#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224657.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_2224657_Fobs loop_ _publ_author_name 'Ren, Xiao-Yan' 'Wang, Jian-Gang' 'Li, Yun-Ying' _publ_section_title ; 1-(4-Chlorophenyl)-1H-pyrazol-3-ol ; _journal_coeditor_code HB5279 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o186 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.330 _cell_angle_gamma 90.000 _cell_length_a 9.6461 _cell_length_b 13.8330 _cell_length_c 6.5045 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8570 _[local]_cod_data_source_file hb5279Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P21/c R = 0.07' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.96 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 654.75 703.16 14.83 o 3 0 0 3574.83 3698.83 95.76 o 4 0 0 137.16 147.99 2.89 o 5 0 0 72.01 68.84 1.87 o 6 0 0 782.26 796.77 27.91 o 7 0 0 413.92 440.60 48.31 o 8 0 0 1441.51 1427.99 57.39 o 9 0 0 83.80 86.93 3.46 o 10 0 0 0.20 1.15 0.95 o 11 0 0 48.48 54.48 7.05 o 2 1 0 627.61 633.45 9.39 o 3 1 0 303.66 266.23 3.60 o 4 1 0 1167.91 1131.79 19.97 o 5 1 0 77.83 62.95 1.36 o 6 1 0 389.28 394.40 7.16 o 7 1 0 765.15 781.75 43.07 o 8 1 0 290.29 473.16 65.20 o 9 1 0 16.22 56.67 5.28 o 10 1 0 8.61 6.89 0.78 o 11 1 0 34.71 40.94 5.12 o 1 2 0 576.43 562.98 7.15 o 2 2 0 8.09 7.31 0.40 o 3 2 0 52.09 61.61 1.25 o 4 2 0 0.00 7.80 0.90 o 5 2 0 312.35 315.94 4.56 o 6 2 0 141.72 143.57 2.74 o 7 2 0 55.35 78.71 2.64 o 8 2 0 4.89 19.39 5.14 o 9 2 0 4.34 9.71 2.30 o 10 2 0 1.28 3.00 0.74 o 11 2 0 10.94 23.69 5.19 o 1 3 0 61.22 55.29 1.13 o 2 3 0 1728.61 1747.64 26.58 o 3 3 0 51.23 31.56 0.86 o 4 3 0 921.19 931.97 14.57 o 5 3 0 1.16 2.46 0.39 o 6 3 0 274.97 252.63 4.24 o 7 3 0 610.68 592.91 10.42 o 8 3 0 76.55 81.78 2.74 o 9 3 0 18.88 26.47 4.98 o 10 3 0 1.68 2.06 0.59 o 11 3 0 2.48 3.08 0.89 o 0 4 0 37234.45 29255.03 1512.44 o 1 4 0 1.10 -0.14 0.28 o 2 4 0 864.33 833.29 12.26 o 3 4 0 744.43 777.73 10.55 o 4 4 0 72.05 55.50 1.36 o 5 4 0 2.19 1.82 0.50 o 6 4 0 154.94 171.39 2.98 o 7 4 0 79.26 79.29 2.59 o 8 4 0 777.74 765.11 14.74 o 9 4 0 69.80 74.13 2.14 o 10 4 0 0.01 0.03 0.26 o 1 5 0 463.67 457.56 7.32 o 2 5 0 523.57 468.65 6.96 o 3 5 0 20.72 14.50 0.74 o 4 5 0 120.64 105.91 1.82 o 5 5 0 856.38 822.71 14.04 o 6 5 0 119.77 129.36 2.89 o 7 5 0 178.05 185.96 4.04 o 8 5 0 396.97 386.34 8.31 o 9 5 0 0.80 0.07 0.28 o 10 5 0 6.20 4.64 0.88 o 0 6 0 55.79 58.92 2.34 o 1 6 0 477.97 463.50 7.64 o 2 6 0 37.88 