#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/66/2016680.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_2016680_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 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 93.786 _cell_angle_gamma 90.000 _cell_length_a 4.1377 _cell_length_b 12.5407 _cell_length_c 13.5301 _exptl_crystal_F_000 442.00 _reflns_d_resolution_high 0.8011 _[local]_cod_data_source_file hj3079IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' dk32 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 163.08 _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 0 119.79 103.63 6.10 o 2 0 0 5987.87 5789.26 95.81 o 3 0 0 2756.93 2618.67 62.99 o 4 0 0 760.63 740.86 27.21 o 5 0 0 629.22 608.80 43.56 o 1 1 0 35.45 42.39 4.11 o 2 1 0 1702.55 1689.51 33.21 o 3 1 0 551.09 549.84 17.65 o 4 1 0 0.52 -12.36 13.16 o 5 1 0 0.26 -39.92 39.92 o 0 2 0 7906.07 8294.89 159.30 o 1 2 0 5010.47 5304.33 73.94 o 2 2 0 2057.42 1922.48 31.75 o 3 2 0 1618.70 1525.06 29.66 o 4 2 0 47.75 64.36 18.30 o 5 2 0 210.58 169.07 50.23 o 1 3 0 3535.03 3488.44 50.31 o 2 3 0 3048.54 2753.60 54.41 o 3 3 0 1458.34 1455.65 25.82 o 4 3 0 270.50 273.65 21.34 o 5 3 0 44.61 43.40 19.52 o 0 4 0 297.33 357.14 13.46 o 1 4 0 2918.83 2837.32 42.31 o 2 4 0 367.10 382.32 29.89 o 3 4 0 29.14 20.73 9.58 o 4 4 0 484.45 500.05 36.51 o 1 5 0 1036.57 1091.93 20.31 o 2 5 0 1089.89 1060.90 22.07 o 3 5 0 638.67 637.91 22.19 o 4 5 0 28.39 38.49 17.35 o 0 6 0 1509.72 1513.46 37.38 o 1 6 0 12565.57 12505.52 172.87 o 2 6 0 520.80 496.59 29.83 o 3 6 0 156.17 148.63 13.64 o 4 6 0 1544.29 1565.54 43.16 o 1 7 0 439.28 442.77 23.59 o 2 7 0 13.44 9.34 10.05 o 3 7 0 153.43 161.65 21.78 o 4 7 0 0.57 28.26 23.92 o 0 8 0 7.83 4.28 10.14 o 1 8 0 4860.62 4771.16 86.96 o 2 8 0 864.83 757.44 71.61 o 3 8 0 40.81 45.95 20.42 o 4 8 0 580.00 623.02 39.25 o 1 9 0 393.52 403.29 21.49 o 2 9 0 1852.95 1776.78 44.02 o 3 9 0 420.45 437.67 33.34 o 4 9 0 51.20 115.10 43.08 o 0 10 0 2237.74 2312.92 59.04 o 1 10 0 6.63 9.97 14.07 o 2 10 0 241.65 272.74 25.41 o 3 10 0 209.48 230.90 28.51 o 1 11 0 304.65 324.67 26.59 o 2 11 0 409.68 421.11 27.22 o 3 11 0 247.34 298.69 40.95 o 0 12 0 4515.24 4400.11 162.63 o 1 12 0 467.41 454.15 40.19 o 2 12 0 289.97 359.65 