50 o 4 8 0 37.26 47.38 21.24 o 6 8 0 13.00 19.65 18.30 o 8 8 0 55.27 66.39 26.56 o 10 8 0 132.23 120.35 28.08 o 12 8 0 81.85 82.99 35.78 o 14 8 0 68.17 31.37 32.45 o 16 8 0 0.15 -6.43 30.53 o 18 8 0 15.66 15.56 35.32 o 20 8 0 35.05 21.74 41.94 o 1 9 0 169.44 126.17 23.95 o 3 9 0 21.59 4.73 21.00 o 5 9 0 39.75 26.48 31.30 o 7 9 0 28.16 33.84 31.50 o 9 9 0 13.59 1.85 44.74 o 11 9 0 127.15 190.80 54.23 o 13 9 0 1.93 25.02 45.66 o -37 1 1 66.98 80.71 52.47 o -35 1 1 60.20 31.74 52.14 o -33 1 1 329.58 437.31 54.90 o -31 1 1 31.37 33.23 34.24 o -29 1 1 166.80 180.28 38.60 o -27 1 1 1179.23 1120.40 102.12 o -25 1 1 311.74 285.12 29.05 o -23 1 1 6498.56 6645.38 97.70 o -21 1 1 380.66 411.56 19.32 o -19 1 1 331.10 302.06 15.75 o -17 1 1 1161.10 1204.76 21.49 o -15 1 1 3233.16 3552.02 36.35 o -13 1 1 376.94 374.02 11.07 o -11 1 1 6504.61 6589.84 109.37 o -9 1 1 338.72 306.76 10.31 o -7 1 1 1063.55 1143.73 21.44 o -5 1 1 11421.08 11105.68 212.83 o -3 1 1 2462.92 2488.99 99.44 o 1 1 1 2947.36 2919.80 132.97 o 3 1 1 2229.38 2259.96 27.26 o 5 1 1 1333.28 1402.49 37.98 o 7 1 1 2.54 7.67 5.84 o 9 1 1 1579.68 1595.84 44.62 o 11 1 1 11.70 24.69 6.87 o 13 1 1 32.96 42.26 7.93 o 15 1 1 960.11 1043.64 30.28 o 17 1 1 132.44 162.33 11.11 o 19 1 1 606.45 615.44 18.77 o 21 1 1 441.39 453.40 22.37 o 23 1 1 2093.03 2066.28 54.86 o 25 1 1 863.22 906.24 51.70 o 27 1 1 2533.00 2721.44 99.35 o 29 1 1 346.41 308.80 52.36 o 31 1 1 84.69 71.08 41.97 o 33 1 1 24.38 35.88 44.25 o 35 1 1 302.54 418.25 66.07 o 37 1 1 14.80 -33.01 46.25 o -36 2 1 11.18 -37.19 41.22 o -34 2 1 156.86 141.31 47.12 o -32 2 1 152.74 188.46 43.72 o -30 2 1 141.14 191.39 45.59 o -28 2 1 1092.16 1129.93 46.08 o -26 2 1 1087.40 1064.17 58.24 o -24 2 1 3775.45 3834.86 150.79 o -22 2 1 356.01 380.30 24.00 o -20 2 1 978.88 931.02 24.32 o -18 2 1 1249.21 1317.19 29.60 o -16 2 1 496.58 451.94 17.11 o -14 2 1 252.12 313.19 14.92 o -12 2 1 11469.44 12617.68 106.19 o -10 2 1 305.55 302.82 11.88 o -8 2 1 38.02 26.54 6.54 o -6 2 1 16017.66 15610.05 125.79 o -4 2 1 1527.85 1427.24 36.43 o -2 2 1 261278.89 230402.94 1505.80 o 0 2 1 1401.65 1698.87 45.69 o 2 2 1 50238.40 50136.46 551.22 o 4 2 1 72.63 83.86 7.82 o 6 2 1 2452.72 2304.25 32.37 o 8 2 1 4798.15 5088.63 