33.21 1.01 o 3 6 0 538.00 531.70 8.15 o 4 6 0 1.54 1.30 0.51 o 5 6 0 442.21 451.24 8.73 o 6 6 0 115.70 115.62 3.17 o 7 6 0 113.60 116.19 3.25 o 8 6 0 40.27 41.58 1.82 o 9 6 0 5.95 6.71 0.85 o 10 6 0 0.99 1.12 0.61 o 1 7 0 232.85 218.55 4.14 o 2 7 0 11.10 11.09 0.88 o 3 7 0 29.29 34.13 1.32 o 4 7 0 1.20 1.75 0.56 o 5 7 0 94.93 93.50 2.54 o 6 7 0 85.70 76.84 2.59 o 7 7 0 23.57 27.46 1.65 o 8 7 0 27.17 25.84 1.15 o 9 7 0 0.73 1.18 0.56 o 10 7 0 5.37 5.09 0.88 o 0 8 0 655.87 664.63 19.56 o 1 8 0 392.73 376.11 7.15 o 2 8 0 360.45 348.91 6.49 o 3 8 0 28.74 26.68 1.39 o 4 8 0 0.03 -0.01 0.27 o 5 8 0 29.21 26.61 1.49 o 6 8 0 0.64 0.54 0.61 o 7 8 0 12.92 12.21 1.31 o 8 8 0 64.80 56.85 2.41 o 9 8 0 15.57 17.86 1.22 o 1 9 0 0.22 -0.27 0.48 o 2 9 0 192.82 195.56 4.28 o 3 9 0 32.50 37.09 1.63 o 4 9 0 75.23 80.22 2.45 o 5 9 0 434.36 440.50 8.80 o 6 9 0 0.48 0.36 0.52 o 7 9 0 61.02 69.12 3.06 o 8 9 0 108.57 115.61 4.06 o 9 9 0 0.17 0.54 0.47 o 0 10 0 152.69 157.27 5.66 o 1 10 0 23.87 21.76 1.55 o 2 10 0 9.03 7.73 1.31 o 3 10 0 342.44 366.56 7.13 o 4 10 0 4.16 3.14 0.83 o 5 10 0 14.88 16.54 1.54 o 6 10 0 6.54 5.10 1.08 o 7 10 0 16.37 19.74 1.99 o 8 10 0 30.65 31.95 2.55 o 1 11 0 54.55 56.01 2.53 o 2 11 0 31.62 34.29 2.06 o 3 11 0 57.40 60.41 2.49 o 4 11 0 19.62 20.07 1.72 o 5 11 0 74.46 77.66 2.86 o 6 11 0 2.76 1.91 0.98 o 7 11 0 3.48 4.50 1.44 o 8 11 0 3.57 3.26 1.35 o 0 12 0 8.31 7.51 1.93 o 1 12 0 72.68 76.94 3.22 o 2 12 0 64.89 67.59 3.02 o 3 12 0 1.61 1.69 0.90 o 4 12 0 0.01 0.04 0.52 o 5 12 0 7.72 7.45 1.50 o 6 12 0 18.94 16.14 1.71 o 7 12 0 15.12 14.55 1.92 o 1 13 0 30.94 35.09 2.54 o 2 13 0 12.64 11.51 1.94 o 3 13 0 42.89 42.82 2.43 o 4 13 0 42.21 48.98 2.88 o 5 13 0 70.87 81.73 3.42 o 6 13 0 8.98 6.53 1.38 o 0 14 0 60.55 61.04 4.74 o 1 14 0 0.66 1.44 1.04 o 2 14 0 0.26 0.35 0.67 o 3 14 0 32.78 37.49 2.66 o 4 14 0 3.82 3.57 1.27 o 5 14 0 0.69 0.96 0.98 o 1 15 0 2.17 2.50 1.28 o 2 15 0 20.30 22.93 2.11 o 3 15 0 28.53 29.83 2.51 o 4 15 0 2.26 1.73 1.10 o 0 16 0 7.57 6.76 2.55 o 1 16 0 0.46 -0.13 0.76 o -10 1 1 40.26 40.28 3.59 o -9 1 1 94.76 86.00 1.89 o -8 1 1 64.73 58.69 1.28 o -7 1 1 371.84 355.22 6.81 o -6 1 1 664.10 619.69 10.30 o -5 1 1 933.98 997.84 13.87 o -4 1 1 475.58 459.35 7.85 o -3 1 1 1438.81 1349.84 23.39 o -2 1 1 789.98 779.10 10.30 o -1 1 1 368.13 366.12 5.55 o 0 1 1 639.11 587.77 13.56 o 1 1 1 1071.42 1095.96 26.33 o 2 1 1 551.94 532.42 23.57 o 3 1 1 945.80 986.18 17.41 o 4 1 1 0.25 2.92 0.58 o 5 1 1 420.90 441.84 7.88 o 6 1 1 