#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235981.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_2235981_Fobs loop_ _publ_author_name 'Najib, Muhd. Hidayat bin' 'Tan, Ai Ling' 'Young, David J.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 3,5-Diphenyl-1-(quinolin-2-yl)-4,5-dihydro-1H-pyrazol-5-ol ; _journal_coeditor_code SJ5251 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2310 _journal_page_last o2311 _journal_volume 68 _journal_year 2012 _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 113.718 _cell_angle_gamma 90.000 _cell_length_a 30.5046 _cell_length_b 7.8881 _cell_length_c 16.5191 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.7680 _[local]_cod_data_source_file sj5251Isup2.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 358.48 _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 40318.22 36129.94 608.37 o 6 0 0 12064.70 11720.52 238.03 o 8 0 0 1543.80 1495.43 33.71 o 10 0 0 609.44 812.36 32.20 o 12 0 0 68.74 294.65 53.06 o 14 0 0 7495.98 8065.04 112.74 o 16 0 0 10.89 125.54 32.14 o 18 0 0 60.59 157.43 15.86 o 20 0 0 1011.34 1052.83 78.43 o 22 0 0 11173.65 11186.34 333.20 o 24 0 0 5143.75 5457.50 225.76 o 26 0 0 5554.88 5728.92 241.69 o 28 0 0 15.07 8.48 15.16 o 30 0 0 60.65 63.07 26.34 o 32 0 0 130.59 180.94 47.08 o 34 0 0 14.39 15.82 17.69 o 36 0 0 102.04 116.81 41.20 o 1 1 0 1079.87 1139.95 98.63 o 3 1 0 3787.81 3378.28 57.15 o 5 1 0 950.23 1067.74 16.23 o 7 1 0 305.19 331.37 9.59 o 9 1 0 2782.45 2785.78 34.32 o 11 1 0 2527.81 2611.11 41.81 o 13 1 0 54.70 75.11 8.21 o 15 1 0 59.93 43.19 9.14 o 17 1 0 97.74 146.20 12.52 o 19 1 0 152.13 176.92 14.28 o 21 1 0 3332.37 3204.85 75.12 o 23 1 0 1351.56 1271.08 60.41 o 25 1 0 262.09 242.70 19.10 o 27 1 0 1656.42 1543.82 85.97 o 29 1 0 4.60 0.18 32.39 o 31 1 0 76.87 58.46 18.83 o 33 1 0 36.01 30.34 15.43 o 35 1 0 146.99 205.19 35.97 o 0 2 0 104706.45 100746.84 991.27 o 2 2 0 37.70 70.20 12.20 o 4 2 0 2889.15 3465.16 36.42 o 6 2 0 2667.35 2693.90 32.46 o 8 2 0 58.57 48.81 4.45 o 10 2 0 3348.36 3217.88 44.08 o 12 2 0 1123.38 1206.21 25.49 o 14 2 0 1221.56 1378.01 27.86 o 16 2 0 827.64 741.94 19.58 o 18 2 0 1391.02 1259.85 46.58 o 20 2 0 2614.55 2366.70 60.69 o 22 2 0 943.45 828.41 40.54 o 24 2 0 3695.69 3870.51 95.55 o 26 2 0 2938.78 3063.53 88.00 