#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/18/2231864.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_2231864_Fobs loop_ _publ_author_name 'Blasberg, Florian' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; 4-[Bis(3-phenyl-1H-pyrazol-1-yl)methyl]benzene-1,2-diol ; _journal_coeditor_code EZ2261 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2741 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.870 _cell_angle_gamma 90.000 _cell_length_a 13.4931 _cell_length_b 5.6288 _cell_length_c 26.3087 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ez2261Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa1261 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.49 _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+1/2, -z+1/2' '-x, -y, -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 1094.15 939.39 260.36 o 6 0 0 23.97 -116.84 190.46 o 8 0 0 108.70 110.07 187.07 o 10 0 0 47.45 -22.44 149.43 o 12 0 0 131.10 281.86 167.84 o 14 0 0 274.23 375.33 138.91 o 1 1 0 21637.44 21098.38 386.44 o 2 1 0 242.97 263.00 113.32 o 3 1 0 1201.99 1257.23 121.26 o 4 1 0 1689.10 1632.58 149.11 o 5 1 0 2191.55 2125.26 122.90 o 6 1 0 1660.55 1812.13 123.40 o 7 1 0 707.28 738.45 91.58 o 8 1 0 101.19 227.79 102.19 o 9 1 0 85.28 122.97 87.94 o 10 1 0 210.93 352.98 95.09 o 11 1 0 573.33 678.68 103.31 o 12 1 0 386.01 397.79 105.50 o 13 1 0 20.90 43.52 91.58 o 14 1 0 313.96 475.87 94.37 o 15 1 0 912.43 956.13 98.88 o 0 2 0 438.89 571.17 156.10 o 1 2 0 66.10 6.49 136.41 o 2 2 0 3267.72 3153.51 109.67 o 3 2 0 0.00 27.81 87.12 o 4 2 0 2.99 8.60 81.79 o 5 2 0 1490.08 1490.35 91.37 o 6 2 0 2.70 36.00 89.25 o 7 2 0 106.78 188.76 97.28 o 8 2 0 75.15 120.90 89.78 o 9 2 0 456.81 522.74 86.33 o 10 2 0 16.63 63.75 97.79 o 11 2 0 68.70 67.81 80.85 o 12 2 0 280.41 464.71 95.03 o 13 2 0 199.81 307.63 95.28 o 14 2 0 118.29 96.26 81.62 o 15 2 0 112.27 87.17 89.08 o 1 3 0 1126.07 1197.74 90.20 o 2 3 0 32.38 109.82 84.68 o 3 3 0 778.25 847.11 75.50 o 4 3 0 131.74 83.55 77.80 o 5 3 0 482.43 452.80 84.52 o 6 3 0 257.15 368.68 84.61 o 7 3 0 203.15 241.36 91.22 o 8 3 0 231.16 239.70 95.12 o 9 3 0 0.06 47.17 93.47 o 10 3 0 57.11 -72.66 97.40 o 11 3 0 120.02 179.38 90.31 o 12 3 0 114.79 225.11 101.51 o 13 3 0 16.39 66.64 85.58 o 14 3 0 64.11 229.28 93.51 o 0 4 0 1191.50 1129.00 207.60 o 1 4 0 404.36 446.67 86.23 o 2 4 0 67.31 133.09 80.37 o 3 4 0 28.70 11.42 71.05 o 4 4 0 147.17 94.21 77.16 o 5 4 0 172.98 209.69 83.68 o 6 4 0 1.71 98.29 84.59 o 7 4 0 0.52 76.86 