149.31 o 10 2 1 510.91 448.61 17.10 o 12 2 1 1586.43 1599.78 51.36 o 14 2 1 6344.32 6948.63 187.09 o 16 2 1 65.94 56.64 10.72 o 18 2 1 59.29 46.62 11.95 o 20 2 1 1178.28 1332.21 50.86 o 22 2 1 541.26 571.66 27.34 o 24 2 1 6873.17 7489.58 136.36 o 26 2 1 255.77 263.05 30.55 o 28 2 1 30.42 11.72 37.89 o 30 2 1 4.65 -34.56 40.11 o 32 2 1 2.91 -0.74 42.41 o 34 2 1 417.66 487.07 61.25 o 36 2 1 0.11 4.80 47.71 o -35 3 1 0.73 33.70 44.11 o -33 3 1 111.70 142.80 51.16 o -31 3 1 22.82 21.98 34.44 o -29 3 1 1315.10 1301.90 105.86 o -27 3 1 160.63 121.53 26.39 o -25 3 1 2588.56 2480.89 185.80 o -23 3 1 44.73 33.89 17.05 o -21 3 1 0.02 -0.22 13.46 o -19 3 1 16.56 27.61 13.57 o -17 3 1 95.13 102.10 13.41 o -15 3 1 619.56 647.23 19.56 o -13 3 1 1147.23 1165.75 29.24 o -11 3 1 1425.91 1389.58 21.25 o -9 3 1 1752.15 1909.25 39.64 o -7 3 1 540.45 501.31 12.61 o -5 3 1 1584.94 1492.56 47.99 o -3 3 1 1380.92 1323.19 25.71 o -1 3 1 0.91 7.22 7.47 o 1 3 1 9732.42 9852.22 190.06 o 3 3 1 5624.23 5759.59 136.45 o 5 3 1 1333.24 1262.24 35.91 o 7 3 1 23.02 14.06 7.23 o 9 3 1 2862.58 2941.38 36.33 o 11 3 1 120.48 145.82 11.64 o 13 3 1 2663.68 2908.42 62.18 o 15 3 1 7420.36 7938.34 209.13 o 17 3 1 2.29 12.92 12.84 o 19 3 1 62.36 57.16 15.90 o 21 3 1 1046.75 992.18 57.62 o 23 3 1 3.70 -7.93 15.38 o 25 3 1 375.68 395.95 28.65 o 27 3 1 117.22 101.66 28.09 o 29 3 1 128.71 146.45 42.77 o 31 3 1 0.01 -5.16 35.93 o 33 3 1 34.67 47.38 46.63 o 35 3 1 121.76 112.43 53.35 o -34 4 1 52.30 37.02 77.13 o -32 4 1 60.51 40.74 35.22 o -30 4 1 195.69 193.59 51.83 o -28 4 1 725.30 707.91 79.59 o -26 4 1 639.17 667.04 39.52 o -24 4 1 76.58 49.08 21.26 o -22 4 1 133.99 110.18 22.87 o -20 4 1 669.80 670.31 28.55 o -18 4 1 380.48 384.37 23.08 o -16 4 1 417.83 457.43 25.81 o -14 4 1 4022.75 4200.18 49.49 o -12 4 1 22.65 24.25 10.20 o -10 4 1 21.26 34.57 9.64 o -8 4 1 1575.25 1649.49 41.12 o -6 4 1 9.55 11.02 7.88 o -4 4 1 14.57 15.03 7.90 o -2 4 1 39.16 7.49 10.01 o 0 4 1 27605.23 27463.48 561.73 o 2 4 1 119.12 87.94 9.41 o 4 4 1 43.07 24.97 9.05 o 6 4 1 62.52 72.39 9.28 o 8 4 1 2215.61 2256.14 27.50 o 10 4 1 1440.88 1495.70 35.96 o 12 4 1 2886.09 2971.17 68.68 o 14 4 1 27.54 26.15 14.19 o 16 4 1 345.67 303.91 20.93 o 18 4 1 11.12 -3.43 