1.98 0.68 0.46 o 7 1 1 192.13 181.31 6.77 o 8 1 1 364.48 349.49 12.64 o 9 1 1 0.49 30.56 20.93 o 10 1 1 76.69 78.77 2.72 o -11 2 1 10.69 15.57 5.01 o -10 2 1 314.69 292.34 10.54 o -9 2 1 17.69 18.27 0.80 o -8 2 1 3.60 2.57 0.38 o -7 2 1 58.49 67.11 1.51 o -6 2 1 92.69 85.07 4.06 o -5 2 1 1537.89 1734.84 27.64 o -4 2 1 795.52 830.49 19.36 o -3 2 1 225.09 225.91 3.41 o -2 2 1 444.98 443.28 6.46 o -1 2 1 1782.73 1781.01 26.56 o 0 2 1 586.53 555.67 8.30 o 1 2 1 18919.63 20125.20 677.92 o 2 2 1 565.50 535.73 8.55 o 3 2 1 4231.46 4411.66 107.27 o 4 2 1 81.99 59.49 1.77 o 5 2 1 331.81 299.08 5.33 o 6 2 1 5.09 3.23 0.80 o 7 2 1 166.01 190.98 24.84 o 8 2 1 42.40 83.69 29.13 o 9 2 1 500.76 433.38 10.54 o 10 2 1 19.47 110.42 23.52 o -11 3 1 1.37 2.38 3.26 o -10 3 1 15.91 18.11 1.57 o -9 3 1 68.28 64.47 1.71 o -8 3 1 3.37 2.48 0.40 o -7 3 1 906.30 903.21 14.99 o -6 3 1 126.46 123.28 1.93 o -5 3 1 917.91 920.02 16.24 o -4 3 1 1717.48 1731.09 35.92 o -3 3 1 207.11 190.56 2.24 o -2 3 1 1432.35 1411.17 20.60 o -1 3 1 1.99 2.45 0.32 o 0 3 1 2564.66 2546.33 51.66 o 1 3 1 8969.61 9381.08 269.77 o 2 3 1 321.95 278.66 4.46 o 3 3 1 456.76 411.41 8.36 o 4 3 1 317.00 360.70 5.48 o 5 3 1 116.51 113.94 2.10 o 6 3 1 364.68 371.81 6.37 o 7 3 1 107.82 108.58 3.00 o 8 3 1 226.49 267.42 31.62 o 9 3 1 0.32 0.63 1.15 o 10 3 1 91.37 97.11 2.67 o -10 4 1 0.00 2.27 1.57 o -9 4 1 3.10 13.92 8.39 o -8 4 1 106.29 102.31 2.84 o -7 4 1 200.86 208.29 4.05 o -6 4 1 11.94 16.20 0.71 o -5 4 1 92.43 107.36 5.90 o -4 4 1 979.23 1007.93 14.78 o -3 4 1 20.34 21.61 0.65 o -2 4 1 64.51 52.35 1.01 o -1 4 1 1435.31 1400.88 22.52 o 0 4 1 4030.50 4088.31 95.60 o 1 4 1 4378.59 4577.66 111.78 o 2 4 1 1746.13 1822.98 36.11 o 3 4 1 46.25 37.74 1.56 o 4 4 1 37.90 39.57 1.46 o 5 4 1 144.54 144.55 5.05 o 6 4 1 3.13 2.77 0.68 o 7 4 1 58.09 48.13 1.94 o 8 4 1 382.21 447.21 34.97 o 9 4 1 61.76 65.96 2.64 o 10 4 1 10.63 7.40 1.66 o -10 5 1 11.68 9.02 0.63 o -9 5 1 15.04 13.01 0.79 o -8 5 1 66.09 62.86 1.89 o -7 5 1 48.92 43.06 1.90 o -6 5 1 129.36 113.46 2.38 o -5 5 1 918.98 970.22 14.74 o -4 5 1 0.31 0.41 0.30 o -3 5 1 228.36 194.82 3.67 o -2 5 1 192.20 175.72 2.69 o -1 5 1 17.57 15.50 0.71 o 0 5 1 571.62 558.81 9.30 o 1 5 1 12.27 11.84 0.98 o 2 5 1 9.28 4.37 0.72 o 3 5 1 937.42 987.27 16.48 o 4 5 1 25.11 23.16 1.17 o 5 5 1 52.55 46.86 1.78 o 6 5 1 0.53 0.31 0.36 o 7 5 1 24.18 24.77 1.47 o 8 5 1 126.29 143.23 12.20 o 9 5 1 14.55 17.36 2.42 o 10 5 1 12.93 13.65 1.43 o -10 6 1 18.77 18.59 1.34 o -9 