#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235887.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_2235887_Fobs loop_ _publ_author_name 'Wang, Lei' _publ_section_title ; 6-Oxo-1,6-dihydropyridazine-3-carbaldehyde monohydrate ; _journal_coeditor_code JJ2141 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2483 _journal_volume 68 _journal_year 2012 _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 101.696 _cell_angle_gamma 90.000 _cell_length_a 8.9782 _cell_length_b 6.4150 _cell_length_c 11.3542 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8257 _[local]_cod_data_source_file jj2141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 1 0 0 51.26 41.24 1.29 o 2 0 0 1631.35 1445.90 12.11 o 3 0 0 372.85 283.34 3.49 o 4 0 0 49.95 71.53 2.54 o 5 0 0 185.79 156.35 2.95 o 6 0 0 49.27 48.64 1.79 o 7 0 0 2.37 4.42 0.86 o 8 0 0 19.56 21.02 2.88 o 9 0 0 0.46 0.70 1.37 o 10 0 0 4.55 1.20 1.85 o 1 1 0 3424.73 3172.10 21.75 o 2 1 0 28.23 23.26 0.60 o 3 1 0 394.10 355.96 2.97 o 4 1 0 92.81 77.98 1.30 o 5 1 0 163.73 161.70 2.35 o 6 1 0 20.84 19.67 0.87 o 7 1 0 127.92 132.59 2.93 o 8 1 0 1.19 0.32 0.61 o 9 1 0 4.18 3.67 1.34 o 10 1 0 0.05 0.22 1.79 o 0 2 0 997.23 1036.87 11.36 o 1 2 0 1789.53 1783.28 14.73 o 2 2 0 217.32 221.77 2.36 o 3 2 0 25.66 18.72 0.71 o 4 2 0 377.51 331.17 3.21 o 5 2 0 72.00 81.80 1.54 o 6 2 0 95.35 100.01 2.48 o 7 2 0 10.88 10.86 1.12 o 8 2 0 32.86 30.22 1.76 o 9 2 0 1.36 1.66 1.02 o 10 2 0 0.09 0.18 1.37 o 1 3 0 1222.56 1201.30 9.68 o 2 3 0 256.11 256.11 3.43 o 3 3 0 75.20 67.22 1.63 o 4 3 0 15.75 20.42 1.10 o 5 3 0 25.49 30.03 1.47 o 6 3 0 20.13 21.06 1.68 o 7 3 0 5.65 7.85 1.10 o 8 3 0 35.54 42.86 2.20 o 9 3 0 1.36 0.61 0.94 o 0 4 0 85.43 82.78 2.70 o 1 4 0 72.00 74.08 1.77 o 2 4 0 5.23 9.82 0.79 o 3 4 0 2.38 2.06 0.49 o 4 4 0 28.38 29.31 1.64 o 5 4 0 42.58 44.54 2.85 o 6 4 0 53.90 59.45 2.30 o 7 4 0 9.44 7.80 1.25 o 8 4 0 16.91 20.70 1.82 o 9 4 0 9.71 8.79 2.38 o 1 5 0 19.77 18.96 1.13 o 2 5 0 0.03 -0.08 0.45 o 3 5 0 13.75 12.41 1.23 o 4 5 0 28.41 27.06 2.08 o 5 5 0 13.85 16.34 1.57 o 6 5 0 0.02 -0.17 0.78 o 7 5 0 1.47 3.51 1.14 o 8 5 0 0.82 0.27 1.10 o 0 6 0 0.01 0.48 1.20 o 1 6 0 0.11 1.58 0.96 o 2 6 0 1.04 0.63 1.00 o 3 6 0 18.67 21.49 3.61 o 4 6 0 5.50 3.89 2.32 o 5 6 0 0.46 1.76 1.90 o 6 6 0 5.02 4.98 2.64 o 1 7 0 32.82 31.39 5.23 o 2 7 0 3.32 5.62 2.57 o 3 7 0 7.05 12.45 3.47 o 4 7 0 1.12 -1.73 2.01 o -10 1 1 0.49 0.95 1.24 o -9 1 1 3.28 4.76 1.15 o -8 1 1 5.50 3.04 0.88 o -7 1 1 16.68 18.01 1.10 o -6 1 1 91.97 84.77 1.91 o -5 1 1 0.53 2.19 0.37 o -4 1 1 192.07 168.07 2.29 o -3 1 1 727.20 689.58 5.49 o -2 1 1 86.79 97.55 1.97 o -1 1 1 1185.12 1367.99 10.20 o 0 1 1 566.71 580.33 5.35 o 1 1 1 5.39 4.81 0.34 o 2 1 1 1100.18 1080.24 8.28 o 3 1 1 571.04 626.40 4.94 o 4 1 1 18.43 16.96 0.72 o 5 1 1 153.70 141.11 2.02 o 6 1 1 10.57 12.54 1.28 o 7 1 1 0.39 0.71 0.57 o 8 1 1 2.29 3.47 0.82 o 9 1 1 5.15 1.41 1.28 o 10 1 1 1.67 1.80 1.45 o -10 2 1 0.07 1.45 1.13 o -9 2 1 0.02 0.32 0.93 o -8 2 1 0.06 0.44 0.73 o -7 2 1 43.56 46.40 1.86 o -6 2 1 0.22 -0.08 0.42 o -5 2 1 586.72 587.80 5.71 o -4 2 1 178.14 172.79 2.07 o -3 2 1 426.02 410.23 3.46 o -2 2 1 207.95 179.47 2.04 o -1 2 1 2.17 1.49 0.32 o 0 2 1 1243.00 1150.76 8.77 o 1 2 1 797.47 898.69 7.19 o 2 2 1 841.47 792.37 6.75 o 3 2 1 0.97 1.56 0.31 o 4 2 1 19.06 13.30 0.68 o 5 2 1 72.61 66.26 2.43 o 6 2 1 26.88 26.71 1.41 o 7 2 1 75.00 77.17 2.38 o 8 2 1 0.01 -0.95 0.63 o 9 2 1 10.58 8.83 1.49 o 10 2 1 0.31 -0.23 1.38 o -9 3 1 0.30 0.68 0.92 o -8 3 1 0.02 -0.03 0.78 o -7 3 1 21.63 18.95 1.44 o -6 3 1 7.86 8.34 1.03 o -5 3 1 60.09 60.20 1.69 o -4 3 1 0.90 1.11 0.39 o -3 3 1 99.22 107.58 1.81 o -2 3 1 11.48 8.39 0.91 o -1 3 1 78.23 95.41 1.75 o 0 3 1 918.20 963.32 8.87 o 1 3 1 55.34 54.69 1.36 o 2 3 1 510.13 556.06 6.21 o 3 3 1 52.08 62.84 2.30 o 4 3 1 1.56 0.63 0.39 o 5 3 1 11.47 14.16 1.23 o 6 3 1 1.01 1.25 0.68 o 7 3 1 1.99 3.66 0.91 o 8 3 1 2.64 1.57 0.91 o 9 3 1 7.34 6.74 1.34 o -9 4 1 2.52 2.10 1.13 o -8 4 1 0.11 -0.36 0.90 o -7 4 1 138.97 153.11 3.75 o -6 4 1 21.09 25.03 1.61 o -5 4 1 226.11 249.78 5.21 o -4 4 1 42.84 41.11 1.82 o -3 4 1 28.49 25.74 1.18 o -2 4 1 67.61 57.22 1.58 o -1 