#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/66/2016681.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_2016681_Fobs loop_ _publ_author_name 'Degtyarenko, Anna S.' 'Solntsev, Pavlo V.' 'Rusanov, Eduard B.' 'Chernega, Alexander N.' 'Domasevitch, Konstantin V.' _publ_section_title ; Copper(II) bromide and copper(II) acetate complexes of 4,4'-(p-phenylene)bipyridazine ; _journal_coeditor_code HJ3079 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m254 _journal_page_last m258 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.601 _cell_angle_beta 103.993 _cell_angle_gamma 90.123 _cell_length_a 7.6349 _cell_length_b 8.0203 _cell_length_c 13.9312 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7952 _[local]_cod_data_source_file hj3079IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' dk22 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 142.92 _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 1 0 0 3646.93 3646.97 82.07 o 2 0 0 260.74 273.58 7.97 o 3 0 0 5244.71 4913.81 57.23 o 4 0 0 464.65 423.85 11.22 o 5 0 0 292.73 262.01 10.22 o 6 0 0 487.33 517.30 15.15 o 7 0 0 357.29 357.25 23.15 o 8 0 0 654.34 717.45 32.60 o 9 0 0 30.89 47.23 21.31 o -9 1 0 102.15 41.78 19.66 o -8 1 0 424.35 334.47 34.43 o -7 1 0 225.02 211.81 19.25 o -6 1 0 0.53 0.00 4.13 o -5 1 0 814.87 805.38 17.09 o -4 1 0 23.43 21.48 3.75 o -3 1 0 900.39 908.01 15.35 o -2 1 0 196.72 212.65 7.16 o -1 1 0 3.99 6.52 1.67 o 0 1 0 3803.09 3996.15 42.49 o 1 1 0 3349.89 3357.01 57.27 o 2 1 0 65.38 72.00 5.32 o 3 1 0 1369.85 1348.21 20.79 o 4 1 0 686.15 671.28 14.69 o 5 1 0 65.14 81.37 11.05 o 6 1 0 205.85 192.16 22.59 o 7 1 0 779.89 758.34 24.57 o 8 1 0 185.93 182.67 20.27 o 9 1 0 51.84 34.61 20.20 o -9 2 0 77.12 86.96 23.92 o -8 2 0 25.63 28.10 11.64 o -7 2 0 16.18 3.85 8.24 o -6 2 0 649.22 682.08 17.21 o -5 2 0 1073.07 1112.28 21.24 o -4 2 0 174.68 183.57 10.87 o -3 2 0 64.09 51.18 5.32 o -2 2 0 14.58 21.34 2.98 o -1 2 0 20427.48 20231.82 299.72 o 0 2 0 220.33 233.83 5.78 o 1 2 0 31.89 28.97 2.89 o 2 2 0 4304.85 4261.76 49.74 o 3 2 0 1317.47 1277.85 18.35 o 4 2 0 787.02 829.73 15.18 o 5 2 0 729.86 736.83 17.55 o 6 2 0 515.75 533.47 16.06 o 7 2 0 815.99 874.26 43.60 o 8 2 0 3.01 0.00 8.32 o -9 3 0 68.72 64.28 21.85 o -8 3 0 47.74 45.81 12.32 o -7 3 0 24.99 12.34 10.79 o -6 3 0 63.59 77.81 10.89 o -5 3 0 0.80 0.00 4.10 o -4 3 0 109.04 119.41 9.07 o -3 3 0 1534.30 1619.39 24.77 o -2 3 0 3373.63 3657.65 43.98 o -1 3 0 1251.28 1228.46 49.85 o 0 3 0 35.07 28.05 5.60 o 1 3 0 317.28 386.86 9.67 o 2 3 0 133.74 132.66 5.54 o 3 3 0 8.74 