32.12 o 3 12 0 423.17 442.60 92.71 o 1 13 0 5.32 43.33 33.85 o 2 13 0 34.67 36.93 37.52 o 0 14 0 1988.04 2079.64 110.91 o 1 14 0 1.75 4.33 38.63 o 2 14 0 419.61 406.80 30.76 o 1 15 0 145.01 271.14 71.62 o -5 1 1 96.53 93.44 23.47 o -4 1 1 222.85 244.01 17.86 o -3 1 1 3652.81 3557.07 56.95 o -2 1 1 68.25 78.25 5.51 o -1 1 1 4724.01 4595.20 57.48 o 0 1 1 10202.95 11079.48 189.66 o 1 1 1 228.98 221.97 6.57 o 2 1 1 10717.62 10202.67 141.01 o 3 1 1 263.75 241.88 12.12 o 4 1 1 10.00 8.23 45.95 o 5 1 1 376.88 473.91 54.69 o -5 2 1 278.24 268.92 27.43 o -4 2 1 122.76 128.42 13.40 o -3 2 1 486.48 498.95 14.67 o -2 2 1 3161.41 2974.20 46.41 o -1 2 1 18090.96 18259.38 250.37 o 0 2 1 3127.05 3377.62 78.78 o 1 2 1 170.10 200.48 6.80 o 2 2 1 4005.25 3862.59 51.43 o 3 2 1 2079.79 2003.80 31.94 o 4 2 1 670.42 662.81 26.15 o 5 2 1 17.38 18.27 44.17 o -5 3 1 61.23 59.26 21.44 o -4 3 1 134.29 113.64 17.55 o -3 3 1 571.25 544.22 15.23 o -2 3 1 1108.11 1063.04 18.47 o -1 3 1 2788.32 2815.21 37.38 o 0 3 1 980.92 970.28 16.12 o 1 3 1 311.21 293.50 9.17 o 2 3 1 6.59 14.48 5.66 o 3 3 1 74.15 90.56 10.11 o 4 3 1 18.89 12.34 25.32 o 5 3 1 31.51 30.52 20.32 o -4 4 1 137.68 157.51 19.38 o -3 4 1 217.30 237.26 13.80 o -2 4 1 5521.60 5517.23 71.89 o -1 4 1 8634.64 8802.10 145.54 o 0 4 1 4074.31 4066.65 58.31 o 1 4 1 26.42 40.08 4.82 o 2 4 1 2641.96 2646.18 37.79 o 3 4 1 2664.03 2554.42 39.02 o 4 4 1 550.93 542.76 41.89 o -4 5 1 677.82 694.24 29.32 o -3 5 1 436.49 412.06 17.77 o -2 5 1 2378.45 2197.36 33.00 o -1 5 1 698.75 593.37 13.66 o 0 5 1 121.06 145.05 6.82 o 1 5 1 11609.57 11532.07 159.10 o 2 5 1 368.87 353.24 12.37 o 3 5 1 1259.28 1238.70 33.12 o 4 5 1 197.34 264.20 22.59 o -4 6 1 0.92 42.63 18.26 o -3 6 1 2.09 -1.01 10.65 o -2 6 1 177.18 200.84 12.37 o -1 6 1 15.00 39.56 10.30 o 0 6 1 431.72 451.49 12.66 o 1 6 1 1.45 14.03 3.97 o 2 6 1 0.39 -1.15 6.96 o 3 6 1 25.21 43.70 17.44 o 4 6 1 7.46 16.28 21.36 o -4 7 1 1028.98 1090.87 45.72 o -3 7 1 168.05 170.91 17.40 o -2 7 1 3527.45 3503.56 66.77 o -1 7 1 1946.52 1969.90 33.57 o 0 7 1 48.27 49.68 7.07 o 1 7 1 11919.52 11459.06 160.07 o 2 7 1 192.34 213.14 18.25 o 3 7 1 1451.97 1484.50 47.45 o 4 7 1 225.31 304.47 30.42 o -4 8 1 125.17 104.23 26.32 o -3 8 1 91.39 92.30 17.35 o -2 8 1 