4 1 55.41 41.13 1.52 o 0 4 1 20.89 23.51 1.04 o 1 4 1 757.22 775.98 7.42 o 2 4 1 13.98 16.76 1.42 o 3 4 1 0.62 0.75 0.52 o 4 4 1 42.88 44.31 1.62 o 5 4 1 22.19 23.22 1.64 o 6 4 1 16.31 16.85 1.45 o 7 4 1 60.00 72.27 2.69 o 8 4 1 0.11 -0.24 0.96 o -8 5 1 11.13 12.55 2.48 o -7 5 1 0.47 -0.74 1.11 o -6 5 1 376.53 406.91 11.71 o -5 5 1 8.24 6.94 1.41 o -4 5 1 293.30 316.09 7.33 o -3 5 1 99.20 100.27 3.77 o -2 5 1 93.50 96.21 2.81 o -1 5 1 28.23 24.92 1.53 o 0 5 1 0.91 2.24 0.62 o 1 5 1 2.48 2.19 0.83 o 2 5 1 4.78 8.11 1.08 o 3 5 1 13.51 15.37 1.34 o 4 5 1 32.72 32.34 2.42 o 5 5 1 13.78 17.33 3.29 o 6 5 1 72.32 86.65 5.85 o 7 5 1 0.01 -1.37 1.06 o -6 6 1 0.50 0.67 1.54 o -5 6 1 2.04 1.70 1.62 o -4 6 1 19.25 16.96 3.64 o -3 6 1 0.27 1.82 1.60 o -2 6 1 8.72 12.20 2.91 o -1 6 1 34.30 25.16 2.28 o 0 6 1 0.23 1.08 0.88 o 1 6 1 113.68 85.43 6.55 o 2 6 1 0.17 2.95 1.12 o 3 6 1 47.55 44.67 4.90 o 4 6 1 0.02 0.36 1.73 o 5 6 1 1.67 0.90 1.87 o 6 6 1 4.00 4.38 1.92 o -4 7 1 4.82 5.46 2.04 o -3 7 1 9.30 8.93 3.25 o -2 7 1 56.52 64.45 6.27 o -1 7 1 17.50 10.05 2.99 o 0 7 1 13.85 8.62 1.87 o 1 7 1 0.53 1.63 1.94 o 2 7 1 7.28 5.29 2.60 o 3 7 1 7.08 0.45 2.10 o 4 7 1 23.88 36.66 5.15 o -10 0 2 79.51 72.27 5.18 o -9 0 2 6.31 8.85 1.73 o -8 0 2 18.91 17.30 1.93 o -7 0 2 0.11 1.51 0.84 o -6 0 2 93.10 97.27 2.77 o -5 0 2 146.11 146.07 2.77 o -4 0 2 211.97 268.61 3.67 o -3 0 2 978.19 816.10 8.58 o -2 0 2 0.82 10.13 0.77 o -1 0 2 293.43 223.34 5.62 o 0 0 2 618.31 558.07 5.13 o 1 0 2 214.37 219.61 3.24 o 2 0 2 31546.48 33629.55 348.10 o 3 0 2 240.82 214.85 3.94 o 4 0 2 755.03 703.52 7.55 o 5 0 2 65.71 57.48 1.84 o 6 0 2 15.05 16.10 1.20 o 7 0 2 4.40 4.59 1.86 o 8 0 2 1.39 2.52 1.68 o 9 0 2 0.65 -0.98 1.65 o 10 0 2 2.42 3.97 2.43 o -10 1 2 1.88 1.62 1.01 o -9 1 2 0.02 0.57 0.87 o -8 1 2 2.75 4.30 1.63 o -7 1 2 1.79 1.55 0.52 o -6 1 2 37.98 38.75 1.32 o -5 1 2 400.37 421.43 4.41 o -4 1 2 172.23 173.02 2.59 o -3 1 2 1383.73 1383.82 9.76 o -2 1 2 518.14 469.22 3.91 o -1 1 2 717.68 683.46 5.05 o 0 1 2 5.11 2.90 0.28 o 1 1 2 3230.22 2983.73 22.09 o 2 1 2 420.31 379.26 3.78 