#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015988.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_2015988_Fobs loop_ _publ_author_name 'Domasevitch, Konstantin V.' 'Gural'skiy, Il'ya A.' 'Solntsev, Pavlo V.' 'Rusanov, Eduard B.' 'Chernega, Alexander N.' _publ_section_title ; Silver(I) sulfate coordination polymers with 4,4'-bipyridazine and pyridazino[4,5-d]pyridazine ; _journal_coeditor_code GD3101 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m259 _journal_page_last m263 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.927 _cell_angle_beta 74.334 _cell_angle_gamma 68.816 _cell_length_a 8.3733 _cell_length_b 8.7790 _cell_length_c 8.9006 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.7400 _[local]_cod_data_source_file gd3101IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' DK6 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.47 _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, -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 3 0 0 248.49 213.93 9.69 o 4 0 0 470.93 446.20 8.22 o 5 0 0 4096.03 4053.41 60.75 o 6 0 0 1137.82 1159.56 24.00 o 7 0 0 0.41 1.49 2.46 o 8 0 0 164.62 163.23 8.17 o 9 0 0 87.08 100.31 6.96 o 10 0 0 0.14 0.37 2.86 o -9 1 0 0.20 0.05 2.76 o -8 1 0 136.80 136.03 7.79 o -7 1 0 353.56 337.91 11.66 o -6 1 0 257.51 307.99 10.45 o -5 1 0 495.69 462.74 9.24 o -4 1 0 237.77 289.54 8.11 o -3 1 0 532.40 514.76 19.23 o -2 1 0 57346.12 54655.38 1168.70 o -1 1 0 6985.76 7236.77 146.52 o 0 1 0 3072.49 2958.16 56.86 o 1 1 0 313.34 300.11 10.09 o 2 1 0 71.10 115.94 6.10 o 3 1 0 8524.14 8185.45 178.97 o 4 1 0 8480.49 8374.37 158.71 o 5 1 0 456.35 475.26 11.42 o 6 1 0 94.82 83.87 4.63 o 7 1 0 65.55 83.86 7.83 o 8 1 0 19.16 41.46 9.25 o 9 1 0 26.99 33.80 9.33 o 10 1 0 37.81 41.43 7.07 o -9 2 0 0.50 0.03 3.29 o -8 2 0 26.97 31.31 4.98 o -7 2 0 115.69 122.86 7.65 o -6 2 0 310.27 364.16 17.89 o -5 2 0 106.51 98.60 5.80 o -4 2 0 4562.61 4670.92 63.59 o -3 2 0 7998.81 8182.30 100.25 o -2 2 0 548.56 547.61 13.33 o -1 2 0 18775.43 19483.84 426.48 o 0 2 0 3593.62 3837.48 75.77 o 1 2 0 230.40 275.00 4.61 o 2 2 0 17900.99 18448.79 297.43 o 3 2 0 6349.27 6205.80 105.89 o 4 2 0 274.36 299.34 10.72 o 5 2 0 96.29 114.22 5.42 o 6 2 0 724.73 710.46 31.09 o 7 2 0 906.39 882.35 16.68 o 8 2 0 543.51 568.43 12.92 o 9 2 0 19.84 18.01 4.92 o 10 2 0 130.56 133.79 10.63 o -8 3 0 118.99 152.97 8.87 o -7 3 0 2.84 1.58 2.80 o -6 3 0 250.60 246.53 10.03 o -5 3 0 3129.09 3109.37 54.53 o -4 3 0 45.35 39.04 2.93 o -3 3 0 10909.79 11382.18 162.61 o -2 3 0 3089.68 3306.58 42.93 o -1 3 0 386.63 363.70 6.88 o 0 3 0 20861.03 20547.35 431.24 o 1 3 0 8925.68 9316.48 204.28 o 2 3 0 