10.43 3.16 o 4 3 0 0.43 2.15 3.65 o 5 3 0 2.85 5.97 5.30 o 6 3 0 1227.59 1183.21 25.48 o 7 3 0 70.07 69.76 11.13 o 8 3 0 23.06 27.37 10.09 o -8 4 0 97.36 66.55 13.68 o -7 4 0 531.98 504.86 36.21 o -6 4 0 233.42 242.64 12.03 o -5 4 0 209.23 216.41 12.75 o -4 4 0 142.13 130.24 9.47 o -3 4 0 747.22 745.29 18.23 o -2 4 0 3815.53 3876.57 47.42 o -1 4 0 282.82 288.29 9.24 o 0 4 0 2194.92 2308.64 33.99 o 1 4 0 2616.01 2582.08 30.22 o 2 4 0 13.67 26.49 4.00 o 3 4 0 349.36 346.21 11.04 o 4 4 0 667.57 644.33 19.37 o 5 4 0 507.33 548.46 16.39 o 6 4 0 731.01 808.42 21.31 o 7 4 0 17.30 19.12 9.03 o 8 4 0 46.26 48.41 12.05 o -8 5 0 125.69 107.36 17.03 o -7 5 0 208.17 232.39 41.51 o -6 5 0 42.89 26.88 8.87 o -5 5 0 1.35 1.32 5.55 o -4 5 0 299.18 333.17 13.87 o -3 5 0 1131.40 1109.02 40.07 o -2 5 0 273.99 301.67 33.12 o -1 5 0 17.85 13.24 3.69 o 0 5 0 896.25 864.27 20.36 o 1 5 0 2368.28 2424.49 51.45 o 2 5 0 0.72 2.91 5.12 o 3 5 0 259.75 262.76 15.35 o 4 5 0 212.04 234.78 14.01 o 5 5 0 891.61 850.23 25.00 o 6 5 0 65.27 74.64 12.78 o 7 5 0 11.51 16.53 11.99 o -7 6 0 119.21 144.91 25.06 o -6 6 0 21.65 21.94 12.72 o -5 6 0 122.69 144.82 15.18 o -4 6 0 537.18 603.82 29.40 o -3 6 0 479.67 459.13 21.10 o -2 6 0 49.82 62.46 8.52 o -1 6 0 691.42 718.38 19.91 o 0 6 0 1135.75 1065.88 38.24 o 1 6 0 261.99 281.57 42.72 o 2 6 0 115.37 135.63 11.49 o 3 6 0 482.61 460.85 17.80 o 4 6 0 609.59 611.87 25.98 o 5 6 0 31.26 25.05 8.59 o 6 6 0 85.85 120.16 15.22 o -6 7 0 3.58 6.81 11.48 o -5 7 0 63.19 61.02 20.90 o -4 7 0 406.06 362.96 27.69 o -3 7 0 5.98 6.92 6.74 o -2 7 0 4.65 1.07 4.43 o -1 7 0 239.12 207.75 17.13 o 0 7 0 191.11 186.16 17.33 o 1 7 0 6.20 0.00 4.77 o 2 7 0 25.04 20.36 8.22 o 3 7 0 129.91 132.17 12.98 o 4 7 0 911.31 887.69 33.39 o 5 7 0 87.64 60.22 13.77 o 6 7 0 53.00 55.66 10.19 o -5 8 0 51.54 69.52 23.57 o -4 8 0 35.68 20.53 13.57 o -3 8 0 38.26 61.31 20.54 o -2 8 0 267.65 328.33 51.52 o -1 8 0 248.24 197.08 35.68 o 0 8 0 2.09 0.00 9.05 o 1 8 0 261.85 229.25 20.23 o 2 8 0 183.47 200.80 27.43 o 3 8 0 191.47 157.89 18.79 o 4 8 0 0.40 3.74 10.82 o -4 9 0 34.08 5.37 16.77 o -3 9 0 34.80 58.86 15.63 o -2 9 0 312.13 251.32 27.52 o -1 9 0 179.06 159.60 45.08 o 0 9 0 6.32 0.00 15.03 o 1 9 0 82.62 56.42 14.72 o 2 9 0 46.88 39.42 13.65 o 3 9 0 99.60 121.45 28.15 o -3 -9 1 379.88 467.90 30.49 o -2 -9 1 139.42 102.49 23.23 o -1 -9 1 8.46 0.00 11.04 o 0 -9 1 26.75 30.77 13.04 o 1 -9 1 273.42 202.16 67.74 o 2 -9 1 194.13 137.79 21.31 o 3 -9 1 12.01 14.34 12.51 o 4 -9 1 137.59 92.88 50.40 o -5 -8 1 2.95 2.76 11.28 o -4 -8 1 228.82 160.14 18.82 o -3 -8 1 