o 3 1 2 637.98 606.75 5.66 o 4 1 2 0.01 0.56 0.30 o 5 1 2 45.11 39.09 1.25 o 6 1 2 1.27 0.90 0.47 o 7 1 2 10.16 10.38 1.03 o 8 1 2 2.78 2.55 0.94 o 9 1 2 20.30 16.70 2.18 o 10 1 2 0.03 0.31 1.39 o -10 2 2 0.64 0.27 1.53 o -9 2 2 2.59 2.39 1.06 o -8 2 2 2.82 3.13 0.84 o -7 2 2 4.05 2.79 0.87 o -6 2 2 220.61 229.24 5.66 o -5 2 2 154.00 160.16 2.60 o -4 2 2 201.79 241.32 3.09 o -3 2 2 28.73 44.04 1.14 o -2 2 2 931.86 825.03 5.72 o -1 2 2 286.71 266.28 3.22 o 0 2 2 313.72 304.99 5.03 o 1 2 2 1693.68 1668.63 12.39 o 2 2 2 511.24 507.89 5.46 o 3 2 2 247.38 244.24 3.24 o 4 2 2 44.59 40.75 1.36 o 5 2 2 2.60 3.36 1.03 o 6 2 2 40.68 37.97 1.40 o 7 2 2 21.17 21.22 1.50 o 8 2 2 24.72 22.77 1.69 o 9 2 2 0.01 0.63 0.99 o -10 3 2 1.22 -0.60 1.22 o -9 3 2 0.50 0.94 0.87 o -8 3 2 1.82 2.42 0.89 o -7 3 2 1.39 0.97 0.72 o -6 3 2 213.12 227.56 3.60 o -5 3 2 14.53 18.75 1.06 o -4 3 2 52.84 50.00 1.45 o -3 3 2 79.16 73.69 1.37 o -2 3 2 95.97 103.91 1.61 o -1 3 2 99.60 88.68 1.63 o 0 3 2 234.47 214.65 2.75 o 1 3 2 595.96 593.82 5.69 o 2 3 2 8.59 9.85 0.71 o 3 3 2 522.14 516.92 5.59 o 4 3 2 63.62 66.63 3.00 o 5 3 2 2.46 2.40 0.61 o 6 3 2 0.83 0.15 0.60 o 7 3 2 2.86 2.60 0.88 o 8 3 2 2.72 2.40 1.05 o 9 3 2 2.08 1.93 1.42 o -9 4 2 0.26 1.01 1.35 o -8 4 2 9.58 11.98 1.54 o -7 4 2 54.25 52.93 2.31 o -6 4 2 22.79 23.22 1.57 o -5 4 2 43.19 45.34 1.67 o -4 4 2 152.70 148.34 3.25 o -3 4 2 77.73 77.61 2.04 o -2 4 2 152.68 147.07 3.02 o -1 4 2 15.79 16.39 0.90 o 0 4 2 23.82 36.53 1.38 o 1 4 2 29.15 32.92 1.25 o 2 4 2 45.41 46.61 1.52 o 3 4 2 50.58 52.38 1.69 o 4 4 2 0.07 0.68 0.48 o 5 4 2 0.04 0.50 0.74 o 6 4 2 0.64 0.48 0.93 o 7 4 2 12.52 11.84 1.43 o 8 4 2 11.32 13.52 1.60 o -8 5 2 3.98 1.92 1.70 o -7 5 2 20.80 20.26 2.19 o -6 5 2 1.09 1.53 1.14 o -5 5 2 7.84 9.89 1.55 o -4 5 2 0.06 1.21 0.83 o -3 5 2 37.71 37.71 2.58 o -2 5 2 30.28 27.43 2.74 o -1 5 2 38.03 36.60 1.79 o 0 5 2 0.82 0.11 0.49 o 1 5 2 22.76 22.52 1.83 o 2 5 2 0.54 1.84 0.73 o 3 5 2 7.59 6.63 1.07 o 4 5 2 0.28 0.18 0.82 o 5 5 2 2.10 2.41 1.24 o 6 5 2 8.10 9.86 1.85 o 7 5 2 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1.13 