82.59 o 8 4 0 148.95 282.09 78.37 o 9 4 0 2.11 62.29 87.37 o 10 4 0 220.56 129.65 99.62 o 11 4 0 64.36 25.19 111.35 o 12 4 0 124.16 123.13 95.64 o 1 5 0 159.78 195.51 81.90 o 2 5 0 603.03 518.82 74.07 o 3 5 0 266.09 325.33 77.15 o 4 5 0 286.10 249.84 73.41 o 5 5 0 3.03 51.64 65.76 o 6 5 0 225.03 225.99 86.51 o 7 5 0 166.44 232.51 89.22 o 8 5 0 490.71 431.15 91.12 o 9 5 0 0.38 15.83 85.06 o 10 5 0 36.49 164.09 105.19 o 0 6 0 1139.17 1054.06 120.62 o 1 6 0 8.21 19.50 76.99 o 2 6 0 103.32 146.34 92.15 o 3 6 0 482.53 541.28 74.41 o 4 6 0 69.10 142.09 74.00 o 5 6 0 129.73 143.55 74.28 o 6 6 0 635.00 557.49 82.67 o 7 6 0 1.08 -51.65 86.15 o -15 0 1 1951.40 1877.99 142.81 o -13 0 1 10.20 202.60 157.51 o -11 0 1 1698.25 1599.57 138.35 o -9 0 1 1024.41 1151.18 205.63 o -7 0 1 765.75 668.76 187.64 o -5 0 1 145.82 154.04 176.09 o -3 0 1 321.11 277.15 240.99 o 3 0 1 466.86 552.92 259.12 o 5 0 1 152.23 94.05 176.27 o 7 0 1 17.51 36.50 159.81 o 9 0 1 5711.77 5770.22 178.90 o 11 0 1 755.16 827.43 181.78 o 13 0 1 456.59 410.32 137.34 o 15 0 1 330.29 564.46 166.37 o -15 1 1 0.39 -64.37 99.16 o -14 1 1 1.67 103.96 100.78 o -13 1 1 253.68 217.24 83.20 o -12 1 1 909.53 875.54 89.28 o -11 1 1 842.66 860.09 110.59 o -10 1 1 23.00 62.43 97.14 o -9 1 1 1.28 -8.98 99.68 o -8 1 1 59.01 92.24 94.86 o -7 1 1 0.04 33.15 109.59 o -6 1 1 3.49 64.51 91.03 o -5 1 1 2226.39 2221.90 131.91 o -4 1 1 937.34 851.52 120.41 o -3 1 1 2244.36 2197.42 129.50 o -2 1 1 1.25 87.79 113.95 o -1 1 1 15835.43 15798.32 530.09 o 0 1 1 2216.97 2222.22 147.82 o 1 1 1 343.45 364.09 112.64 o 2 1 1 26.67 101.68 120.49 o 3 1 1 112.01 596.59 301.06 o 4 1 1 41.64 16.54 128.60 o 5 1 1 870.06 917.27 115.44 o 6 1 1 794.36 1017.13 104.03 o 7 1 1 401.81 422.62 98.78 o 8 1 1 328.13 266.39 101.86 o 9 1 1 75.58 136.49 109.98 o 10 1 1 102.03 163.24 106.38 o 11 1 1 978.85 917.53 94.62 o 12 1 1 109.04 120.58 103.19 o 13 1 1 105.01 93.28 94.45 o 14 1 1 398.92 306.45 88.62 o 15 1 1 78.51 124.91 102.43 o -15 2 1 132.05 250.72 94.89 o -14 2 1 588.29 633.24 102.50 o -13 2 1 0.12 49.76 95.47 o -12 2 1 9.33 67.23 89.90 o -11 2 1 173.45 196.82 79.41 o -10 2 1 52.05 106.53 95.47 o -9 2 1 213.15 204.39 94.30 o -8 2 1 418.55 465.67 108.15 o -7 2 1 211.40 293.11 99.87 o -6 2 1 2880.36 3048.75 104.70 o -5 2 1 298.80 274.71 84.41 o -4 2 1 1404.54 1504.35 99.90 o -3 2 1 11.09 -21.40 107.82 o -2 2 1 985.79 842.96 148.18 o -1 2 1 2305.12 2208.71 121.92 o 0 2 1 548.43 511.07 107.81 o 1 2 1 2093.36 1993.34 112.70 o 2 2 1 2387.66 2127.15 