84.32 38.43 19.55 o -2 -8 1 532.79 556.44 35.63 o -1 -8 1 168.97 178.80 18.54 o 0 -8 1 37.12 54.44 12.90 o 1 -8 1 403.21 475.94 46.14 o 2 -8 1 249.15 225.57 61.32 o 3 -8 1 147.37 104.25 33.13 o 4 -8 1 219.72 175.38 29.06 o 5 -8 1 208.64 146.57 28.30 o -6 -7 1 15.13 17.11 19.22 o -5 -7 1 74.26 36.43 12.15 o -4 -7 1 637.67 601.15 27.57 o -3 -7 1 82.92 93.63 21.97 o -2 -7 1 1.91 0.00 8.37 o -1 -7 1 7.67 13.47 9.10 o 0 -7 1 25.34 22.94 10.15 o 1 -7 1 56.96 61.49 18.22 o 2 -7 1 93.63 87.73 32.91 o 3 -7 1 434.43 441.27 35.57 o 4 -7 1 328.61 305.22 31.44 o 5 -7 1 157.46 187.38 28.05 o 6 -7 1 6.98 7.71 9.01 o -7 -6 1 106.05 60.01 22.93 o -6 -6 1 1.02 0.00 8.07 o -5 -6 1 798.17 826.53 25.85 o -4 -6 1 189.88 177.46 13.45 o -3 -6 1 715.74 727.17 45.65 o -2 -6 1 37.83 26.48 7.31 o -1 -6 1 657.58 658.05 23.30 o 0 -6 1 906.64 948.71 23.22 o 1 -6 1 16.93 19.58 4.61 o 2 -6 1 12.27 21.80 8.01 o 3 -6 1 1241.49 1223.50 34.87 o 4 -6 1 325.34 356.08 29.23 o 5 -6 1 95.83 128.05 14.84 o 6 -6 1 12.83 1.16 10.87 o 7 -6 1 60.75 59.55 18.41 o -7 -5 1 6.13 6.01 8.79 o -6 -5 1 77.88 92.61 10.06 o -5 -5 1 533.07 482.24 15.89 o -4 -5 1 46.19 61.88 7.57 o -3 -5 1 18.59 18.92 5.18 o -2 -5 1 560.71 587.01 12.60 o -1 -5 1 102.38 105.75 6.94 o 0 -5 1 175.58 182.62 6.33 o 1 -5 1 129.45 145.53 7.28 o 2 -5 1 1195.12 1181.33 23.70 o 3 -5 1 236.89 255.48 24.31 o 4 -5 1 14.13 6.00 5.36 o 5 -5 1 73.08 75.82 11.30 o 6 -5 1 226.00 236.77 26.62 o 7 -5 1 244.15 229.05 20.13 o 8 -5 1 5.72 0.00 9.51 o -8 -4 1 31.62 29.31 12.81 o -7 -4 1 167.65 182.19 15.73 o -6 -4 1 1335.27 1422.92 29.21 o -5 -4 1 117.58 130.64 10.75 o -4 -4 1 609.36 604.91 15.78 o -3 -4 1 86.03 90.49 6.06 o -2 -4 1 1328.77 1209.29 20.37 o -1 -4 1 1578.78 1590.61 24.06 o 0 -4 1 135.53 125.57 4.56 o 1 -4 1 1922.35 1927.26 26.52 o 2 -4 1 10629.71 10679.53 116.36 o 3 -4 1 968.14 1031.54 22.09 o 4 -4 1 65.65 65.17 22.73 o 5 -4 1 489.37 484.15 17.11 o 6 -4 1 149.34 191.98 17.37 o 7 -4 1 105.61 125.75 28.17 o 8 -4 1 1.03 0.00 9.04 o -8 -3 1 0.43 0.00 9.55 o -7 -3 1 210.57 232.52 27.88 o -6 -3 1 696.28 669.82 29.37 o -5 -3 1 173.52 216.88 16.61 o -4 -3 1 8.40 8.97 3.71 o -3 -3 1 1216.70 1177.25 18.44 o -2 -3 1 17.43 7.45 3.63 o -1 -3 1 1604.52 1592.55 22.35 o 0 -3 1 243.37 279.43 6.30 o 1 -3 1 6644.26 6884.82 75.31 o 2 -3 1 5292.19 5628.07 74.18 o 3 -3 1 498.60 486.11 16.73 o 4 -3 1 91.64 90.32 6.38 o 5 -3 1 1116.24 1114.40 23.57 o 6 -3 1 80.08 92.19 16.87 o 7 -3 1 41.94 40.61 11.10 o 8 -3 1 0.33 6.29 9.54 o -9 -2 1 5.62 0.00 15.14 o -8 -2 1 122.44 135.25 47.54 o -7 -2 1 376.10 367.70 40.51 o -6 -2 1 10.68 20.56 