o 28 2 0 182.65 176.72 19.65 o 30 2 0 423.38 582.49 72.83 o 32 2 0 339.18 303.63 47.47 o 34 2 0 71.92 74.21 20.43 o 1 3 0 216.66 310.89 11.02 o 3 3 0 8648.10 8690.05 103.06 o 5 3 0 3.71 6.64 2.71 o 7 3 0 6042.75 6264.83 59.79 o 9 3 0 14.28 49.24 5.15 o 11 3 0 302.12 367.80 21.05 o 13 3 0 8.96 28.96 4.46 o 15 3 0 358.45 344.82 16.75 o 17 3 0 976.28 1057.62 29.31 o 19 3 0 88.31 82.41 8.75 o 21 3 0 1306.30 1239.35 52.20 o 23 3 0 517.82 460.29 32.77 o 25 3 0 0.47 -1.33 7.71 o 27 3 0 16.82 61.81 14.58 o 29 3 0 749.60 805.20 46.40 o 31 3 0 615.74 539.19 55.86 o 33 3 0 522.23 563.09 58.55 o 0 4 0 1213.66 1397.27 29.61 o 2 4 0 765.70 786.44 16.04 o 4 4 0 2388.54 2618.64 35.54 o 6 4 0 3889.76 4285.48 47.72 o 8 4 0 1631.26 1900.77 45.35 o 10 4 0 85.35 58.96 6.01 o 12 4 0 1468.73 1494.86 33.11 o 14 4 0 1511.97 1454.64 34.79 o 16 4 0 271.69 243.56 18.02 o 18 4 0 683.89 714.83 25.20 o 20 4 0 9.26 9.86 3.34 o 22 4 0 273.53 282.76 17.80 o 24 4 0 536.08 494.98 35.76 o 26 4 0 295.02 341.26 30.46 o 28 4 0 203.00 185.38 23.49 o 30 4 0 76.45 39.06 19.79 o 32 4 0 1.48 -12.06 16.95 o 1 5 0 153.81 204.43 8.76 o 3 5 0 1277.93 1288.48 25.39 o 5 5 0 4.21 19.82 9.72 o 7 5 0 2215.02 2530.76 44.70 o 9 5 0 1741.32 1814.40 31.91 o 11 5 0 304.63 314.30 14.85 o 13 5 0 10.90 12.18 4.86 o 15 5 0 2307.21 2224.05 49.10 o 17 5 0 370.36 354.36 19.80 o 19 5 0 53.75 39.33 7.21 o 21 5 0 1.63 9.12 7.42 o 23 5 0 75.84 96.73 16.23 o 25 5 0 22.10 28.95 9.67 o 27 5 0 5.38 5.39 6.72 o 29 5 0 669.32 621.13 56.82 o 31 5 0 303.20 400.43 72.45 o 0 6 0 3006.48 3626.42 108.30 o 2 6 0 483.02 430.78 15.92 o 4 6 0 93.78 86.69 6.71 o 6 6 0 1829.04 1808.16 31.97 o 8 6 0 715.33 746.75 23.19 o 10 6 0 418.50 433.09 20.11 o 12 6 0 33.81 31.95 5.44 o 14 6 0 342.14 328.01 17.32 o 16 6 0 115.85 88.81 9.78 o 18 6 0 33.92 31.10 8.17 o 20 6 0 748.95 638.82 38.04 o 22 6 0 168.83 148.98 27.13 o 24 6 0 446.83 420.06 46.90 o 26 6 0 165.74 283.18 42.63 o 28 6 0 22.33 41.34 17.16 o 1 7 0 646.34 635.78 20.89 o 3 7 0 13.21 17.49 4.25 o 5 7 0 99.86 91.84 7.90 o 7 7 0 849.57 780.98 44.84 o 9 7 0 202.53 236.13 17.52 o 11 7 0 206.92 230.72 24.70 o 13 7 0 131.40 120.01 23.31 o 15 7 0 0.34 -3.82 10.65 o 17 7 0 1077.27 1059.63 71.36 o 19 7 0 214.51 189.65 30.95 o 21 7 0 2.85 5.09 11.70 o 23 7 0 45.15 14.78 17.53 o 25 7 0 