261.01 o 3 2 1 516.74 572.23 79.03 o 4 2 1 264.71 298.73 78.88 o 5 2 1 1466.79 1586.99 90.67 o 6 2 1 89.04 98.44 88.53 o 7 2 1 150.34 139.70 96.55 o 8 2 1 291.94 305.11 79.43 o 9 2 1 247.18 261.53 93.12 o 10 2 1 379.20 462.69 82.75 o 11 2 1 1494.78 1295.10 78.94 o 12 2 1 295.19 285.53 83.51 o 13 2 1 137.84 179.95 87.51 o 14 2 1 234.06 253.68 92.70 o -14 3 1 35.22 148.93 100.27 o -13 3 1 180.19 161.91 88.66 o -12 3 1 159.17 150.12 94.67 o -11 3 1 11.92 43.88 88.03 o -10 3 1 1.86 43.93 96.90 o -9 3 1 43.33 -0.62 80.01 o -8 3 1 0.24 57.67 93.23 o -7 3 1 10.86 -34.62 81.62 o -6 3 1 56.94 141.50 89.32 o -5 3 1 539.92 509.02 87.98 o -4 3 1 238.76 243.39 89.99 o -3 3 1 21.58 106.58 93.37 o -2 3 1 285.51 339.18 84.83 o -1 3 1 15.63 1.85 89.71 o 0 3 1 1.80 17.83 83.05 o 1 3 1 170.79 229.52 108.57 o 2 3 1 8.47 156.32 94.88 o 3 3 1 60.57 58.36 82.35 o 4 3 1 806.47 773.02 84.24 o 5 3 1 873.41 938.68 80.40 o 6 3 1 665.15 636.24 87.58 o 7 3 1 37.62 143.96 86.53 o 8 3 1 139.29 209.33 82.27 o 9 3 1 107.97 162.33 93.85 o 10 3 1 821.69 808.79 93.34 o 11 3 1 78.78 120.35 89.25 o 12 3 1 62.00 51.71 98.50 o 13 3 1 19.03 87.82 91.34 o 14 3 1 127.40 173.14 87.70 o -12 4 1 8.05 35.49 96.31 o -11 4 1 825.36 866.55 93.08 o -10 4 1 78.65 -34.80 97.64 o -9 4 1 1203.02 1133.65 97.10 o -8 4 1 405.93 420.12 80.16 o -7 4 1 36.80 90.34 94.67 o -6 4 1 3.40 26.56 97.29 o -5 4 1 271.95 259.40 78.33 o -4 4 1 1320.56 1300.23 80.44 o -3 4 1 1371.82 1420.45 88.55 o -2 4 1 179.41 203.92 85.67 o -1 4 1 623.26 767.65 96.39 o 0 4 1 38.11 -47.85 87.81 o 1 4 1 144.05 193.78 76.76 o 2 4 1 624.94 562.96 86.37 o 3 4 1 30.60 49.63 77.33 o 4 4 1 49.68 141.73 82.05 o 5 4 1 188.51 153.22 79.21 o 6 4 1 22.63 140.94 84.96 o 7 4 1 69.28 202.16 80.46 o 8 4 1 49.23 76.63 73.26 o 9 4 1 9.98 124.98 90.82 o 10 4 1 0.11 139.74 98.48 o 11 4 1 24.74 -10.39 113.28 o 12 4 1 42.02 82.74 112.78 o -10 5 1 6.52 88.60 129.85 o -9 5 1 60.55 2.47 99.51 o -8 5 1 184.36 111.16 100.11 o -7 5 1 301.41 295.71 75.05 o -6 5 1 78.04 132.75 72.34 o -5 5 1 476.17 412.76 68.20 o -4 5 1 347.51 316.91 67.67 o -3 5 1 437.98 405.25 78.85 o -2 5 1 235.95 267.17 74.46 o -1 5 1 684.99 722.93 93.22 o 0 5 1 580.18 399.45 100.02 o 1 5 1 1058.56 1072.35 103.42 o 2 5 1 359.72 402.12 81.47 o 3 5 1 247.45 235.23 75.74 o 4 5 1 678.42 648.92 79.03 o 5 5 1 308.09 223.46 73.73 o 6 5 1 1122.13 1060.63 93.89 o 7 5 1 12.88 165.12 89.75 o 8 5 1 46.46 103.75 92.58 o 9 5 1 29.49 130.07 85.15 o 10 5 1 13.55 46.88 105.71 o -7 6 1 405.53 383.51 90.10 o -6 