2081.93 2089.11 46.68 o -1 8 1 2617.53 2558.00 52.79 o 0 8 1 889.71 850.54 20.01 o 1 8 1 23.13 46.75 8.56 o 2 8 1 1649.41 1655.90 42.15 o 3 8 1 1073.65 1038.26 41.68 o 4 8 1 148.24 183.00 30.66 o -4 9 1 92.23 89.28 42.49 o -3 9 1 0.23 -20.17 20.17 o -2 9 1 529.31 532.41 25.92 o -1 9 1 1955.21 1951.17 45.49 o 0 9 1 810.46 819.34 21.02 o 1 9 1 2697.63 2692.53 56.61 o 2 9 1 7.81 3.77 19.86 o 3 9 1 228.68 238.45 27.75 o 4 9 1 62.68 71.38 45.59 o -3 10 1 113.36 129.53 31.86 o -2 10 1 1364.54 1349.56 39.48 o -1 10 1 2146.82 2068.23 55.76 o 0 10 1 3005.27 2966.98 61.10 o 1 10 1 776.36 738.92 28.75 o 2 10 1 267.44 257.45 25.89 o 3 10 1 965.73 955.91 44.12 o -3 11 1 818.88 973.90 49.16 o -2 11 1 3.24 -18.82 18.82 o -1 11 1 99.88 119.44 18.60 o 0 11 1 217.72 257.24 32.79 o 1 11 1 112.82 108.90 17.27 o 2 11 1 891.80 906.58 40.94 o 3 11 1 36.28 15.13 24.79 o -3 12 1 15.32 0.32 35.04 o -2 12 1 51.64 58.42 22.20 o -1 12 1 228.37 219.13 22.43 o 0 12 1 57.94 91.75 31.61 o 1 12 1 374.29 410.02 62.24 o 2 12 1 134.65 139.13 26.99 o 3 12 1 23.19 29.03 28.26 o -2 13 1 4.81 13.23 23.09 o -1 13 1 489.05 467.08 96.18 o 0 13 1 1641.81 1572.97 63.29 o 1 13 1 28.46 63.91 34.98 o 2 13 1 911.11 986.08 46.55 o -2 14 1 317.48 302.76 42.38 o -1 14 1 366.85 375.08 46.49 o 0 14 1 142.79 223.16 40.51 o 1 14 1 6.45 77.93 38.70 o 2 14 1 238.74 231.13 28.92 o -1 15 1 243.15 314.93 73.25 o 0 15 1 556.50 559.03 67.47 o 1 15 1 68.96 66.95 22.19 o -5 0 2 10.51 10.20 17.41 o -4 0 2 134.52 135.49 31.89 o -3 0 2 4718.55 4626.28 99.12 o -2 0 2 3385.18 3294.78 69.70 o -1 0 2 10483.61 10368.81 199.18 o 0 0 2 9966.39 11168.73 348.80 o 1 0 2 8410.11 9087.48 144.34 o 2 0 2 9450.27 8837.78 143.06 o 3 0 2 740.31 696.75 21.03 o 4 0 2 424.71 495.81 43.05 o 5 0 2 309.48 300.41 28.81 o -5 1 2 52.27 50.23 19.41 o -4 1 2 212.54 198.63 14.58 o -3 1 2 352.75 355.99 13.14 o -2 1 2 119.99 115.32 6.40 o -1 1 2 3483.73 3495.11 49.50 o 0 1 2 230.53 273.77 5.18 o 1 1 2 15961.58 16290.73 220.05 o 2 1 2 250.26 249.85 16.64 o 3 1 2 71.44 71.74 7.85 o 4 1 2 218.38 254.35 24.77 o 5 1 2 69.46 21.39 40.70 o -5 2 2 4.98 4.83 16.10 o -4 2 2 7.46 29.49 13.31 o -3 2 2 3479.94 3374.69 55.16 o -2 2 2 93.78 106.45 6.33 o -1 2 2 5175.92 4900.17 61.80 o 0 2 2 6322.51 6802.45 87.87 o 1 