#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200181.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_2200181_Fobs loop_ _publ_author_name 'Cannon, Debbie' 'Quesada, Antonio' 'Quiroga, Jairo' 'Insuasty, Braulio' 'Abonia, Rodrigo' 'Mej\'ia, Diana' 'Cobo, Justo' 'Nogueras, Manuel' 'S\'anchez, Adolfo' 'Low, John Nicolson' _publ_section_title ; 6-(2-Hydroxybenzoyl)-2-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o182 _journal_page_last o184 _journal_volume 57 _journal_year 2001 _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 5.5421 _cell_length_b 11.5858 _cell_length_c 23.8057 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7711 _[local]_cod_data_source_file na6044Isup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 443 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.21 _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+1/2, -y+1/2, -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 4237.32 4170.61 201.27 o 4 0 0 51.13 41.67 6.24 o 6 0 0 878.05 1049.77 105.82 o 1 1 0 2314.67 2175.91 65.54 o 2 1 0 836.79 769.41 29.95 o 3 1 0 179.14 196.39 9.95 o 4 1 0 99.71 69.74 20.16 o 5 1 0 680.32 790.15 24.46 o 6 1 0 159.62 173.66 27.09 o 7 1 0 3.45 -10.28 42.90 o 0 2 0 2675.73 2353.60 92.79 o 1 2 0 0.29 5.04 1.93 o 2 2 0 127.08 148.83 6.58 o 3 2 0 361.08 351.42 14.17 o 4 2 0 20.25 22.77 5.72 o 5 2 0 398.54 277.74 109.53 o 6 2 0 60.17 48.55 10.60 o 7 2 0 31.31 2.79 41.01 o 1 3 0 2060.25 1755.57 57.87 o 2 3 0 0.68 -1.26 2.81 o 3 3 0 308.14 296.44 12.06 o 4 3 0 235.48 271.48 15.20 o 5 3 0 167.32 143.41 13.68 o 6 3 0 187.82 153.13 36.41 o 7 3 0 0.16 28.84 33.53 o 0 4 0 327.01 341.95 18.04 o 1 4 0 1036.47 1024.64 30.24 o 2 4 0 725.33 769.72 27.27 o 3 4 0 111.35 144.66 8.01 o 4 4 0 0.90 -3.26 4.70 o 5 4 0 48.41 46.78 8.17 o 6 4 0 159.69 142.40 20.96 o 1 5 0 13.84 11.31 3.38 o 2 5 0 516.24 479.45 18.24 o 3 5 0 228.96 254.23 12.37 o 4 5 0 0.03 2.59 6.24 o 5 5 0 245.22 223.29 14.39 o 6 5 0 16.98 26.14 38.22 o 0 6 0 1485.92 1568.99 81.76 o 1 6 0 711.95 675.63 21.77 o 2 6 0 240.41 232.96 10.53 o 3 6 0 96.71 84.25 7.43 o 4 6 0 8.89 12.48 6.93 o 5 6 0 42.94 43.17 7.99 o 6 6 0 0.42 18.66 35.42 o 1 7 0 766.25 878.85 33.38 o 2 7 0 477.89 498.45 18.78 o 3 7 0 432.40 430.87 21.91 o 4 7 0 89.46 74.21 18.16 o 5 7 0 115.48 138.43 15.17 o 6 7 0 21.93 14.87 16.10 o 0 8 0 93.08 80.45 13.74 o 1 8 0 348.17 370.24 15.69 o 2 8 0 203.68 222.67 14.85 o 3 8 0 961.35 935.74 42.65 o 4 8 0 7.47 10.20 10.61 o 5 8 0 173.11 175.23 17.81 o 6 8 0 47.82 