5.88 o -5 -2 1 60.82 85.02 7.51 o -4 -2 1 930.21 889.91 15.71 o -3 -2 1 2184.17 1999.83 25.06 o -2 -2 1 229.60 187.88 6.41 o -1 -2 1 2957.75 3016.20 50.30 o 0 -2 1 241.36 282.67 8.61 o 1 -2 1 8481.25 8693.43 131.30 o 2 -2 1 3056.07 2957.81 41.52 o 3 -2 1 157.30 161.21 6.45 o 4 -2 1 2364.37 2403.20 33.44 o 5 -2 1 929.31 968.15 33.98 o 6 -2 1 448.76 500.82 23.79 o 7 -2 1 0.27 2.65 8.30 o 8 -2 1 336.00 352.32 76.71 o 9 -2 1 326.30 286.80 36.60 o -9 -1 1 38.48 37.63 20.13 o -8 -1 1 244.26 282.49 74.92 o -7 -1 1 118.82 151.99 16.93 o -6 -1 1 477.07 490.34 15.11 o -5 -1 1 6.21 7.13 4.26 o -4 -1 1 680.59 610.92 13.78 o -3 -1 1 66.48 88.35 7.85 o -2 -1 1 27.97 23.00 2.97 o -1 -1 1 216.67 235.71 7.03 o 0 -1 1 4663.74 4695.28 72.27 o 1 -1 1 1628.37 1728.92 28.93 o 2 -1 1 887.88 866.53 13.17 o 3 -1 1 767.95 818.79 14.07 o 4 -1 1 1786.25 1778.91 26.31 o 5 -1 1 20.98 23.05 4.43 o 6 -1 1 0.20 10.36 8.33 o 7 -1 1 63.56 71.41 22.45 o 8 -1 1 185.08 199.51 20.74 o 9 -1 1 81.37 39.15 19.06 o -9 0 1 271.26 318.74 42.13 o -8 0 1 220.46 215.01 20.48 o -7 0 1 120.39 127.90 15.54 o -6 0 1 550.55 541.19 19.96 o -5 0 1 588.75 552.47 16.37 o -4 0 1 810.99 775.35 15.62 o -3 0 1 1686.99 1702.98 28.12 o -2 0 1 87.80 67.40 4.98 o -1 0 1 9060.85 9121.29 108.11 o 1 0 1 90.75 60.22 5.92 o 2 0 1 5142.02 5046.07 59.08 o 3 0 1 1499.66 1388.38 20.89 o 4 0 1 73.56 86.39 6.07 o 5 0 1 179.62 167.88 13.78 o 6 0 1 1.47 2.62 9.64 o 7 0 1 537.14 587.15 31.69 o 8 0 1 364.85 337.77 25.20 o 9 0 1 2.78 0.00 14.54 o -9 1 1 147.25 158.30 20.18 o -8 1 1 27.47 9.12 9.17 o -7 1 1 0.76 0.00 7.11 o -6 1 1 1542.79 1550.23 33.48 o -5 1 1 770.11 719.79 19.27 o -4 1 1 286.01 288.60 8.21 o -3 1 1 645.50 722.74 13.61 o -2 1 1 283.57 344.04 7.89 o -1 1 1 11631.47 11718.25 122.10 o 0 1 1 2428.13 2509.59 24.85 o 1 1 1 213.42 205.35 5.14 o 2 1 1 1848.07 1856.71 24.46 o 3 1 1 5861.00 5971.53 80.97 o 4 1 1 55.53 75.51 6.07 o 5 1 1 225.37 228.04 12.13 o 6 1 1 850.19 811.36 23.90 o 7 1 1 518.67 475.26 57.29 o 8 1 1 272.92 258.04 22.85 o 9 1 1 2.36 2.71 9.01 o -9 2 1 143.40 97.19 24.17 o -8 2 1 0.02 0.00 8.20 o -7 2 1 139.59 172.53 17.41 o -6 2 1 1216.03 1138.46 27.31 o -5 2 1 861.03 857.99 21.67 o -4 2 1 1171.84 1189.57 20.82 o -3 2 1 873.99 879.94 16.15 o -2 2 1 4797.88 4614.94 47.10 o -1 2 1 2.99 2.43 1.72 o 0 2 1 1250.63 1248.83 17.46 o 1 2 1 9243.50 8798.67 83.96 o 2 2 1 5537.24 5410.16 61.55 o 3 2 1 242.65 199.78 6.86 o 4 2 1 1198.73 1198.54 21.68 o 5 2 1 39.24 60.28 6.91 o 6 2 1 678.31 675.01 27.81 o 7 2 1 28.81 24.57 8.86 o 8 2 1 4.46 0.72 8.50 o -9 3 1 52.99 58.39 22.60 o -8 3 1 21.58 