54.27 76.38 28.89 o 0 8 0 66.89 190.25 22.25 o 2 8 0 71.62 68.25 10.17 o 4 8 0 1402.88 1418.61 57.82 o 6 8 0 322.47 289.74 26.20 o 8 8 0 211.22 195.41 18.64 o 10 8 0 2107.87 2120.59 64.11 o 12 8 0 78.14 79.43 17.91 o 14 8 0 250.34 248.61 34.76 o 16 8 0 21.65 15.05 11.45 o 18 8 0 21.13 1.58 9.89 o 20 8 0 95.39 121.33 26.55 o 22 8 0 0.18 -5.61 13.85 o 1 9 0 33.35 1.81 13.50 o 3 9 0 269.18 259.96 40.98 o 5 9 0 38.26 39.33 19.18 o 7 9 0 167.99 199.75 35.32 o 9 9 0 39.86 25.32 15.04 o 11 9 0 10.95 26.41 14.92 o 13 9 0 44.36 37.91 14.37 o 15 9 0 601.22 588.66 55.49 o 17 9 0 3.57 9.26 10.52 o 0 10 0 669.30 746.59 102.98 o 2 10 0 13.29 10.98 17.49 o 4 10 0 5.71 -2.40 13.87 o 6 10 0 14.74 17.12 21.88 o 8 10 0 466.45 504.97 59.43 o -35 1 1 539.67 535.46 58.78 o -33 1 1 12.75 62.77 22.63 o -31 1 1 462.42 434.38 48.83 o -29 1 1 0.38 -11.57 11.57 o -27 1 1 4872.09 4655.79 154.56 o -25 1 1 3087.30 2824.18 113.36 o -23 1 1 3090.54 2987.31 110.95 o -21 1 1 1778.57 1742.23 51.43 o -19 1 1 60.51 79.99 14.10 o -17 1 1 1177.08 1431.33 40.09 o -15 1 1 708.26 686.50 21.33 o -13 1 1 3.28 15.01 4.27 o -11 1 1 19995.13 19084.72 169.32 o -9 1 1 3505.64 3474.53 47.00 o -7 1 1 1459.54 1474.43 30.36 o -5 1 1 128511.09 124609.07 1316.73 o -3 1 1 941.10 623.52 14.21 o -1 1 1 14326.10 12505.50 112.97 o 1 1 1 318.18 217.81 11.87 o 3 1 1 5950.43 5016.09 108.03 o 5 1 1 7152.88 6655.38 123.97 o 7 1 1 9743.50 8984.61 99.56 o 9 1 1 2502.17 2395.87 45.67 o 11 1 1 177.10 107.14 9.43 o 13 1 1 1187.18 1279.73 35.51 o 15 1 1 1717.85 1689.81 43.62 o 17 1 1 825.30 637.70 18.57 o 19 1 1 160.84 149.90 14.40 o 21 1 1 2703.25 2788.24 71.80 o 23 1 1 56.36 59.56 10.80 o 25 1 1 4373.99 4399.43 96.36 o 27 1 1 2557.83 2747.33 98.67 o 29 1 1 50.01 23.82 15.60 o 31 1 1 120.49 81.96 23.58 o 33 1 1 0.36 -0.74 11.97 o 35 1 1 44.62 16.57 38.49 o -36 2 1 13.65 38.11 15.54 o -34 2 1 44.53 74.68 22.15 o -32 2 1 20.83 62.29 19.92 o -30 2 1 82.42 60.49 27.29 o -28 2 1 1452.12 1435.42 84.94 o -26 2 1 3702.55 3646.60 91.95 o -24 2 1 3215.48 3215.88 84.55 o -22 2 1 346.86 273.62 23.02 o -20 2 1 2.74 6.35 5.40 o -18 2 1 571.94 495.93 31.49 o -16 2 1 3785.99 3860.99 63.92 o -14 2 1 1092.07 1003.58 22.61 o -12 2 1 2083.73 2077.08 34.14 o -10 2 1 693.41 643.96 20.13 o -8 2 1 2386.92 2249.66 29.17 o -6 2 1 17250.56 