6 1 48.24 49.32 2.23 o -8 6 1 2.50 1.90 0.50 o -7 6 1 49.79 51.89 1.98 o -6 6 1 23.48 21.93 0.93 o -5 6 1 87.11 93.81 1.97 o -4 6 1 25.70 26.24 0.98 o -3 6 1 35.39 40.06 1.11 o -2 6 1 144.77 140.95 2.37 o -1 6 1 971.19 928.16 16.07 o 0 6 1 472.90 447.87 7.79 o 1 6 1 1798.19 1780.72 37.20 o 2 6 1 1099.62 1078.19 20.36 o 3 6 1 658.07 670.62 11.29 o 4 6 1 1.72 4.77 0.72 o 5 6 1 177.59 167.86 3.81 o 6 6 1 82.29 76.64 2.56 o 7 6 1 6.66 6.01 1.42 o 8 6 1 18.46 17.09 1.91 o 9 6 1 148.00 124.58 5.04 o 10 6 1 18.50 18.79 1.34 o -10 7 1 0.28 0.60 0.68 o -9 7 1 45.84 42.76 1.58 o -8 7 1 23.45 21.71 1.44 o -7 7 1 532.78 541.89 11.33 o -6 7 1 29.51 28.63 1.31 o -5 7 1 306.93 290.79 5.13 o -4 7 1 623.28 628.18 10.24 o -3 7 1 48.37 36.86 1.20 o -2 7 1 228.73 213.79 3.60 o -1 7 1 81.06 74.42 1.94 o 0 7 1 509.09 496.45 9.13 o 1 7 1 3293.44 3483.84 85.06 o 2 7 1 14.36 13.52 1.18 o 3 7 1 655.22 717.47 40.68 o 4 7 1 182.95 207.21 4.21 o 5 7 1 9.62 10.22 1.25 o 6 7 1 514.83 537.51 11.54 o 7 7 1 11.57 16.54 1.63 o 8 7 1 66.29 69.82 2.94 o 9 7 1 0.81 0.13 0.58 o -9 8 1 4.76 3.24 0.60 o -8 8 1 135.10 124.51 3.66 o -7 8 1 352.90 370.04 9.22 o -6 8 1 8.64 9.85 1.09 o -5 8 1 6.96 9.20 0.90 o -4 8 1 56.94 56.80 1.80 o -3 8 1 21.66 23.23 1.07 o -2 8 1 16.51 12.53 0.90 o -1 8 1 321.89 307.29 5.86 o 0 8 1 1533.43 1564.24 33.00 o 1 8 1 576.01 567.98 11.24 o 2 8 1 249.74 246.00 5.15 o 3 8 1 0.09 -0.18 0.45 o 4 8 1 73.25 75.10 2.38 o 5 8 1 86.06 86.17 2.98 o 6 8 1 0.38 0.50 0.72 o 7 8 1 0.07 0.13 0.55 o 8 8 1 226.06 232.26 6.35 o 9 8 1 52.60 59.43 2.50 o -9 9 1 0.03 -0.15 0.29 o -8 9 1 17.50 16.06 1.62 o -7 9 1 6.21 3.78 1.18 o -6 9 1 9.96 11.07 1.09 o -5 9 1 342.75 345.26 6.39 o -4 9 1 10.44 10.66 0.99 o -3 9 1 0.18 0.04 0.26 o -2 9 1 0.57 0.83 0.48 o -1 9 1 238.84 237.24 5.10 o 0 9 1 376.24 383.06 8.15 o 1 9 1 3.87 3.31 0.95 o 2 9 1 44.26 42.79 2.05 o 3 9 1 87.19 85.19 2.59 o 4 9 1 4.30 4.14 0.92 o 5 9 1 43.86 44.15 2.11 o 6 9 1 72.33 69.09 3.03 o 7 9 1 24.77 25.61 2.33 o 8 9 1 12.61 13.57 1.83 o 9 9 1 29.07 29.35 2.09 o -8 10 1 3.96 2.11 0.91 o -7 10 1 0.02 0.42 0.73 o -6 10 1 0.16 0.66 0.65 o -5 10 1 0.74 0.36 0.55 o -4 10 1 7.37 6.38 0.92 o -3 10 1 57.46 61.59 2.19 o -2 10 1 133.62 139.62 3.33 o -1 10 1 69.43 66.45 2.46 o 0 10 1 171.40 166.58 4.46 o 1 10 1 70.08 62.30 2.89 o 2 10 1 168.97 175.74 4.65 o 3 10 1 50.86 57.54 2.35 o 4 10 1 2.67 3.42 0.91 o 5 10 1 8.10 7.81 1.24 o 6 10 1 55.07 58.07 3.37 o 7 10 1 9.68 12.03 1.77 o 8 10 1 34.08 35.41 2.88 o -8 11 1 1.69 