14.68 o 20 4 1 86.39 81.54 19.85 o 22 4 1 43.56 57.21 21.21 o 24 4 1 3005.56 3219.15 182.67 o 26 4 1 316.97 330.76 29.51 o 28 4 1 156.71 132.13 29.92 o 30 4 1 224.68 261.02 79.60 o 32 4 1 15.38 12.34 63.56 o 34 4 1 11.83 -56.77 51.83 o -31 5 1 84.71 90.09 51.83 o -29 5 1 0.11 -0.62 41.96 o -27 5 1 2857.84 2639.16 106.75 o -25 5 1 13.76 8.36 29.93 o -23 5 1 144.13 171.75 38.44 o -21 5 1 104.95 118.58 32.70 o -19 5 1 188.65 249.04 37.41 o -17 5 1 1169.19 1279.07 53.68 o -15 5 1 24.70 46.69 33.32 o -13 5 1 34.95 19.28 15.47 o -11 5 1 2849.81 2880.23 44.44 o -9 5 1 962.53 934.57 27.11 o -7 5 1 153.83 142.34 16.40 o -5 5 1 5.87 13.11 10.88 o -3 5 1 3784.02 3666.14 64.38 o -1 5 1 1891.86 2011.41 54.69 o 1 5 1 173.12 161.51 17.13 o 3 5 1 349.18 343.72 29.00 o 5 5 1 1819.65 1842.76 62.88 o 7 5 1 106.09 118.67 14.01 o 9 5 1 806.60 799.27 41.06 o 11 5 1 617.61 638.28 28.14 o 13 5 1 2223.70 2192.10 151.18 o 15 5 1 52.02 39.46 24.54 o 17 5 1 104.70 110.98 29.95 o 19 5 1 20.94 17.98 26.17 o 21 5 1 192.37 213.45 34.59 o 23 5 1 5308.92 5667.11 385.05 o 25 5 1 542.87 498.93 46.59 o 27 5 1 150.92 171.26 41.20 o 29 5 1 173.15 157.35 54.30 o -30 6 1 9.94 0.00 39.49 o -28 6 1 27.73 25.30 44.43 o -26 6 1 118.82 127.49 41.64 o -24 6 1 240.52 219.05 45.03 o -22 6 1 74.91 81.56 38.40 o -20 6 1 0.03 -12.11 25.56 o -18 6 1 43.66 36.49 28.42 o -16 6 1 220.98 189.44 52.45 o -14 6 1 761.48 843.91 54.30 o -12 6 1 63.78 50.42 17.81 o -10 6 1 58.27 61.37 17.99 o -8 6 1 283.51 271.92 21.12 o -6 6 1 321.82 296.41 20.10 o -4 6 1 112.71 105.33 15.56 o -2 6 1 674.75 633.56 25.16 o 0 6 1 96.39 107.55 18.47 o 2 6 1 71.38 48.54 16.93 o 4 6 1 263.29 239.22 20.70 o 6 6 1 22.33 14.33 14.56 o 8 6 1 0.26 -3.54 12.70 o 10 6 1 514.07 487.83 31.10 o 12 6 1 2460.98 2671.93 72.73 o 14 6 1 106.15 88.83 31.61 o 16 6 1 51.60 70.27 30.38 o 18 6 1 82.52 92.52 35.99 o 20 6 1 340.64 291.08 40.92 o 22 6 1 63.61 50.44 30.69 o 24 6 1 16.09 26.74 33.80 o 26 6 1 76.16 79.05 37.89 o 28 6 1 0.61 31.57 39.61 o -25 7 1 229.81 204.72 50.60 o -23 7 1 14.41 10.98 38.81 o -21 7 1 115.33 121.56 42.70 o -19 7 1 57.69 50.99 35.27 o -17 7 1 247.27 278.41 44.37 o -15 7 1 183.33 165.11 35.43 o -13 7 1 161.97 175.59 34.67 o -11 7 1 0.24 -10.51 24.65 o -9 7 1 70.72 