o 8 1 3 0.00 0.44 0.93 o 9 1 3 0.45 1.66 1.12 o -10 2 3 0.86 3.08 1.30 o -9 2 3 20.12 18.12 2.39 o -8 2 3 1.30 1.74 0.66 o -7 2 3 0.51 0.36 0.52 o -6 2 3 1.69 1.26 0.51 o -5 2 3 85.38 104.22 2.11 o -4 2 3 25.10 28.44 1.08 o -3 2 3 1633.22 1704.36 12.10 o -2 2 3 217.43 234.91 2.29 o -1 2 3 466.48 454.26 4.20 o 0 2 3 258.54 224.85 2.84 o 1 2 3 0.06 0.29 0.21 o 2 2 3 246.12 241.72 3.12 o 3 2 3 126.41 137.84 2.42 o 4 2 3 108.15 106.76 2.28 o 5 2 3 0.03 -0.01 0.46 o 6 2 3 0.06 0.82 0.52 o 7 2 3 4.39 3.23 1.36 o 8 2 3 0.50 1.56 1.00 o 9 2 3 5.77 4.88 1.47 o -10 3 3 27.53 23.38 2.94 o -9 3 3 1.59 1.44 1.09 o -8 3 3 0.08 0.69 0.77 o -7 3 3 0.74 0.88 0.66 o -6 3 3 2.68 2.22 0.63 o -5 3 3 21.81 26.77 1.24 o -4 3 3 40.42 46.71 1.42 o -3 3 3 317.93 312.41 3.39 o -2 3 3 34.23 28.80 0.83 o -1 3 3 162.41 172.57 2.76 o 0 3 3 5.20 3.06 0.63 o 1 3 3 11.18 14.94 0.68 o 2 3 3 444.03 454.75 4.27 o 3 3 3 119.99 125.73 2.48 o 4 3 3 122.93 143.87 3.18 o 5 3 3 5.42 7.41 0.91 o 6 3 3 0.01 0.49 0.73 o 7 3 3 0.59 -0.60 0.83 o 8 3 3 0.12 1.93 0.98 o 9 3 3 0.02 0.74 1.16 o -9 4 3 1.99 2.78 1.38 o -8 4 3 10.55 9.74 1.70 o -7 4 3 8.14 9.09 1.56 o -6 4 3 0.25 1.28 0.71 o -5 4 3 408.40 405.78 8.08 o -4 4 3 232.88 232.00 4.22 o -3 4 3 513.99 536.12 7.67 o -2 4 3 15.22 13.77 0.98 o -1 4 3 2.47 2.06 0.53 o 0 4 3 22.86 17.38 1.24 o 1 4 3 48.56 39.99 1.80 o 2 4 3 6.07 6.34 0.95 o 3 4 3 182.90 194.16 4.12 o 4 4 3 5.08 4.56 0.93 o 5 4 3 4.26 5.92 1.38 o 6 4 3 9.10 10.94 1.85 o 7 4 3 3.42 3.62 1.28 o 8 4 3 3.10 1.88 1.20 o -8 5 3 2.77 3.09 1.45 o -7 5 3 1.61 0.28 1.13 o -6 5 3 19.72 19.50 2.49 o -5 5 3 12.07 10.24 1.58 o -4 5 3 720.89 736.04 10.38 o -3 5 3 46.84 42.35 2.29 o -2 5 3 534.09 518.34 7.80 o -1 5 3 153.55 147.65 3.60 o 0 5 3 60.57 58.19 2.30 o 1 5 3 3.97 2.49 0.74 o 2 5 3 3.39 3.57 1.16 o 3 5 3 5.93 8.77 1.22 o 4 5 3 0.31 0.69 0.87 o 5 5 3 0.02 0.23 0.96 o 6 5 3 4.10 2.09 1.44 o 7 5 3 0.26 0.51 1.41 o -6 6 3 17.25 18.64 3.15 o -5 6 3 52.37 53.98 3.73 o -4 6 3 6.11 5.61 1.36 o -3 6 3 0.69 1.60 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