#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/18/2231878.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_2231878_Fobs loop_ _publ_author_name 'Lokhande, Pradeep' 'Hasanzadeh, Kamal' 'Khaledi, Hamid' 'Mohd Ali, Hapipah' _publ_section_title ; 3-(3-Chloro-2-hydroxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde ; _journal_coeditor_code GK2410 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2736 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.8142 _cell_length_b 15.9367 _cell_length_c 21.4121 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file gk2410Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 16.04 31.80 14.13 o 4 0 0 280.30 263.80 35.55 o 1 1 0 925.02 898.79 24.22 o 2 1 0 324.27 286.82 16.73 o 3 1 0 16.25 3.37 13.44 o 4 1 0 10.07 11.34 15.59 o 0 2 0 21.61 18.23 2.58 o 1 2 0 3952.09 4004.27 34.47 o 2 2 0 7.80 8.91 5.83 o 3 2 0 188.75 173.81 19.03 o 4 2 0 9.63 39.53 16.77 o 1 3 0 6782.33 6668.08 61.88 o 2 3 0 29.07 23.50 6.56 o 3 3 0 3.08 -6.70 12.84 o 4 3 0 14.13 16.79 18.89 o 0 4 0 2874.74 3141.54 34.71 o 1 4 0 220.45 234.81 8.76 o 2 4 0 30.50 40.60 5.41 o 3 4 0 369.21 352.15 19.06 o 4 4 0 22.79 10.86 30.91 o 1 5 0 148.60 156.48 9.98 o 2 5 0 1018.75 1004.11 19.06 o 3 5 0 9.02 9.06 11.27 o 4 5 0 317.39 339.87 30.55 o 0 6 0 274.25 284.80 13.49 o 1 6 0 2721.66 2996.25 31.00 o 2 6 0 8.15 9.50 5.74 o 3 6 0 52.56 17.22 12.23 o 4 6 0 660.21 676.22 38.46 o 1 7 0 395.44 426.23 12.27 o 2 7 0 1764.06 1717.18 24.14 o 3 7 0 8.43 5.70 12.25 o 4 7 0 387.46 362.37 32.89 o 0 8 0 1498.52 1870.94 32.38 o 1 8 0 308.46 309.41 11.74 o 2 8 0 3.24 2.37 6.24 o 3 8 0 234.04 234.47 17.34 o 4 8 0 810.07 815.67 34.03 o 1 9 0 19.24 32.08 7.50 o 2 9 0 18.10 9.15 7.23 o 3 9 0 26.24 32.76 12.53 o 4 9 0 19.09 38.05 16.95 o 0 10 0 8.86 15.92 10.99 o 1 10 0 325.01 346.28 14.03 o 2 10 0 164.97 190.40 11.83 o 3 10 0 403.57 443.90 22.86 o 4 10 0 456.89 507.71 40.58 o 1 11 0 69.14 88.92 10.05 o 2 11 0 227.71 220.29 12.69 o 3 11 0 0.01 18.67 12.28 o 0 12 0 703.87 704.99 29.29 o 1 12 0 287.34 303.22 15.04 o 2 12 0 115.06 116.49 12.74 o 3 12 0 239.33 272.83 19.85 o 1 13 0 18.59 11.63 9.43 o 2 13 0 606.35 600.07 20.12 o 3 13 0 4.76 36.68 19.06 o 0 14 0 1875.57 1585.07 71.86 o 1 14 0 178.05 144.39 17.95 o 2 14 0 219.81 201.31 16.86 o 3 14 0 181.11 219.43 27.79 o 1 15 0 250.24 298.24 27.90 o 2 15 0 16.36 -2.52 28.59 o 3 15 0 0.02 12.07 22.13 o 0 16 0 5.08 21.45 24.83 o 1 16 0 238.86 211.97 33.11 o 2 16 0 21.90 36.02 18.25 o 1 17 0 564.75 604.87 48.16 o 2 17 0 109.26 105.72 35.74 o 0 18 0 1153.44 1082.43 68.10 o 1 18 0 0.03 12.81 18.33 o 1 19 0 172.76 255.17 30.92 o 1 0 1 229.90 203.84 