6 1 125.04 159.04 83.61 o -5 6 1 74.46 141.71 64.38 o -4 6 1 109.01 139.01 72.64 o -3 6 1 262.03 213.02 79.45 o -2 6 1 72.54 49.55 84.25 o -1 6 1 11.08 48.29 88.47 o 0 6 1 203.58 147.61 77.04 o 1 6 1 55.08 15.05 82.10 o 2 6 1 315.67 256.71 81.40 o 3 6 1 595.49 555.88 70.29 o 4 6 1 2.59 78.64 72.74 o 5 6 1 0.00 176.56 81.94 o 6 6 1 1.06 0.56 84.26 o -14 0 2 44.88 107.36 131.45 o -12 0 2 4752.72 5104.37 508.73 o -10 0 2 65.52 54.92 178.08 o -8 0 2 1546.29 1540.49 185.61 o -6 0 2 282.35 252.11 193.34 o -4 0 2 5298.85 5388.69 293.97 o 2 0 2 24.74 70.74 170.65 o 4 0 2 27.28 -19.78 244.90 o 6 0 2 131.04 379.99 198.71 o 8 0 2 796.46 767.56 155.73 o 10 0 2 1264.40 1429.41 155.00 o 12 0 2 393.69 486.47 133.69 o 14 0 2 106.34 111.11 132.99 o -15 1 2 1.72 12.66 93.34 o -14 1 2 7.59 140.30 93.87 o -13 1 2 0.73 103.96 98.46 o -12 1 2 160.15 273.09 103.68 o -11 1 2 105.49 179.14 98.49 o -10 1 2 24.78 143.76 103.62 o -9 1 2 878.39 919.95 112.91 o -8 1 2 57.05 41.50 123.98 o -7 1 2 5.61 -63.43 101.06 o -6 1 2 62.18 153.00 108.46 o -5 1 2 4920.75 4951.43 286.11 o -4 1 2 1722.15 1814.06 133.60 o -3 1 2 6338.29 6205.41 208.68 o -2 1 2 980.94 1073.43 146.32 o -1 1 2 1023.12 976.25 187.23 o 0 1 2 3575.68 3828.02 169.91 o 1 1 2 184.47 95.93 104.48 o 2 1 2 1845.30 1921.35 127.00 o 3 1 2 213.22 1011.04 260.10 o 4 1 2 160.56 118.28 126.29 o 5 1 2 2417.38 2564.57 120.86 o 6 1 2 455.66 487.14 110.24 o 7 1 2 2.00 119.68 90.12 o 8 1 2 42.43 35.85 95.59 o 9 1 2 77.88 174.35 91.75 o 10 1 2 228.14 240.67 97.58 o 11 1 2 393.39 492.80 105.14 o 12 1 2 798.20 705.71 98.21 o 13 1 2 64.15 114.65 94.38 o 14 1 2 10.52 17.95 93.53 o 15 1 2 11.03 75.94 88.57 o -15 2 2 17.69 62.43 90.14 o -14 2 2 145.34 183.66 101.77 o -13 2 2 0.13 61.15 100.97 o -12 2 2 477.15 561.22 98.21 o -11 2 2 13.42 49.35 91.77 o -10 2 2 4.30 -1.25 93.60 o -9 2 2 144.74 92.48 86.84 o -8 2 2 32.94 97.70 98.34 o -7 2 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130.99 o 0 3 2 328.72 363.19 79.84 o 1 3 2 1254.65 1386.33 96.75 o 2 3 2 548.76 650.41 85.90 o 3 3 2 154.88 234.26 91.32 o 4 3 2 335.38 316.94 80.85 o 5 3 2 92.87 195.12 87.46 o 6 3 2 714.53 758.38 84.57 o 7 3 2 81.10 91.94 82.73 o 8 3 2 430.26 514.80 96.92 o 9 3 2 371.93 430.12 102.54 o 10 3 2 35.47 118.21 90.53 o 11 3 2 86.62 102.06 90.44 o 12 3 2 439.90 404.79 76.73 o 13 3 2 4.78 86.72 90.90 o -12 4 2 49.70 -70.18 115.41 o -11 4 2 361.76 353.50 90.26 o -10 4 2 119.05 174.96 98.21 o -9 4 2 24.09 127.41 112.25 o -8 4 2 3.78 -19.12 109.74 o -7 4 2 195.56 