16918.75 116.57 o -4 2 1 26201.27 26017.59 197.33 o -2 2 1 48805.42 47045.87 296.28 o 0 2 1 96361.93 94617.64 688.99 o 2 2 1 80.94 34.36 4.45 o 4 2 1 222.07 160.43 11.02 o 6 2 1 0.00 4.54 2.29 o 8 2 1 1630.12 1626.48 33.93 o 10 2 1 338.99 451.62 19.69 o 12 2 1 2596.92 2798.54 42.94 o 14 2 1 90.10 100.84 8.51 o 16 2 1 11.86 29.88 5.61 o 18 2 1 1860.77 1758.75 36.74 o 20 2 1 799.71 772.12 38.29 o 22 2 1 3894.95 3863.16 94.59 o 24 2 1 189.92 159.89 18.80 o 26 2 1 1013.01 948.03 46.14 o 28 2 1 730.78 832.84 43.74 o 30 2 1 33.78 5.61 21.89 o 32 2 1 29.94 17.52 19.78 o 34 2 1 15.98 -2.74 13.94 o -35 3 1 4.12 6.38 21.95 o -33 3 1 8.68 15.91 33.74 o -31 3 1 481.89 414.80 47.75 o -29 3 1 601.82 656.11 41.34 o -27 3 1 7.92 24.33 10.26 o -25 3 1 117.94 67.69 13.74 o -23 3 1 36.38 52.78 12.16 o -21 3 1 1006.94 879.46 44.63 o -19 3 1 669.79 626.11 30.35 o -17 3 1 199.55 241.62 13.80 o -15 3 1 707.26 620.91 20.64 o -13 3 1 5429.76 5772.28 64.52 o -11 3 1 1927.38 1781.22 31.84 o -9 3 1 71.70 93.29 7.11 o -7 3 1 1551.10 1733.62 27.25 o -5 3 1 1069.34 986.16 26.73 o -3 3 1 6237.55 5860.54 51.33 o -1 3 1 15231.25 15396.57 203.26 o 1 3 1 124.06 166.15 10.85 o 3 3 1 7300.45 7240.82 86.97 o 5 3 1 2702.08 2675.30 33.15 o 7 3 1 15106.76 15156.63 113.30 o 9 3 1 434.84 480.70 15.53 o 11 3 1 786.10 705.06 21.32 o 13 3 1 112.48 151.60 11.78 o 15 3 1 1573.09 1559.54 34.11 o 17 3 1 317.60 315.00 16.75 o 19 3 1 3123.10 3009.67 56.25 o 21 3 1 498.01 525.70 21.55 o 23 3 1 94.18 82.79 15.29 o 25 3 1 147.64 197.96 22.27 o 27 3 1 3515.91 3588.93 101.82 o 29 3 1 468.63 392.16 77.25 o 31 3 1 982.24 1077.81 78.54 o 33 3 1 10.42 16.15 20.71 o -34 4 1 273.66 351.29 46.97 o -32 4 1 148.47 133.10 27.06 o -30 4 1 16.78 -1.09 13.31 o -28 4 1 3.99 -11.11 11.11 o -26 4 1 8.32 2.55 9.04 o -24 4 1 378.98 392.45 31.77 o -22 4 1 133.31 139.94 18.69 o -20 4 1 1469.25 1381.93 35.54 o -18 4 1 249.42 300.37 16.16 o -16 4 1 4.50 -3.40 4.28 o -14 4 1 1237.82 1229.94 30.89 o -12 4 1 5965.16 6555.74 79.88 o -10 4 1 27.03 15.88 4.03 o -8 4 1 4877.13 5030.71 62.50 o -6 4 1 4460.07 4821.09 51.15 o -4 4 1 777.91 801.50 17.26 o -2 4 1 3498.22 3679.87 51.36 o 0 4 1 558.40 569.65 13.66 o 2 4 1 1164.63 1021.91 17.88 o 4 4 1 896.83 960.84 16.01 o 6 4 1 7517.71 7906.60 66.12 o 8 4 1 0.93 -0.11 2.53 o 10 4 1 