2 2 139.87 131.92 6.13 o 2 2 2 10596.31 10208.53 164.43 o 3 2 2 3.12 -2.35 7.35 o 4 2 2 181.41 188.38 22.10 o 5 2 2 30.38 -13.59 41.42 o -5 3 2 318.46 367.81 64.11 o -4 3 2 810.38 829.37 26.11 o -3 3 2 382.81 394.48 16.51 o -2 3 2 34.69 58.63 7.16 o -1 3 2 8175.25 7842.79 117.59 o 0 3 2 13627.61 14745.28 682.80 o 1 3 2 6857.74 6897.60 95.80 o 2 3 2 617.26 628.71 13.51 o 3 3 2 368.53 380.41 17.74 o 4 3 2 1130.11 1091.55 79.07 o -4 4 2 65.14 45.59 14.48 o -3 4 2 20.72 9.27 9.80 o -2 4 2 2497.41 2372.40 34.36 o -1 4 2 763.37 789.83 17.25 o 0 4 2 1058.79 936.76 38.26 o 1 4 2 4161.86 4146.18 60.19 o 2 4 2 2.31 -2.88 5.94 o 3 4 2 402.74 425.25 16.68 o 4 4 2 110.53 105.59 26.25 o -4 5 2 179.47 205.62 20.90 o -3 5 2 286.19 326.26 19.31 o -2 5 2 435.52 436.64 15.67 o -1 5 2 164.86 139.64 9.11 o 0 5 2 7825.61 7610.42 106.45 o 1 5 2 632.10 639.70 15.26 o 2 5 2 226.74 257.34 10.83 o 3 5 2 159.97 184.14 19.40 o 4 5 2 260.25 253.49 39.58 o -4 6 2 425.49 444.24 38.96 o -3 6 2 445.49 447.17 19.11 o -2 6 2 7880.03 7740.96 114.43 o -1 6 2 72.86 75.12 4.99 o 0 6 2 414.60 374.81 15.68 o 1 6 2 7943.31 7734.87 109.99 o 2 6 2 1107.25 1107.46 23.19 o 3 6 2 1730.64 1785.55 52.46 o 4 6 2 124.82 119.45 38.59 o -4 7 2 16.61 43.92 20.05 o -3 7 2 84.46 86.95 14.69 o -2 7 2 0.31 13.95 11.88 o -1 7 2 131.21 105.49 16.01 o 0 7 2 1006.45 1009.77 21.05 o 1 7 2 625.38 643.69 20.79 o 2 7 2 8.05 9.42 10.95 o 3 7 2 25.52 61.61 18.45 o 4 7 2 158.65 159.67 42.54 o -4 8 2 201.18 232.49 31.74 o -3 8 2 60.79 73.30 18.16 o -2 8 2 2130.72 2055.72 46.78 o -1 8 2 0.88 -9.21 11.16 o 0 8 2 689.84 639.06 17.46 o 1 8 2 4217.14 4077.81 71.65 o 2 8 2 28.99 23.02 16.32 o 3 8 2 1112.49 1170.87 43.89 o 4 8 2 37.95 16.08 32.23 o -4 9 2 427.59 426.40 56.96 o -3 9 2 208.50 171.67 21.28 o -2 9 2 76.51 56.72 16.35 o -1 9 2 1133.40 1111.19 32.51 o 0 9 2 4307.23 4132.73 64.81 o 1 9 2 1250.47 1218.58 55.25 o 2 9 2 670.40 728.62 59.75 o 3 9 2 543.35 524.93 34.59 o 4 9 2 187.60 176.28 45.80 o -3 10 2 416.89 416.88 34.38 o -2 10 2 37.97 52.60 17.54 o -1 10 2 1044.88 1075.41 41.32 o 0 10 2 1271.90 1253.75 35.11 o 1 10 2 3.73 -13.32 13.32 o 2 10 2 786.77 798.59 43.57 o 3 10 2 10.51 12.35 24.16 o -3 11 2 40.69 50.41 27.09 o -2 11 2 14.10 -1.62 18.92 o -1 11 2 645.70 626.01 