30.15 20.53 o 1 9 0 13.39 14.90 6.01 o 2 9 0 76.41 76.16 7.97 o 3 9 0 48.32 58.71 19.96 o 4 9 0 13.47 7.65 11.01 o 5 9 0 12.25 2.61 17.63 o 0 10 0 78.41 54.70 21.99 o 1 10 0 386.68 436.13 18.18 o 2 10 0 1084.09 1130.31 45.26 o 3 10 0 2.39 4.29 8.93 o 4 10 0 167.48 180.63 18.86 o 5 10 0 61.35 55.32 19.33 o 1 11 0 2.95 8.20 28.00 o 2 11 0 56.00 35.11 8.44 o 3 11 0 5.49 25.10 11.60 o 4 11 0 3.30 -1.91 37.68 o 0 12 0 56.93 80.85 34.43 o 1 12 0 219.63 215.50 28.35 o 2 12 0 46.85 40.42 16.11 o 3 12 0 162.03 179.50 64.99 o 4 12 0 1.92 -27.85 27.85 o 1 13 0 14.92 -5.68 19.76 o 2 13 0 21.84 19.47 32.45 o 3 13 0 179.16 144.75 41.73 o 0 14 0 51.46 67.69 44.53 o 1 14 0 81.52 66.01 24.04 o 2 14 0 22.38 50.92 33.35 o 1 0 1 20.18 33.85 7.03 o 2 0 1 24.19 16.85 8.47 o 3 0 1 55.87 73.79 4.83 o 4 0 1 154.54 149.53 9.68 o 5 0 1 172.51 144.62 8.88 o 6 0 1 791.35 916.26 31.06 o 7 0 1 0.41 -42.09 42.09 o -7 1 1 23.20 28.03 38.31 o -6 1 1 23.77 26.49 17.84 o -5 1 1 340.22 374.91 13.58 o -4 1 1 67.55 59.51 9.17 o -3 1 1 1331.11 752.35 399.16 o -2 1 1 2219.65 2099.41 78.99 o -1 1 1 4876.65 4398.03 121.84 o 0 1 1 381.05 44.10 86.03 o 1 1 1 4878.65 4430.07 128.92 o 2 1 1 2220.34 2124.02 60.63 o 3 1 1 1331.54 1437.18 62.53 o 4 1 1 67.70 48.70 11.25 o 5 1 1 340.47 386.14 21.52 o 6 1 1 23.83 26.45 16.41 o 7 1 1 23.15 -16.85 42.09 o -7 2 1 28.82 23.34 43.80 o -6 2 1 49.62 33.62 28.93 o -5 2 1 275.18 312.63 15.39 o -4 2 1 160.02 156.12 9.88 o -3 2 1 846.34 845.71 29.73 o -2 2 1 34.25 32.07 3.45 o -1 2 1 1633.85 1485.48 71.53 o 0 2 1 1090.63 999.60 34.15 o 1 2 1 1633.00 1472.76 34.73 o 2 2 1 34.31 32.66 2.64 o 3 2 1 846.34 912.56 37.36 o 4 2 1 160.14 151.40 8.52 o 5 2 1 274.45 292.78 15.78 o 6 2 1 49.81 55.69 10.86 o 7 2 1 28.70 45.70 41.91 o -7 3 1 30.53 -21.45 46.60 o -6 3 1 228.20 268.05 46.69 o -5 3 1 82.75 83.59 8.65 o -4 3 1 64.65 77.25 7.25 o -3 3 1 135.99 141.76 10.16 o -2 3 1 577.71 597.78 26.01 o -1 3 1 1897.15 1676.05 55.26 o 0 3 1 224.15 195.69 15.52 o 1 3 1 1895.66 1662.98 47.65 o 2 3 1 577.21 588.98 15.38 o 3 3 1 135.50 146.82 6.81 o 4 3 1 64.68 67.86 7.34 o 5 3 1 82.71 87.97 12.22 o 6 3 1 228.05 264.25 19.19 o 7 3 1 30.54 2.79 37.22 o -6 4 1 34.49 29.90 7.75 o -5 4 1 131.03 152.75 11.99 o -4 4 1 91.36 89.19 8.13 o -3 4 1 457.09 580.82 31.82 o -2 4 1 1748.28 1861.34 84.45 o -1 4 1 219.78 191.94 8.23 o 0 4 1 429.96 374.13 27.46 o 1 4 1 220.14 215.45 13.77 o 2 4 1 1746.55 1778.44 44.87 o 3 4 1 457.53 558.45 19.44 o 4 4 1 91.29 100.29 7.79 o 5 4 1 131.10 113.67 9.97 o 