1.61 0.89 o -7 11 1 86.64 92.34 3.24 o -6 11 1 75.34 82.29 2.80 o -5 11 1 6.39 5.87 1.12 o -4 11 1 82.19 91.39 3.06 o -3 11 1 43.23 48.91 2.19 o -2 11 1 3.43 3.12 0.93 o -1 11 1 20.44 22.68 1.76 o 0 11 1 2.44 2.20 0.97 o 1 11 1 260.59 248.76 6.41 o 2 11 1 0.02 -0.80 0.77 o 3 11 1 66.01 69.59 2.50 o 4 11 1 17.93 14.38 1.48 o 5 11 1 15.82 17.59 1.73 o 6 11 1 118.95 135.37 4.82 o 7 11 1 0.82 1.76 1.18 o -7 12 1 84.57 92.60 3.50 o -6 12 1 0.00 -0.02 0.39 o -5 12 1 35.40 34.56 2.37 o -4 12 1 19.88 21.36 1.70 o -3 12 1 33.21 35.89 2.02 o -2 12 1 7.23 7.52 1.30 o -1 12 1 78.93 78.85 3.54 o 0 12 1 124.93 131.49 4.48 o 1 12 1 0.05 2.54 1.12 o 2 12 1 6.68 7.64 1.49 o 3 12 1 5.99 6.16 1.33 o 4 12 1 1.69 2.54 0.98 o 5 12 1 38.90 38.17 2.48 o 6 12 1 1.05 0.99 0.95 o 7 12 1 10.05 10.45 1.93 o -6 13 1 5.80 6.90 1.30 o -5 13 1 6.23 5.84 1.35 o -4 13 1 0.36 0.25 0.61 o -3 13 1 3.08 3.33 1.04 o -2 13 1 81.42 88.70 3.42 o -1 13 1 119.90 124.05 4.85 o 0 13 1 39.65 42.56 2.94 o 1 13 1 1.20 1.63 1.07 o 2 13 1 5.96 5.82 1.46 o 3 13 1 10.67 8.51 1.47 o 4 13 1 1.51 1.63 0.95 o 5 13 1 24.76 24.46 2.14 o 6 13 1 40.91 37.67 2.63 o -5 14 1 4.73 3.36 1.21 o -4 14 1 20.41 21.02 2.14 o -3 14 1 3.05 3.03 1.10 o -2 14 1 40.73 44.36 2.74 o -1 14 1 1.32 0.62 0.79 o 0 14 1 14.02 15.28 2.13 o 1 14 1 18.67 19.66 2.28 o 2 14 1 4.23 4.08 1.42 o 3 14 1 13.80 13.79 1.86 o 4 14 1 1.73 1.03 0.92 o 5 14 1 1.55 2.52 1.18 o -3 15 1 3.30 4.29 1.33 o -2 15 1 8.14 6.04 1.58 o -1 15 1 1.45 1.05 0.86 o 0 15 1 16.81 20.66 2.66 o 1 15 1 0.60 0.32 0.88 o 2 15 1 13.09 10.90 2.32 o 3 15 1 2.95 2.15 1.19 o 0 16 1 0.19 0.03 0.69 o -5 0 2 72.41 92.21 5.83 o -3 0 2 1326.56 1423.15 33.37 o -2 0 2 561.10 569.13 9.93 o -1 0 2 860.81 804.41 19.34 o 0 0 2 882.45 884.50 20.94 o 1 0 2 1203.22 1126.12 41.20 o 2 0 2 983.55 972.38 24.45 o 3 0 2 420.24 393.91 9.77 o 4 0 2 4372.17 4569.74 164.05 o 5 0 2 12.86 19.34 1.44 o 6 0 2 9.68 6.43 1.46 o 7 0 2 354.00 334.52 13.81 o 8 0 2 132.20 113.67 7.29 o 9 0 2 63.03 65.36 5.96 o 10 0 2 26.32 20.65 3.01 o -6 1 2 96.58 102.07 6.92 o -5 1 2 298.39 261.73 3.73 o -4 1 2 3118.31 3296.04 84.08 o -3 1 2 510.02 505.22 12.14 o -2 1 2 808.64 780.24 20.00 o -1 1 2 84.40 94.02 1.92 o 0 1 2 2141.68 2222.45 44.86 o 1 1 2 492.74 480.50 15.38 o 2 1 2 197.87 178.76 4.32 o 3 1 2 17.74 23.42 1.81 o 4 1 2 527.89 565.75 21.86 o 5 1 2 129.67 118.01 3.39 o 6 1 2 0.26 0.22 0.55 o 7 1 2 46.95 48.22 2.89 o 8 1 2 47.84 51.09 2.94 o 9 1 2 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