45.15 o 0 11 2 951.49 883.89 39.67 o 1 11 2 619.54 594.08 28.37 o 2 11 2 40.95 31.01 20.93 o 3 11 2 66.52 59.73 28.03 o -3 12 2 943.35 980.67 62.09 o -2 12 2 221.59 209.51 25.28 o -1 12 2 1228.77 1283.30 82.33 o 0 12 2 809.32 815.19 45.53 o 1 12 2 317.30 301.09 37.54 o 2 12 2 1646.18 1706.91 67.06 o 3 12 2 41.18 113.10 38.16 o -2 13 2 0.14 -11.36 23.33 o -1 13 2 0.93 40.05 35.10 o 0 13 2 99.61 120.87 34.83 o 1 13 2 0.70 4.62 50.63 o 2 13 2 142.95 168.72 53.06 o -2 14 2 50.64 40.32 29.68 o -1 14 2 517.25 575.59 51.00 o 0 14 2 439.66 466.65 46.21 o 1 14 2 28.04 74.53 54.77 o 2 14 2 1093.26 1057.85 64.20 o -1 15 2 137.78 180.53 44.37 o 0 15 2 576.03 539.39 51.62 o 1 15 2 382.19 368.45 45.69 o -5 1 3 56.05 86.55 29.80 o -4 1 3 622.11 635.08 20.00 o -3 1 3 1249.68 1214.62 22.98 o -2 1 3 506.42 467.58 12.81 o -1 1 3 18075.57 17527.70 236.63 o 1 1 3 2558.65 2531.09 43.39 o 2 1 3 5079.52 4834.05 57.29 o 3 1 3 1132.22 1154.92 27.90 o 4 1 3 1123.45 1211.16 43.07 o 5 1 3 3.58 -21.76 39.36 o -5 2 3 139.26 111.90 27.32 o -4 2 3 545.59 561.56 21.74 o -3 2 3 2054.75 2022.67 32.58 o -2 2 3 559.19 536.37 12.53 o -1 2 3 362.36 359.20 8.09 o 0 2 3 3620.66 4187.72 53.06 o 1 2 3 10934.30 10677.03 167.21 o 2 2 3 36.77 37.45 4.95 o 3 2 3 357.84 345.78 14.85 o 4 2 3 399.52 490.23 30.12 o -5 3 3 0.59 27.85 20.84 o -4 3 3 26.15 77.79 25.33 o -3 3 3 73.01 85.20 11.68 o -2 3 3 927.03 906.67 16.98 o -1 3 3 1469.72 1387.98 20.52 o 0 3 3 1937.45 2048.75 30.93 o 1 3 3 1461.16 1399.22 26.82 o 2 3 3 1301.63 1264.87 26.55 o 3 3 3 798.53 779.01 29.74 o 4 3 3 279.45 300.42 26.28 o -4 4 3 981.30 921.53 27.80 o -3 4 3 1471.25 1388.97 31.29 o -2 4 3 1129.27 1071.39 19.00 o -1 4 3 1255.95 1384.79 26.58 o 0 4 3 4123.49 4136.62 86.24 o 1 4 3 3318.73 3282.01 52.57 o 2 4 3 3148.62 3109.81 48.05 o 3 4 3 67.95 102.53 16.66 o 4 4 3 115.21 152.27 41.77 o -4 5 3 16.95 5.94 14.89 o -3 5 3 1.91 -1.11 10.77 o -2 5 3 6451.25 6201.09 93.01 o -1 5 3 1137.36 1193.07 23.95 o 0 5 3 15020.94 15182.82 295.02 o 1 5 3 1950.35 1875.13 31.64 o 2 5 3 99.04 121.03 11.52 o 3 5 3 2894.10 2920.02 69.90 o 4 5 3 434.40 419.81 40.94 o -4 6 3 3.44 2.75 15.91 o -3 6 3 72.60 63.75 13.11 o -2 6 3 39.85 62.63 10.02 o -1 6 3 236.67 277.34 14.47 o 0 6 3 680.37 700.65 16.29 o 1 6 3 