1532.25 1494.03 33.79 o 12 4 1 3039.43 3157.53 55.23 o 14 4 1 55.54 87.35 14.36 o 16 4 1 739.82 712.91 25.05 o 18 4 1 1747.79 1852.03 42.18 o 20 4 1 51.85 34.41 6.89 o 22 4 1 394.85 403.79 31.44 o 24 4 1 139.32 140.60 19.30 o 26 4 1 0.83 16.47 10.34 o 28 4 1 605.34 718.26 60.58 o 30 4 1 233.63 249.00 36.41 o 32 4 1 301.90 293.23 41.02 o -31 5 1 1456.79 1535.55 142.24 o -29 5 1 103.83 114.28 19.25 o -27 5 1 456.08 550.78 40.63 o -25 5 1 120.39 123.67 26.98 o -23 5 1 274.61 302.51 28.19 o -21 5 1 2017.92 2023.01 56.55 o -19 5 1 525.46 464.40 23.29 o -17 5 1 4346.10 4187.05 73.62 o -15 5 1 3837.80 3837.10 63.32 o -13 5 1 817.14 866.02 24.64 o -11 5 1 74.56 102.07 9.98 o -9 5 1 263.65 297.85 21.36 o -7 5 1 1498.93 1584.67 26.93 o -5 5 1 5.68 5.19 2.85 o -3 5 1 182.40 132.55 7.29 o -1 5 1 325.76 358.65 11.08 o 1 5 1 1825.43 1822.75 27.68 o 3 5 1 4189.85 4333.93 46.91 o 5 5 1 5661.28 5660.33 71.51 o 7 5 1 79.57 73.63 4.46 o 9 5 1 156.31 198.35 8.38 o 11 5 1 29.81 26.69 4.47 o 13 5 1 72.86 84.07 10.61 o 15 5 1 1550.32 1550.30 40.09 o 17 5 1 3.25 1.05 4.34 o 19 5 1 1542.79 1469.07 42.29 o 21 5 1 707.76 728.79 42.06 o 23 5 1 117.22 101.90 16.75 o 25 5 1 1.82 1.19 7.05 o 27 5 1 31.57 27.59 14.63 o 29 5 1 61.73 139.59 41.28 o -30 6 1 7.28 11.92 16.21 o -28 6 1 202.71 329.52 42.83 o -26 6 1 334.27 290.68 39.15 o -24 6 1 49.69 21.51 24.49 o -22 6 1 13.05 26.22 9.98 o -20 6 1 67.74 74.32 13.86 o -18 6 1 3.00 -0.74 5.07 o -16 6 1 152.74 111.50 10.93 o -14 6 1 5.89 6.48 3.80 o -12 6 1 87.57 78.51 7.58 o -10 6 1 18.89 12.64 6.46 o -8 6 1 378.42 345.06 14.93 o -6 6 1 693.11 821.93 29.04 o -4 6 1 14.45 19.49 3.72 o -2 6 1 83.29 103.84 13.89 o 0 6 1 16.07 12.32 4.36 o 2 6 1 1216.16 1305.43 30.46 o 4 6 1 23.69 15.87 3.77 o 6 6 1 601.89 643.51 30.38 o 8 6 1 21.64 25.33 9.47 o 10 6 1 19.06 20.79 5.43 o 12 6 1 0.18 0.64 2.16 o 14 6 1 200.16 184.76 22.67 o 16 6 1 0.66 -1.50 8.21 o 18 6 1 968.88 992.31 54.20 o 20 6 1 29.13 41.61 16.49 o 22 6 1 74.96 64.31 27.40 o 24 6 1 486.92 522.93 52.81 o 26 6 1 293.64 295.40 39.98 o 28 6 1 596.56 649.70 60.86 o -27 7 1 11.63 6.03 13.99 o -25 7 1 50.73 55.63 18.21 o -23 7 1 278.65 299.65 40.69 o -21 7 1 449.07 469.11 49.25 o -19 7 1 142.01 107.88 22.78 o -17 7 1 516.62 503.21 52.55 o -15 7 1 5.86 -4.66 4.66 o -13 7 1 12.88 2.20 5.72 o -11 7 1 0.00 2.29 5.13 o -9 7 1 684.42 634.39 36.60 o -7 7 1 2578.86 2647.55 47.34 o -5 7 1 52.66 59.28 8.76 o -3 7 1 162.06 149.02 10.17 o -1 7 1 254.55 252.84 12.86 o 1 7 1 4.06 6.02 2.78 o 3 7 1 5029.60 4986.20 73.54 o 5 7 1 516.73 524.17 28.83 o 7 7 1 2205.14 2336.88 56.91 o 9 7 1 227.81 206.29 19.70 o 11 7 1 465.61 378.20 39.30 o 13 7 1 20.24 17.89 12.20 o 15 7 1 172.77 234.24 33.86 o 17 7 1 1.05 -1.13 17.25 o 19 7 1 689.11 546.31 53.32 o 21 7 1 282.35 292.83 53.92 o 23 7 1 1.30 6.32 12.00 o 25 7 1 229.89 224.99 37.10 o -22 8 1 36.09 4.47 16.60 o -20 8 1 656.82 691.57 61.60 o -18 8 1 0.91 -0.96 8.72 o -16 8 1 10.95 22.26 11.17 o -14 8 1 21.35 13.34 8.88 o -12 8 1 400.11 376.38 26.65 o -10 8 1 515.11 463.38 30.99 o -8 8 1 168.21 131.12 17.44 o -6 8 1 132.54 132.73 15.85 o -4 8 1 293.71 296.68 19.66 o -2 8 1 11.72 9.96 6.47 o 0 8 1 59.97 65.39 13.76 o 2 8 1 400.12 372.43 47.36 o 4 8 1 590.52 533.17 35.84 o 6 8 1 697.28 748.05 46.44 o 8 8 1 1102.58 1055.67 61.76 o 10 8 1 288.11 244.73 24.90 o 12 8 1 309.05 301.71 28.53 o 14 8 1 220.38 208.39 31.80 o 16 8 1 78.48 85.20 21.96 o 18 8 1 35.61 14.00 31.72 o 20 8 1 42.05 37.21 28.16 o 22 8 1 946.54 1006.74 77.83 o -17 9 1 9.68 25.63 14.68 o -15 9 1 1080.46 985.61 71.19 o -13 9 1 152.02 118.08 26.62 o -11 9 1 247.60 231.09 37.67 o -9 9 1 28.32 39.11 19.14 o -7 9 1 155.68 186.83 34.82 o -5 9 1 38.87 1.82 24.11 o -3 9 1 114.93 92.57 24.42 o -1 9 1 11.63 4.89 14.81 o 1 9 1 32.63 18.39 12.57 o 3 9 1 520.75 555.27 58.92 o 5 9 1 58.63 43.02 17.86 o 7 9 1 132.41 95.16 27.67 o 9 9 1 58.77 81.89 19.48 o 11 9 1 8.96 14.09 18.22 o 13 9 1 12.04 13.58 13.81 o 15 9 1 148.22 189.59 41.85 o -8 10 1 0.05 -12.40 19.17 o -6 10 1 124.02 134.16 65.20 o -4 10 1 29.75 62.37 22.34 o -2 10 1 0.36 28.43 17.33 o 0 10 1 367.09 358.02 49.99 o 2 10 1 124.01 147.88 31.87 o 4 10 1 28.92 38.96 18.12 o 6 10 1 453.42 453.86 82.38 o -36 0 2 486.07 662.08 93.70 o -34 0 2 67.08 80.70 31.77 o -32 0 2 161.69 161.47 41.78 o -30 0 2 1356.39 1292.29 117.26 o -28 0 2 605.52 560.93 74.55 o -26 0 2 3222.31 3222.00 174.06 o -24 0 2 2301.58 2346.77 141.45 o -22 0 2 493.53 476.83 61.07 o -20 0 2 83.62 65.18 28.30 o -18 0 2 2834.80 2933.19 99.20 o -16 0 2 8276.80 9526.91 273.18 o -14 0 2 1123.89 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