9.48 o 2 0 1 474.10 447.30 20.35 o 3 0 1 1042.46 959.02 39.32 o 4 0 1 110.17 96.76 21.21 o -4 1 1 212.80 184.88 23.02 o -3 1 1 71.11 54.38 14.67 o -2 1 1 294.96 262.97 19.49 o -1 1 1 582.06 554.81 17.22 o 1 1 1 590.78 595.56 20.30 o 2 1 1 294.06 288.71 16.93 o 3 1 1 73.83 49.29 14.43 o 4 1 1 216.25 161.55 21.16 o -4 2 1 60.13 74.40 18.51 o -3 2 1 266.73 243.38 20.66 o -2 2 1 949.22 917.82 26.09 o -1 2 1 11392.22 11377.14 103.34 o 0 2 1 4938.67 5266.51 62.91 o 1 2 1 11491.56 11493.79 74.42 o 2 2 1 948.58 902.38 16.34 o 3 2 1 260.46 290.83 35.84 o 4 2 1 57.19 68.53 18.28 o -4 3 1 94.24 97.38 20.04 o -3 3 1 284.02 265.84 21.25 o -2 3 1 244.71 228.67 8.59 o -1 3 1 2215.55 2083.45 22.54 o 0 3 1 1800.98 1900.00 22.08 o 1 3 1 2253.96 2150.30 22.70 o 2 3 1 254.26 255.13 9.87 o 3 3 1 290.77 257.50 21.06 o 4 3 1 94.11 86.99 23.30 o -4 4 1 45.31 56.61 27.70 o -3 4 1 172.79 181.00 19.83 o -2 4 1 665.72 616.85 22.40 o -1 4 1 198.03 221.90 7.92 o 0 4 1 809.36 857.23 11.41 o 1 4 1 200.12 213.24 7.92 o 2 4 1 653.58 661.01 11.92 o 3 4 1 178.48 188.42 15.40 o 4 4 1 43.24 44.75 26.13 o -4 5 1 39.24 40.76 17.63 o -3 5 1 18.87 14.03 12.12 o -2 5 1 448.21 435.62 20.60 o -1 5 1 2375.69 2357.16 30.05 o 0 5 1 283.74 298.73 8.33 o 1 5 1 2382.53 2400.56 25.75 o 2 5 1 451.03 439.18 11.97 o 3 5 1 17.55 17.14 11.64 o 4 5 1 38.50 89.95 20.44 o -4 6 1 305.33 313.58 29.28 o -3 6 1 213.17 216.00 18.19 o -2 6 1 1316.84 1313.94 22.48 o -1 6 1 926.32 904.78 18.02 o 0 6 1 2780.92 2829.04 26.12 o 1 6 1 944.93 952.72 15.89 o 2 6 1 1337.31 1330.03 20.72 o 3 6 1 212.45 213.91 17.61 o 4 6 1 293.12 322.55 30.35 o -4 7 1 252.38 284.26 25.51 o -3 7 1 147.63 164.01 15.47 o -2 7 1 368.24 378.60 13.19 o -1 7 1 765.90 826.48 18.22 o 0 7 1 243.39 237.69 9.34 o 1 7 1 775.61 821.99 15.87 o 2 7 1 375.77 386.31 11.76 o 3 7 1 145.30 168.95 16.51 o 4 7 1 248.26 221.80 29.66 o -4 8 1 66.32 111.53 22.09 o -3 8 1 19.76 25.88 11.81 o -2 8 1 53.09 51.99 8.07 o -1 8 1 680.78 705.71 16.90 o 0 8 1 4297.68 4874.39 45.23 o 1 8 1 698.88 735.50 20.38 o 2 8 1 47.36 44.03 7.15 o 3 8 1 22.04 21.10 11.73 o 4 8 1 71.84 95.84 18.30 o -4 9 1 30.72 25.21 20.64 o -3 9 1 99.06 89.38 14.43 o -2 9 1 218.46 213.18 11.84 o -1 9 1 991.39 1070.09 22.38 o 0 9 1 129.97 143.44 10.39 o 1 9 1 986.95 1032.27 19.06 o 2 9 1 220.76 220.74 13.58 o 3 9 1 96.14 131.05 14.82 o 4 9 1 27.84 74.06 27.56 o -4 10 1 136.04 143.76 20.83 o -3 10 1 93.82 95.59 14.38 o -2 10 1 75.60 78.43 9.72 o -1 10 1 982.87 1003.33 21.05 o 0 10 1 192.06 247.21 12.92 o 1 10 1 988.21 998.21 25.95 o 2 10 1 76.64 73.44 8.78 o 3 10 1 89.80 118.52 20.22 o 4 10 1 132.52 124.63 26.76 o -3 11 1 102.86 129.39 15.84 o -2 11 1 203.97 207.04 12.75 o -1 11 1 20.66 35.65 8.89 o 0 11 1 332.40 330.05 15.39 o 1 11 1 18.37 29.74 8.72 o 2 11 1 195.79 206.09 12.45 o 3 11 1 101.33 116.96 17.16 o -3 12 1 221.34 257.88 25.00 o -2 12 1 252.74 265.68 14.17 o -1 12 1 342.20 363.78 16.28 o 0 12 1 765.17 738.00 20.93 o 1 12 1 337.62 345.16 15.72 o 2 12 1 255.37 263.36 13.84 o 3 12 1 226.78 222.04 18.29 o -3 13 1 62.95 85.56 16.09 o -2 13 1 49.00 53.53 11.00 o -1 13 1 241.26 227.74 14.12 o 0 13 1 674.12 629.25 20.77 o 1 13 1 247.40 236.36 14.17 o 2 13 1 44.57 49.69 11.10 o 3 13 1 65.75 74.85 14.30 o -3 14 1 620.04 652.05 80.70 o -2 14 1 83.56 85.11 13.46 o -1 14 1 147.25 170.58 18.72 o 0 14 1 661.71 692.69 33.16 o 1 14 1 145.37 146.13 16.68 o 2 14 1 77.20 57.29 14.06 o 3 14 1 611.50 655.94 36.16 o -3 15 1 726.59 757.57 60.76 o -2 15 1 40.81 63.58 29.72 o -1 15 1 18.74 25.56 34.80 o 0 15 1 76.30 102.18 21.47 o 1 15 1 16.79 21.32 17.02 o 2 15 1 35.90 39.78 23.23 o 3 15 1 731.99 804.78 64.21 o -2 16 1 152.51 173.42 22.53 o -1 16 1 278.72 285.31 28.98 o 0 16 1 68.39 53.20 19.79 o 1 16 1 281.53 268.55 28.06 o 2 16 1 152.70 185.60 34.99 o -2 17 1 74.65 97.61 29.85 o -1 17 1 440.41 429.28 51.17 o 0 17 1 65.70 91.12 22.42 o 1 17 1 453.61 467.58 43.64 o 2 17 1 79.34 76.36 44.02 o -1 18 1 9.26 33.46 19.98 o 0 18 1 1.79 32.10 19.75 o 1 18 1 8.22 15.49 18.21 o -1 19 1 141.65 195.30 40.07 o 0 19 1 275.76 286.96 32.04 o 1 19 1 145.00 136.70 28.22 o 1 0 2 9099.26 9100.18 69.82 o 2 0 2 467.31 468.22 18.64 o 3 0 2 156.43 156.22 17.62 o 4 0 2 119.59 104.85 19.04 o -4 1 2 79.51 86.82 18.88 o -3 1 2 629.61 599.22 27.27 o -2 1 2 445.06 430.39 19.80 o -1 1 2 2129.78 2079.03 26.78 o 0 1 2 188.61 173.07 4.53 o 1 1 2 2152.45 2130.36 23.79 o 2 1 2 439.41 448.24 14.40 o 3 1 2 624.49 534.83 26.04 o 4 1 2 82.57 83.82 21.99 o -4 2 2 532.43 479.79 30.98 o -3 2 2 418.18 392.70 24.73 o -2 2 2 2721.19 2635.77 45.88 o -1 2 2 8682.21 8674.40 84.97 o 0 2 2 2139.08 2158.38 25.03 o 1 2 2 8609.86 8669.28 57.56 o 2 2 2 2684.90 2567.82 28.51 o 3 2 2 417.42 391.28 24.35 o 4 2 2 528.58 505.29 31.91 o -4 3 2 109.48 129.32 21.14 o -3 3 2 16.78 21.98 14.19 o -2 3 2 38.57 42.66 7.71 o -1 3 2 143.27 144.86 8.42 o 0 3 2 354.80 344.83 12.66 o 1 3 2 142.62 142.28 6.41 o 2 3 2 33.85 34.44 6.17 o 3 3 2 16.61 18.73 13.21 o 4 3 2 112.85 143.61 20.98 o -4 4 2 174.80 159.81 22.69 o -3 4 2 192.57 192.63 20.13 o -2 4 2 517.40 499.52 16.13 o -1 4 2 498.17 468.00 13.89 o 0 4 2 389.11 354.80 7.84 o 1 4 2 478.16 454.64 10.63 o 2 4 2 525.70 480.86 10.95 o 3 4 2 193.01 151.59 18.18 o 4 4 2 180.94 180.31 23.39 o -4 5 2 27.05 67.13 20.23 o -3 5 2 324.80 337.87 26.93 o -2 5 2 266.72 266.42 