211.35 88.56 o -6 4 2 1538.89 1380.42 122.29 o -5 4 2 142.63 166.56 88.45 o -4 4 2 129.34 156.67 80.94 o -3 4 2 20.78 70.03 76.33 o -2 4 2 25.76 -22.36 83.39 o -1 4 2 42.41 110.41 93.34 o 0 4 2 6.08 147.21 102.73 o 1 4 2 56.31 164.56 75.77 o 2 4 2 0.00 67.86 91.93 o 3 4 2 8.54 -27.34 73.33 o 4 4 2 170.39 254.06 80.92 o 5 4 2 703.83 672.25 90.68 o 6 4 2 413.82 407.29 91.09 o 7 4 2 638.42 466.53 88.24 o 8 4 2 374.67 434.18 79.11 o 9 4 2 141.48 154.80 97.52 o 10 4 2 20.72 28.67 91.39 o 11 4 2 218.57 312.62 101.47 o 12 4 2 33.87 153.42 91.54 o -10 5 2 22.43 83.67 129.18 o -9 5 2 71.41 168.81 100.78 o -8 5 2 747.04 696.75 91.73 o -7 5 2 82.00 128.87 82.67 o -6 5 2 132.91 232.67 75.23 o -5 5 2 905.55 847.70 72.28 o -4 5 2 608.20 649.25 80.25 o -3 5 2 59.27 85.90 76.64 o -2 5 2 359.11 346.06 82.01 o -1 5 2 1.50 33.82 90.64 o 0 5 2 696.15 752.52 77.57 o 1 5 2 85.35 78.04 78.16 o 2 5 2 103.18 164.09 73.55 o 3 5 2 111.16 145.29 64.75 o 4 5 2 387.69 363.77 69.92 o 5 5 2 636.43 560.33 85.58 o 6 5 2 6.40 59.74 84.38 o 7 5 2 0.70 -32.83 96.76 o 8 5 2 178.99 212.99 93.14 o 9 5 2 9.13 116.05 78.29 o 10 5 2 64.29 100.11 101.25 o -7 6 2 0.87 95.17 86.66 o -6 6 2 1024.66 994.34 79.86 o -5 6 2 201.89 201.97 62.43 o -4 6 2 22.76 129.85 73.87 o -3 6 2 370.18 388.90 84.06 o -2 6 2 313.09 222.04 78.41 o -1 6 2 0.89 -51.91 83.34 o 0 6 2 7.36 104.55 75.24 o 1 6 2 335.22 293.46 78.71 o 2 6 2 44.03 40.46 77.93 o 3 6 2 11.89 19.46 70.69 o 4 6 2 2.50 33.91 66.78 o 5 6 2 65.61 149.31 81.03 o 6 6 2 12.44 12.26 79.89 o -15 0 3 156.36 182.64 163.16 o -13 0 3 230.25 280.40 156.83 o -11 0 3 1207.57 1077.93 180.84 o -9 0 3 768.53 884.63 182.55 o -7 0 3 153.32 194.82 146.73 o -5 0 3 192.92 124.22 206.44 o -3 0 3 16958.38 16668.32 562.74 o 3 0 3 5490.98 5313.51 237.97 o 5 0 3 3.62 -26.93 142.23 o 7 0 3 111.95 173.90 193.36 o 9 0 3 646.18 865.53 251.87 o 11 0 3 163.08 295.39 276.85 o 13 0 3 364.16 231.13 163.46 o 15 0 3 8.73 -10.45 162.02 o -15 1 3 9.42 86.47 91.99 o -14 1 3 361.66 269.62 92.07 o -13 1 3 825.78 662.75 88.51 o -12 1 3 1132.73 1015.94 105.12 o -11 1 3 21.02 112.81 98.30 o -10 1 3 166.06 256.07 125.52 o -9 1 3 62.14 21.08 112.18 o -8 1 3 156.69 209.09 122.37 o -7 1 3 208.56 316.65 118.14 o -6 1 3 0.11 19.08 117.80 o -5 1 3 545.69 404.10 123.04 o -4 1 3 4209.21 4087.91 153.34 o -3 1 3 31.07 670.75 242.72 o -2 1 3 8126.15 7831.47 231.09 o -1 1 3 12009.81 11532.09 314.11 o 0 1 3 3192.69 3162.12 119.39 o 1 1 3 643.07 936.69 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