6 4 1 34.48 19.35 14.81 o -6 5 1 2.51 -9.39 11.60 o -5 5 1 31.42 29.71 7.58 o -4 5 1 271.81 283.28 15.49 o -3 5 1 53.41 51.62 7.07 o -2 5 1 144.48 154.82 10.64 o -1 5 1 52.72 51.50 4.66 o 0 5 1 473.49 510.63 22.89 o 1 5 1 52.94 53.83 3.85 o 2 5 1 144.99 155.89 6.97 o 3 5 1 53.31 49.72 5.87 o 4 5 1 271.49 274.34 14.67 o 5 5 1 31.41 25.19 6.64 o 6 5 1 2.51 61.56 34.52 o -6 6 1 1.28 -17.67 32.63 o -5 6 1 74.61 72.47 10.59 o -4 6 1 243.28 210.92 14.13 o -3 6 1 50.25 58.70 9.32 o -2 6 1 478.19 476.41 25.95 o -1 6 1 252.00 257.01 9.50 o 0 6 1 4660.42 4958.30 146.64 o 1 6 1 251.97 242.58 12.62 o 2 6 1 477.26 444.29 14.62 o 3 6 1 50.39 60.78 8.36 o 4 6 1 243.14 225.65 18.29 o 5 6 1 74.57 85.93 13.04 o 6 6 1 1.28 2.79 22.35 o -6 7 1 8.92 -12.39 18.61 o -5 7 1 24.36 42.50 15.53 o -4 7 1 254.04 215.74 14.65 o -3 7 1 5.04 24.84 9.52 o -2 7 1 776.76 769.16 30.15 o -1 7 1 56.98 58.14 7.77 o 0 7 1 1161.22 1242.25 40.70 o 1 7 1 57.13 57.99 6.10 o 2 7 1 776.08 735.46 23.68 o 3 7 1 5.04 13.35 12.49 o 4 7 1 253.92 223.29 14.01 o 5 7 1 24.36 18.87 8.75 o 6 7 1 8.89 12.08 41.01 o -6 8 1 0.99 18.61 15.63 o -5 8 1 30.11 28.49 11.66 o -4 8 1 43.18 28.45 10.60 o -3 8 1 12.87 5.02 7.95 o -2 8 1 336.50 314.30 18.23 o -1 8 1 78.34 82.51 9.43 o 0 8 1 83.15 80.46 9.13 o 1 8 1 78.31 76.38 5.86 o 2 8 1 337.60 337.96 13.62 o 3 8 1 12.89 17.37 7.50 o 4 8 1 43.10 57.61 11.35 o 5 8 1 30.27 39.87 15.86 o 6 8 1 0.97 -29.74 40.02 o -5 9 1 24.45 72.13 27.54 o -4 9 1 56.51 68.84 12.89 o -3 9 1 429.89 485.86 25.33 o -2 9 1 307.19 308.73 17.72 o -1 9 1 166.99 168.35 13.01 o 0 9 1 145.67 177.95 26.41 o 1 9 1 167.05 171.53 8.51 o 2 9 1 307.44 329.81 19.09 o 3 9 1 429.72 477.96 24.55 o 4 9 1 56.56 35.46 11.38 o 5 9 1 24.35 28.84 26.05 o -5 10 1 114.02 105.27 28.84 o -4 10 1 597.31 602.22 39.22 o -3 10 1 59.38 66.72 11.30 o -2 10 1 1155.95 1285.76 82.08 o -1 10 1 448.43 492.08 24.39 o 0 10 1 102.57 95.26 9.09 o 1 10 1 448.50 470.63 22.39 o 2 10 1 1155.21 1266.06 53.41 o 3 10 1 59.27 42.18 12.85 o 4 10 1 597.31 595.70 53.51 o 5 10 1 114.22 139.41 23.68 o -4 11 1 108.66 105.50 18.31 o -3 11 1 230.50 252.36 21.49 o -2 11 1 210.39 225.97 18.34 o -1 11 1 128.21 131.90 14.43 o 0 11 1 147.58 142.77 9.53 o 1 11 1 128.09 137.45 16.82 o 2 11 1 209.98 186.16 22.51 o 3 11 1 230.58 236.94 22.37 o 4 11 1 109.01 118.97 30.65 o -4 12 1 30.78 31.64 31.64 o -3 12 1 10.65 -1.06 37.13 o -2 12 1 16.55 19.50 9.66 o -1 12 1 188.25 196.50 30.88 o 0 12 1 9.92 0.73 22.76 o 1 12 1 188.25 154.65 23.96 o 2 12 1 16.47 7.16 