24.44 11.01 o -7 3 1 321.36 355.72 23.10 o -6 3 1 126.73 138.28 11.27 o -5 3 1 661.14 624.28 16.07 o -4 3 1 77.49 89.73 6.81 o -3 3 1 323.27 326.97 10.98 o -2 3 1 9163.96 9543.02 111.72 o -1 3 1 205.74 202.03 6.43 o 0 3 1 613.59 643.72 12.52 o 1 3 1 1459.93 1395.75 20.76 o 2 3 1 3979.38 4271.55 51.57 o 3 3 1 698.17 672.26 18.08 o 4 3 1 75.44 96.83 7.59 o 5 3 1 1511.63 1575.90 28.64 o 6 3 1 751.87 729.70 23.34 o 7 3 1 81.84 94.90 12.61 o 8 3 1 91.16 97.38 13.91 o -8 4 1 97.93 105.88 15.96 o -7 4 1 92.69 92.44 17.51 o -6 4 1 7.38 6.26 5.14 o -5 4 1 47.71 54.22 6.94 o -4 4 1 5.17 2.82 3.99 o -3 4 1 268.72 283.30 11.01 o -2 4 1 69.20 78.61 6.90 o -1 4 1 344.74 365.53 11.82 o 0 4 1 1144.12 1080.15 23.11 o 1 4 1 342.03 337.38 9.79 o 2 4 1 239.67 238.76 11.96 o 3 4 1 778.12 768.54 17.38 o 4 4 1 2.58 7.30 5.05 o 5 4 1 950.43 958.05 22.88 o 6 4 1 163.25 159.24 13.84 o 7 4 1 12.86 0.00 8.19 o 8 4 1 74.98 80.60 10.46 o -8 5 1 365.31 382.98 22.62 o -7 5 1 39.27 29.46 14.38 o -6 5 1 8.49 13.70 8.26 o -5 5 1 65.92 85.83 12.46 o -4 5 1 27.49 33.04 8.89 o -3 5 1 746.91 757.82 26.00 o -2 5 1 248.10 253.54 11.49 o -1 5 1 517.59 524.79 14.77 o 0 5 1 3729.61 3686.22 63.89 o 1 5 1 980.46 1047.52 23.93 o 2 5 1 3.08 0.74 5.38 o 3 5 1 408.39 433.14 16.25 o 4 5 1 328.59 356.92 16.09 o 5 5 1 54.50 63.08 10.10 o 6 5 1 0.41 0.00 13.18 o 7 5 1 63.90 52.08 20.93 o -7 6 1 12.82 17.52 13.53 o -6 6 1 135.19 127.91 15.48 o -5 6 1 291.64 265.98 19.23 o -4 6 1 5.70 20.92 8.49 o -3 6 1 421.89 396.04 20.73 o -2 6 1 6.31 4.85 5.50 o -1 6 1 131.25 142.14 8.95 o 0 6 1 369.24 388.21 14.98 o 1 6 1 1.24 0.24 5.78 o 2 6 1 206.60 262.71 20.83 o 3 6 1 76.07 78.92 15.63 o 4 6 1 258.64 248.95 15.68 o 5 6 1 8.08 8.80 7.92 o 6 6 1 23.86 21.33 25.70 o -6 7 1 88.52 65.51 13.11 o -5 7 1 279.69 300.80 21.67 o -4 7 1 265.08 304.72 20.67 o -3 7 1 148.43 133.28 16.99 o -2 7 1 484.91 481.64 16.09 o -1 7 1 631.89 638.90 29.50 o 0 7 1 2.83 3.76 6.24 o 1 7 1 110.50 118.07 11.90 o 2 7 1 475.34 474.90 20.75 o 3 7 1 563.73 544.79 21.11 o 4 7 1 101.18 99.51 12.88 o 5 7 1 20.99 21.21 10.33 o -5 8 1 8.51 0.00 16.29 o -4 8 1 90.14 66.15 14.07 o -3 8 1 91.29 94.93 31.81 o -2 8 1 319.54 365.87 27.28 o -1 8 1 204.12 161.28 35.00 o 0 8 1 40.36 9.83 11.86 o 1 8 1 66.73 78.47 24.89 o 2 8 1 3.07 0.00 10.18 o 3 8 1 9.79 14.37 11.35 o 4 8 1 6.61 0.00 11.29 o -3 9 1 70.32 79.39 21.25 o -2 9 1 221.87 187.58 22.13 o -1 9 1 24.22 6.13 11.54 o 0 9 1 53.14 22.15 12.45 o 1 9 1 196.96 227.81 23.56 o 2 9 1 108.82 96.85 16.80 o -3 -9 2 24.15 15.67 12.65 o 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