6842.12 7565.04 127.49 o 3 3 0 6122.05 6792.80 109.57 o 4 3 0 2498.33 2405.73 109.23 o 5 3 0 2105.44 2044.10 27.74 o 6 3 0 2144.82 2067.97 29.19 o 7 3 0 44.74 45.28 4.38 o 8 3 0 325.16 311.05 11.11 o 9 3 0 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22.27 o 8 5 0 2394.79 2347.21 46.10 o 9 5 0 60.98 68.98 8.83 o 10 5 0 57.00 70.92 6.37 o -6 6 0 102.69 100.30 7.33 o -5 6 0 18.40 18.82 3.96 o -4 6 0 24.06 32.85 4.29 o -3 6 0 2652.71 2689.43 47.19 o -2 6 0 2179.44 2333.51 33.53 o -1 6 0 309.67 320.78 9.08 o 0 6 0 292.84 279.07 8.04 o 1 6 0 1803.47 1795.97 45.84 o 2 6 0 333.79 334.91 9.38 o 3 6 0 2880.28 2707.09 67.59 o 4 6 0 366.76 372.88 9.40 o 5 6 0 1138.75 1147.47 54.16 o 6 6 0 4569.40 4429.62 83.20 o 7 6 0 533.78 529.46 19.02 o 8 6 0 167.82 163.99 8.29 o 9 6 0 0.50 1.56 2.74 o 10 6 0 16.82 16.05 3.99 o -5 7 0 326.32 348.48 19.97 o -4 7 0 611.08 638.71 26.19 o -3 7 0 41.24 27.44 5.92 o -2 7 0 3.19 6.32 3.81 o -1 7 0 2.74 2.11 1.97 o 0 7 0 44.42 51.85 4.99 o 1 7 0 1939.95 1775.05 46.89 o 2 7 0 677.40 712.45 21.18 o 3 7 0 268.03 275.89 8.12 o 4 7 0 1594.62 1536.67 43.76 o 5 7 0 1631.27 1602.85 34.09 o 6 7 0 338.32 339.69 11.63 o 7 7 0 898.73 821.20 27.18 o 8 7 0 5.34 3.12 2.76 o 9 7 0 39.44 32.91 8.63 o 10 7 0 294.95 269.01 19.37 o -4 8 0 66.94 61.30 9.43 o -3 8 0 91.19 80.61 9.43 o -2 8 0 48.91 49.16 6.77 o -1 8 0 493.69 504.38 19.65 o 0 8 0 2077.96 2127.15 39.55 o 1 8 0 3.05 4.31 2.11 o 2 8 0 66.67 67.05 11.94 o 3 8 0 2521.12 2627.57 71.04 o 4 8 0 300.67 311.02 14.75 o 5 8 0 4727.54 4459.31 114.07 o 6 8 0 59.29 41.38 6.07 o 7 8 0 0.27 0.60 2.28 o 8 8 0 761.11 745.98 21.07 o 9 8 0 278.64 243.52 18.51 o 10 8 0 154.76 152.35 15.55 o -3 9 0 66.95 77.80 10.18 o -2 9 0 481.20 527.45 22.83 o -1 9 0 9.02 8.78 4.31 o 0 9 0 0.98 7.88 7.00 o 1 9 0 866.47 944.41 31.20 o 2 9 0 105.77 103.54 9.48 o 3 9 0 3746.47 3724.66 98.31 o 4 9 0 402.51 330.25 16.26 o 5 9 0 1.16 3.51 3.41 o 6 9 0 473.96 542.22 22.33 o 7 9 0 380.84 405.65 18.81 o 8 9 0 268.42 293.84 15.95 o 9 9 0 134.34 147.98 11.99 o -2 10 0 4.05 0.00 4.97 o -1 10 0 0.17 1.00 4.41 o 0 10 0 28.65 28.57 4.04 o 1 10 0 676.94 725.34 22.31 o 2 10 0 906.11 855.62 21.31 o 3 10 0 25.51 32.35 6.22 o 4 10 0 41.72 20.82 5.57 o 5 10 0 270.81 253.60 15.10 o 6 10 0 13.40 13.69 5.42 o 7 10 0 866.46 849.76 31.52 o 8 10 0 244.55 250.69 15.55 o 0 11 0 795.13 863.24 34.93 o 1 11 0 22.34 29.45 4.76 o 2 11 0 502.21 453.55 32.36 o 3 11 0 37.88 38.45 5.07 o 4 11 0 22.58 23.47 6.52 o 5 11 0 1419.90 1372.29 45.19 o 6 11 0 494.97 509.14 23.73 o 7 11 0 138.06 159.22 13.14 o -6 -11 1 0.06 0.00 4.36 o -5 -11 1 1217.14 1228.36 42.72 o -4 -11 1 370.13 352.67 13.70 o -3 -11 1 191.72 180.63 