17.70 o 3 12 1 10.58 4.60 22.26 o 4 12 1 30.97 63.18 30.65 o -3 13 1 4.04 28.75 31.55 o -2 13 1 53.35 78.96 34.34 o -1 13 1 63.81 73.37 37.13 o 0 13 1 21.97 30.48 41.28 o 1 13 1 64.06 80.67 28.75 o 2 13 1 53.09 82.05 31.55 o 3 13 1 4.03 -35.24 35.24 o -2 14 1 13.37 3.70 30.65 o -1 14 1 3.57 12.98 31.55 o 0 14 1 3.47 -7.78 22.94 o 1 14 1 3.47 -6.55 21.59 o 2 14 1 13.42 -24.07 24.07 o 0 15 1 4.64 59.71 35.74 o 0 0 2 166.16 -0.90 0.90 o 1 0 2 6244.33 6079.56 189.62 o 2 0 2 235.58 230.12 19.51 o 3 0 2 91.97 90.01 7.72 o 4 0 2 8.11 12.36 11.15 o 5 0 2 218.32 229.69 19.96 o 6 0 2 0.45 -3.74 8.81 o 7 0 2 17.01 15.86 48.58 o -7 1 2 16.56 99.87 43.89 o -6 1 2 70.94 78.42 15.06 o -5 1 2 320.23 321.06 24.49 o -4 1 2 54.20 45.53 4.03 o -3 1 2 187.51 182.76 14.09 o -2 1 2 1437.20 1608.50 75.90 o -1 1 2 1057.66 1058.18 36.43 o 0 1 2 620.66 608.65 27.93 o 1 1 2 1056.93 1028.72 27.04 o 2 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312.21 41.64 o -4 4 2 317.83 298.03 14.19 o -3 4 2 383.44 364.92 26.48 o -2 4 2 442.14 485.59 23.66 o -1 4 2 337.98 316.67 11.20 o 0 4 2 159.88 123.40 5.74 o 1 4 2 338.13 325.93 10.93 o 2 4 2 441.28 463.39 13.65 o 3 4 2 383.32 362.41 11.75 o 4 4 2 318.24 305.50 14.17 o 5 4 2 340.85 316.65 15.70 o 6 4 2 46.63 51.23 13.19 o -6 5 2 212.55 168.82 37.31 o -5 5 2 42.09 22.30 14.95 o -4 5 2 5.96 1.85 8.69 o -3 5 2 262.47 261.27 18.25 o -2 5 2 589.98 606.94 31.72 o -1 5 2 580.65 587.64 22.18 o 0 5 2 2933.51 2817.03 87.55 o 1 5 2 580.89 570.19 19.99 o 2 5 2 590.28 571.07 16.72 o 3 5 2 262.64 262.63 10.99 o 4 5 2 6.01 1.86 5.43 o 5 5 2 42.02 39.82 6.71 o 6 5 2 212.43 199.55 37.31 o -6 6 2 14.58 -3.38 14.60 o -5 6 2 200.81 190.18 18.50 o -4 6 2 115.54 111.14 12.01 o -3 6 2 397.10 404.42 24.97 o -2 6 2 57.88 53.60 8.42 o -1 6 2 141.58 126.15 8.54 o 0 6 2 105.28 117.05 8.56 o 1 6 2 141.67 123.07 6.58 o 2 6 2 57.94 58.31 4.63 o 3 6 2 396.22 372.32 14.24 o 4 6 2 115.89 126.69 12.49 o 5 6 2 200.67 185.22 13.16 o 6 6 2 14.57 -1.89 31.64 o -6 7 2 24.75 14.60 17.49 o -5 7 2 51.16 55.24 12.57 o -4 7 2 106.40 103.60 10.22 o -3 7 2 124.73 128.46 16.72 o -2 7 2 97.26 96.91 10.57 o -1 7 2 560.92 581.89 22.29 o 0 7 2 1158.32 1268.15 65.68 o 1 7 2 561.15 563.03 21.18 o 2 7 2 97.25 91.40 8.40 o 3 7 2 124.84 117.85 8.88 o 4 7 2 106.28 98.00 10.52 o 5 7 2 51.24 44.91 10.08 o 6 7 2 24.75 69.76 35.33 o -6 8 2 34.84 38.07 20.43 o -5 8 2 48.60 62.05 17.99 o -4 8 2 17.01 11.11 9.94 o -3 8 2 719.43 771.76 40.65 o -2 8 2 252.97 244.37 16.82 o -1 8 2 544.64 606.38 