2.89 1.94 9.11 o 2 6 3 231.73 233.69 14.36 o 3 6 3 2.02 30.10 17.26 o 4 6 3 20.61 19.57 19.90 o -4 7 3 39.81 33.79 19.47 o -3 7 3 1.69 -2.37 12.56 o -2 7 3 5047.29 4848.44 77.10 o -1 7 3 2617.54 2751.73 54.75 o 0 7 3 5995.52 5729.10 83.89 o 1 7 3 566.57 494.01 16.29 o 2 7 3 67.24 61.71 11.97 o 3 7 3 3568.30 3679.35 89.96 o 4 7 3 227.85 219.76 40.81 o -4 8 3 329.77 461.31 31.13 o -3 8 3 908.89 890.79 31.49 o -2 8 3 73.90 66.55 14.55 o -1 8 3 43.63 34.82 12.12 o 0 8 3 1810.27 1790.60 32.82 o 1 8 3 1288.27 1235.19 29.80 o 2 8 3 692.84 727.89 32.29 o 3 8 3 108.55 106.94 23.44 o 4 8 3 33.13 -19.55 38.51 o -4 9 3 19.74 19.07 22.99 o -3 9 3 5.85 2.94 19.20 o -2 9 3 1114.59 1021.10 39.48 o -1 9 3 210.40 287.47 19.74 o 0 9 3 1106.70 1096.92 31.72 o 1 9 3 176.60 201.36 13.26 o 2 9 3 1.02 10.29 18.27 o 3 9 3 238.74 313.76 31.28 o 4 9 3 8.68 -9.21 40.59 o -3 10 3 366.87 390.68 27.74 o -2 10 3 562.16 520.55 29.41 o -1 10 3 149.18 164.52 18.34 o 0 10 3 2078.26 1953.64 46.74 o 1 10 3 1190.17 1186.11 35.66 o 2 10 3 522.37 573.37 33.86 o 3 10 3 18.46 2.74 24.66 o -3 11 3 176.23 218.55 27.45 o -2 11 3 21.71 -9.51 19.42 o -1 11 3 2285.61 2285.26 54.44 o 0 11 3 45.74 38.29 16.23 o 1 11 3 1498.42 1586.24 83.43 o 2 11 3 1919.36 1994.97 85.00 o 3 11 3 23.39 -0.13 26.15 o -3 12 3 71.88 69.62 23.58 o -2 12 3 2.60 15.09 21.96 o -1 12 3 3.92 -1.49 18.68 o 0 12 3 1.73 19.84 27.11 o 1 12 3 286.87 264.86 52.96 o 2 12 3 66.95 91.44 25.68 o 3 12 3 10.86 47.05 36.16 o -2 13 3 44.36 45.36 24.95 o -1 13 3 2164.98 2170.18 94.84 o 0 13 3 39.27 91.47 33.09 o 1 13 3 130.86 167.52 53.06 o 2 13 3 507.54 503.66 72.34 o -2 14 3 2.10 31.84 38.22 o -1 14 3 0.33 7.19 34.86 o 0 14 3 295.02 323.69 44.88 o 1 14 3 113.82 129.87 62.17 o 2 14 3 50.67 49.19 18.80 o -1 15 3 238.38 310.13 59.37 o 0 15 3 38.50 70.10 52.61 o 1 15 3 67.44 66.66 21.66 o -5 0 4 288.15 311.28 40.74 o -4 0 4 1350.18 1309.78 51.66 o -3 0 4 39.66 43.80 12.69 o -2 0 4 229.68 246.57 14.64 o -1 0 4 26595.89 26521.72 504.65 o 0 0 4 5454.27 6064.09 119.27 o 1 0 4 7496.34 7147.65 248.65 o 2 0 4 71.99 77.46 9.55 o 3 0 4 152.57 147.15 25.56 o 4 0 4 1323.51 1475.73 68.15 o -5 1 4 63.94 55.88 20.24 o -4 1 4 72.35 105.89 14.67 o -3 1 4 860.05 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