12.74 o -1 5 2 92.13 87.04 8.23 o 0 5 2 3305.09 3488.45 34.92 o 1 5 2 98.95 102.13 7.00 o 2 5 2 259.16 267.98 9.18 o 3 5 2 320.38 291.12 18.55 o 4 5 2 26.08 38.79 18.02 o -4 6 2 97.63 129.08 19.73 o -3 6 2 180.48 156.10 18.05 o -2 6 2 392.91 398.96 15.22 o -1 6 2 4470.33 4764.51 54.05 o 0 6 2 1760.51 1738.01 20.55 o 1 6 2 4463.37 4703.97 43.53 o 2 6 2 392.97 400.30 13.10 o 3 6 2 176.67 166.60 15.80 o 4 6 2 96.83 131.93 22.18 o -4 7 2 219.39 210.25 22.95 o -3 7 2 543.89 556.16 26.42 o -2 7 2 4.36 11.74 8.10 o -1 7 2 247.01 262.37 11.77 o 0 7 2 681.08 735.61 13.92 o 1 7 2 230.58 249.38 10.17 o 2 7 2 4.56 10.08 6.30 o 3 7 2 558.18 560.91 20.79 o 4 7 2 216.25 213.48 27.08 o -4 8 2 82.54 114.76 25.09 o -3 8 2 386.04 387.79 21.55 o -2 8 2 580.20 562.89 17.41 o -1 8 2 570.52 576.15 17.14 o 0 8 2 1809.49 1925.75 23.87 o 1 8 2 589.21 595.91 14.17 o 2 8 2 569.43 533.75 13.78 o 3 8 2 385.19 393.25 20.00 o 4 8 2 89.44 125.45 52.67 o -4 9 2 92.05 147.53 23.93 o -3 9 2 99.00 126.98 15.46 o -2 9 2 236.25 235.03 12.44 o -1 9 2 465.82 492.47 16.55 o 0 9 2 6088.75 6637.37 59.05 o 1 9 2 466.21 466.67 14.19 o 2 9 2 232.86 224.18 12.82 o 3 9 2 98.24 116.61 12.77 o 4 9 2 85.89 147.02 28.47 o -4 10 2 49.47 79.21 40.57 o -3 10 2 41.00 45.28 13.73 o -2 10 2 509.50 486.20 16.64 o -1 10 2 737.90 798.05 19.07 o 0 10 2 35.72 30.30 10.40 o 1 10 2 756.81 796.43 16.04 o 2 10 2 511.66 517.32 15.91 o 3 10 2 40.72 65.16 12.10 o 4 10 2 46.52 82.51 24.63 o -3 11 2 444.42 448.76 24.22 o -2 11 2 51.32 47.22 9.39 o -1 11 2 132.99 143.94 11.32 o 0 11 2 352.13 325.41 21.45 o 1 11 2 134.48 137.51 10.56 o 2 11 2 50.83 58.04 8.90 o 3 11 2 454.85 499.54 24.10 o -3 12 2 124.51 167.51 19.12 o -2 12 2 385.50 339.60 16.54 o -1 12 2 897.99 934.43 24.10 o 0 12 2 119.43 118.27 11.61 o 1 12 2 871.30 874.65 19.78 o 2 12 2 387.41 389.90 14.74 o 3 12 2 127.51 118.26 15.22 o -3 13 2 29.53 56.73 14.80 o -2 13 2 149.17 125.72 14.30 o -1 13 2 323.81 299.48 18.85 o 0 13 2 418.09 449.02 24.23 o 1 13 2 317.99 278.76 19.81 o 2 13 2 149.29 150.54 11.98 o 3 13 2 32.24 46.93 20.07 o -3 14 2 149.01 172.17 21.41 o -2 14 2 476.30 466.57 39.82 o -1 14 2 322.20 298.28 19.13 o 0 14 2 300.71 311.39 21.47 o 1 14 2 337.93 319.74 21.44 o 2 14 2 484.00 496.74 27.10 o 3 14 2 148.93 150.96 20.64 o -3 15 2 76.99 141.22 93.49 o -2 15 2 537.32 524.89 30.68 o -1 15 2 105.41 92.83 17.85 o 0 15 2 386.13 377.86 31.34 o 1 15 2 107.34 98.61 20.87 o 2 15 2 530.45 530.29 73.18 o 3 15 2 77.29 93.39 22.12 o -2 16 2 376.01 410.94 44.54 o -1 16 2 212.33 170.56 25.65 o 0 16 2 130.92 104.88 21.95 o 1 16 2 217.13 268.19 80.33 o 2 16 2 375.79 410.20 89.54 o -2 17 2 2.49 18.82 17.18 o -1 17 2 189.96 201.13 27.04 o 0 17 2 124.61 140.76 24.07 o 1 17 2 183.79 209.01 26.46 o 2 17 2 3.07 45.70 24.20 o -1 18 2 81.30 93.62 37.62 o 0 18 2 5.68 13.34 19.37 o 1 18 2 77.06 68.60 21.94 o -1 19 2 135.59 110.72 24.52 o 0 19 2 81.35 80.10 24.33 o 1 19 2 132.61 119.97 45.71 o 1 0 3 36333.12 36365.41 265.34 o 2 0 3 10.82 9.93 9.37 o 3 0 3 155.67 143.60 17.47 o 4 0 3 41.05 63.70 18.04 o -4 1 3 25.63 52.70 16.93 o -3 1 3 14.08 2.42 13.13 o -2 1 3 174.06 152.15 13.88 o -1 1 3 4310.67 4126.43 36.04 o 0 1 3 1233.59 1197.44 10.31 o 1 1 3 4343.63 4146.21 39.94 o 2 1 3 175.30 181.41 9.53 o 3 1 3 12.46 0.87 17.05 o 4 1 3 27.84 29.12 16.51 o -4 2 3 173.83 200.27 29.79 o -3 2 3 196.20 193.46 20.17 o -2 2 3 1695.28 1682.33 35.52 o -1 2 3 3396.31 3383.46 31.91 o 0 2 3 1040.35 954.78 9.15 o 1 2 3 3436.70 3474.36 43.77 o 2 2 3 1664.79 1657.60 24.76 o 3 2 3 190.30 196.17 19.27 o 4 2 3 169.70 184.45 21.93 o -4 3 3 167.98 149.61 21.55 o -3 3 3 307.87 298.54 22.83 o -2 3 3 678.18 611.15 17.31 o -1 3 3 351.44 336.81 12.95 o 0 3 3 2941.96 2918.84 29.42 o 1 3 3 357.73 334.88 8.89 o 2 3 3 667.91 616.23 18.32 o 3 3 3 303.59 310.12 22.57 o 4 3 3 165.65 140.95 28.84 o -4 4 3 43.46 40.77 18.25 o -3 4 3 531.64 521.80 41.65 o -2 4 3 1058.51 1042.03 20.80 o -1 4 3 1190.80 1167.02 24.44 o 0 4 3 1313.53 1302.46 20.16 o 1 4 3 1193.83 1175.07 23.61 o 2 4 3 1075.26 1065.12 18.61 o 3 4 3 545.90 511.92 35.62 o 4 4 3 46.70 72.03 19.06 o -4 5 3 21.17 42.19 16.42 o -3 5 3 57.46 62.54 14.17 o -2 5 3 40.02 49.96 8.91 o -1 5 3 122.01 123.59 15.31 o 0 5 3 132.36 133.82 5.45 o 1 5 3 116.65 119.77 7.22 o 2 5 3 44.18 56.73 5.70 o 3 5 3 58.77 54.18 15.20 o 4 5 3 22.03 22.27 16.26 o -4 6 3 539.37 574.72 43.12 o -3 6 3 691.09 700.79 27.96 o -2 6 3 372.76 412.88 19.93 o -1 6 3 1129.81 1142.19 18.54 o 0 6 3 2886.99 3203.71 33.99 o 1 6 3 1096.79 1128.82 19.27 o 2 6 3 392.09 398.85 11.63 o 3 6 3 702.17 677.43 21.89 o 4 6 3 535.45 509.99 34.99 o -4 7 3 19.88 43.45 16.88 o -3 7 3 98.49 115.82 23.28 o -2 7 3 158.50 149.33 12.24 o -1 7 3 644.38 650.40 22.26 o 0 7 3 1281.02 1311.37 25.64 o 1 7 3 634.37 638.10 13.99 o 2 7 3 161.34 154.73 8.96 o 3 7 3 97.05 99.65 12.31 o 4 7 3 21.43 34.67 24.26 o -4 8 3 75.93 87.32 19.13 o -3 8 3 1222.27 1180.98 53.76 o -2 8 3 46.77 46.55 10.00 o -1 8 3 717.74 710.50 19.00 o 0 8 3 155.73 167.46 8.53 o 1 8 3 699.73 730.82 15.44 o 2 8 3 49.70 51.45 7.20 o 3 8 3 1212.60 1190.45 29.30 o 4 8 3 69.54 112.80 50.79 o -4 9 3 133.41 174.65 53.05 o -3 9 3 234.08 264.34 19.32 o -2 9 3 383.79 402.56 18.25 o -1 9 3 96.47 85.06 9.27 o 0 9 3 129.39 141.37 8.46 o 1 9 3 91.13 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