28.46 o 0 8 2 128.68 141.11 13.19 o 1 8 2 545.04 552.96 20.74 o 2 8 2 252.57 241.76 10.83 o 3 8 2 719.69 786.40 28.82 o 4 8 2 16.87 19.32 8.27 o 5 8 2 48.43 90.07 26.67 o 6 8 2 34.76 2.79 41.82 o -5 9 2 157.74 192.03 36.86 o -4 9 2 280.09 288.38 20.04 o -3 9 2 79.43 112.36 15.18 o -2 9 2 122.81 108.88 13.27 o -1 9 2 785.97 797.06 31.32 o 0 9 2 4.03 -5.34 8.08 o 1 9 2 785.53 833.28 29.98 o 2 9 2 122.81 127.46 8.59 o 3 9 2 79.58 72.27 9.50 o 4 9 2 280.14 258.08 17.34 o 5 9 2 157.55 130.23 24.37 o -5 10 2 55.82 83.82 21.46 o -4 10 2 94.76 105.48 21.76 o -3 10 2 68.83 77.22 13.65 o -2 10 2 196.39 218.67 20.41 o -1 10 2 0.79 -2.59 8.30 o 0 10 2 351.02 333.83 20.45 o 1 10 2 0.82 7.76 6.72 o 2 10 2 196.55 200.47 14.65 o 3 10 2 68.52 65.07 11.44 o 4 10 2 94.68 99.68 17.05 o 5 10 2 55.90 56.77 18.08 o -4 11 2 19.84 26.25 19.43 o -3 11 2 99.32 104.53 17.07 o -2 11 2 102.51 100.20 21.12 o -1 11 2 241.84 239.43 21.57 o 0 11 2 1110.81 1156.83 50.16 o 1 11 2 242.19 235.15 15.12 o 2 11 2 102.52 110.35 23.87 o 3 11 2 99.27 125.94 22.71 o 4 11 2 19.92 57.59 25.06 o -4 12 2 39.85 74.45 35.33 o -3 12 2 89.16 82.00 22.31 o -2 12 2 48.71 46.91 13.33 o -1 12 2 44.09 22.58 20.75 o 0 12 2 51.90 38.54 16.37 o 1 12 2 44.01 69.63 20.10 o 2 12 2 48.86 47.65 19.83 o 3 12 2 89.27 61.20 32.45 o 4 12 2 39.94 50.11 34.34 o -3 13 2 10.44 -33.44 34.43 o -2 13 2 25.14 -23.25 36.23 o -1 13 2 27.40 20.46 35.33 o 0 13 2 66.30 57.57 27.56 o 1 13 2 27.53 2.81 20.91 o 2 13 2 25.21 59.72 25.26 o 3 13 2 10.39 -32.45 32.45 o -2 14 2 21.30 33.44 23.25 o -1 14 2 1.57 16.76 40.92 o 0 14 2 38.43 30.64 22.67 o 1 14 2 1.54 11.99 28.66 o 2 14 2 21.34 14.38 29.82 o 1 0 3 3.11 11.00 1.80 o 2 0 3 463.60 434.16 21.44 o 3 0 3 810.78 844.72 72.11 o 4 0 3 148.85 145.28 12.17 o 5 0 3 112.81 117.86 11.33 o 6 0 3 14.34 15.89 9.77 o 7 0 3 6.57 -5.59 29.02 o -7 1 3 14.09 36.41 34.61 o -6 1 3 89.12 77.29 18.52 o -5 1 3 669.12 665.93 50.79 o -4 1 3 136.23 140.94 6.27 o -3 1 3 14.44 26.73 9.13 o -2 1 3 563.06 133.55 318.80 o -1 1 3 9293.59 8638.08 252.66 o 0 1 3 3048.32 2947.70 120.32 o 1 1 3 9291.39 8876.84 375.71 o 2 1 3 563.32 630.57 44.07 o 3 1 3 14.37 6.05 8.25 o 4 1 3 136.20 183.80 18.22 o 5 1 3 669.23 743.57 40.54 o 6 1 3 89.11 95.72 36.59 o 7 1 3 14.08 66.52 55.25 o -7 2 3 40.49 92.39 49.48 o -6 2 3 1.62 18.75 20.55 o -5 2 3 183.19 164.45 15.80 o -4 2 3 435.25 463.51 26.77 o -3 2 3 809.84 884.41 64.81 o -2 2 3 1022.46 1067.39 51.88 o -1 2 3 763.43 748.22 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