66.03 20.34 o -7 7 1 7.22 -6.60 15.88 o -5 7 1 1.80 7.05 15.13 o -3 7 1 219.49 217.62 20.25 o -1 7 1 1037.34 1038.07 32.96 o 1 7 1 1.90 3.42 16.83 o 3 7 1 86.64 74.15 23.55 o 5 7 1 1.90 12.43 16.42 o 7 7 1 142.93 132.76 19.64 o 9 7 1 842.06 915.72 50.18 o 11 7 1 173.22 134.27 37.50 o 13 7 1 330.65 351.35 47.82 o 15 7 1 27.85 24.45 29.04 o 17 7 1 39.34 32.23 33.42 o 19 7 1 1.21 6.98 35.75 o 21 7 1 1.37 -13.43 34.32 o 23 7 1 31.38 1.65 36.25 o 25 7 1 959.41 1021.65 96.57 o -20 8 1 53.35 49.47 43.89 o -18 8 1 22.03 38.66 37.73 o -16 8 1 137.23 145.08 41.59 o -14 8 1 250.47 220.78 43.63 o -12 8 1 119.68 95.23 37.66 o -10 8 1 26.08 10.23 27.78 o -8 8 1 112.27 135.13 29.83 o -6 8 1 17.91 19.99 19.44 o -4 8 1 40.06 40.40 20.09 o -2 8 1 88.61 77.31 21.99 o 0 8 1 0.85 8.40 18.37 o 2 8 1 17.87 32.07 20.85 o 4 8 1 11.88 9.52 16.01 o 6 8 1 376.27 420.83 51.19 o 8 8 1 36.41 10.35 23.82 o 10 8 1 85.16 109.66 30.27 o 12 8 1 6.79 -2.51 30.30 o 14 8 1 109.15 87.91 36.25 o 16 8 1 7.75 -4.09 31.58 o 18 8 1 0.26 6.13 36.60 o 20 8 1 4.39 24.15 47.21 o -13 9 1 222.32 226.66 51.45 o -11 9 1 46.71 41.31 52.14 o -9 9 1 87.04 87.04 41.36 o -7 9 1 30.17 29.55 31.49 o -5 9 1 3.50 9.37 30.70 o -3 9 1 9.67 3.88 19.97 o -1 9 1 0.14 -2.02 20.55 o 1 9 1 13.76 21.01 21.34 o 3 9 1 3.69 4.65 22.75 o 5 9 1 99.75 70.18 30.87 o 7 9 1 0.86 -13.76 27.13 o 9 9 1 28.03 31.35 32.92 o 11 9 1 133.49 140.07 46.25 o 13 9 1 17.90 25.06 41.02 o -38 0 2 51.62 74.66 96.26 o -36 0 2 33.16 0.00 65.41 o -34 0 2 503.63 541.78 99.35 o -32 0 2 42.18 42.58 49.36 o -30 0 2 91.86 107.99 53.68 o -28 0 2 1927.46 1998.66 103.67 o -26 0 2 8105.08 8092.18 358.51 o -24 0 2 215.70 224.17 31.43 o -22 0 2 1022.00 1042.97 43.81 o -20 0 2 1198.51 1158.00 41.96 o -18 0 2 425.78 362.43 29.18 o -16 0 2 45.42 96.01 12.87 o -14 0 2 21246.08 22414.05 444.77 o -12 0 2 278.17 290.69 13.50 o -10 0 2 17576.85 17393.12 176.13 o -8 0 2 30712.13 29321.41 353.58 o -6 0 2 16141.86 14974.78 183.71 o -2 0 2 36935.44 32532.60 503.52 o 0 0 2 26967.87 25606.11 396.77 o 2 0 2 4620.21 3606.50 516.48 o 4 0 2 306.43 370.54 39.18 o 6 0 2 4050.65 3497.63 48.17 o 8 0 2 25456.60 21947.32 1176.42 o 10 0 2 1444.75 1508.82 136.68 o 12 0 2 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