9.16 o -2 -11 1 20.41 22.11 7.77 o -1 -11 1 153.94 147.85 8.74 o 0 -11 1 273.52 265.67 11.44 o -8 -10 1 43.97 37.67 7.52 o -7 -10 1 687.70 687.46 27.90 o -6 -10 1 504.29 526.51 23.18 o -5 -10 1 120.18 123.95 10.63 o -4 -10 1 137.00 148.79 11.49 o -3 -10 1 7.11 5.59 2.97 o -2 -10 1 309.96 310.68 14.32 o -1 -10 1 454.57 474.91 14.75 o 0 -10 1 116.92 138.67 12.34 o 1 -10 1 6.21 3.01 2.61 o 2 -10 1 26.47 32.70 7.52 o -9 -9 1 10.77 6.32 5.02 o -8 -9 1 396.93 404.24 19.77 o -7 -9 1 36.25 36.92 6.72 o -6 -9 1 951.97 965.60 33.48 o -5 -9 1 380.71 408.47 18.82 o -4 -9 1 10.83 2.86 3.76 o -3 -9 1 1259.38 1216.79 39.01 o -2 -9 1 1358.11 1457.55 30.72 o -1 -9 1 164.58 178.28 8.30 o 0 -9 1 73.27 83.82 4.91 o 1 -9 1 140.91 149.14 6.20 o 2 -9 1 181.71 209.34 13.44 o 3 -9 1 347.27 342.87 18.66 o -9 -8 1 25.31 16.55 5.72 o -8 -8 1 1221.59 1187.46 38.76 o -7 -8 1 745.41 719.89 26.50 o -6 -8 1 86.31 77.70 7.88 o -5 -8 1 1169.37 1089.07 35.15 o -4 -8 1 2693.67 2760.64 74.46 o -3 -8 1 471.19 490.11 19.67 o -2 -8 1 776.03 851.94 29.06 o -1 -8 1 252.21 281.15 9.70 o 0 -8 1 640.88 689.24 13.70 o 1 -8 1 1766.60 1751.02 34.05 o 2 -8 1 55.47 56.17 6.27 o 3 -8 1 8.05 2.81 4.77 o 4 -8 1 92.27 92.90 10.58 o 5 -8 1 11.10 9.43 6.87 o -10 -7 1 349.42 339.10 22.48 o -9 -7 1 533.40 472.17 25.59 o -8 -7 1 56.61 67.73 6.04 o -7 -7 1 248.42 225.06 13.50 o -6 -7 1 531.14 529.72 20.47 o -5 -7 1 246.75 222.86 11.99 o -4 -7 1 1610.59 1700.61 48.43 o -3 -7 1 108.84 114.98 8.08 o -2 -7 1 242.09 271.48 12.99 o -1 -7 1 2453.92 2444.00 36.08 o 0 -7 1 1204.24 1168.35 23.56 o 1 -7 1 48.97 44.81 4.51 o 2 -7 1 10.23 20.13 3.89 o 3 -7 1 1.67 0.00 3.41 o 4 -7 1 49.03 49.11 8.18 o 5 -7 1 249.17 296.16 22.05 o 6 -7 1 83.46 83.62 11.49 o -10 -6 1 254.46 255.42 11.57 o -9 -6 1 7.20 6.99 3.60 o -8 -6 1 0.24 0.37 1.96 o -7 -6 1 38.78 47.68 4.90 o -6 -6 1 1599.10 1571.54 57.47 o -5 -6 1 4163.45 4140.92 77.79 o -4 -6 1 2.30 3.61 2.56 o -3 -6 1 613.95 589.77 20.13 o -2 -6 1 3698.62 3627.97 72.07 o -1 -6 1 305.89 289.69 6.21 o 0 -6 1 2291.31 2436.02 33.76 o 1 -6 1 5.41 9.16 3.96 o 2 -6 1 27.19 29.11 2.26 o 3 -6 1 1739.77 1747.30 26.74 o 4 -6 1 287.63 283.47 9.85 o 5 -6 1 61.57 54.97 5.11 o 6 -6 1 108.72 114.34 7.57 o -10 -5 1 24.82 21.37 5.77 o -9 -5 1 23.25 22.12 4.36 o -8 -5 1 759.26 740.88 23.97 o -7 -5 1 3239.21 3146.30 51.87 o -6 -5 1 67.06 71.30 5.11 o -5 -5 1 108.50 121.48 5.95 o -4 -5 1 4818.99 4599.68 72.88 o -3 -5 1 143.78 136.35 6.47 o -2 -5 1 10727.02 11066.94 238.49 o -1 -5 1 1385.46 1501.47 27.20 o 0 -5 1 20.95 15.20 1.40 o 1 -5 1 3124.41 3092.39 39.08 o 2 -5 1 1182.74 1104.82 16.89 o 3 -5 1 444.82 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