#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018606.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_2018606_Fobs loop_ _publ_author_name 'Domasevitch, Konstantin V.' 'Rusanova, Julia A.' 'Gural'skiy, Ilya A.' 'Solntsev, Pavlo V.' _publ_section_title ; Cadmium(II) chloride, bromide and iodide complexes with 4,4'-bipyridazine: when are diazine and halide bridges (in)compatible? ; _journal_coeditor_code EG3098 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m295 _journal_page_last m299 _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 115.855 _cell_angle_gamma 90.000 _cell_length_a 8.0106 _cell_length_b 14.3621 _cell_length_c 7.6850 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.7555 _cod_data_source_file eg3098IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' ip75 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.36 _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 2 0 0 19994.87 19358.58 337.25 o 3 0 0 121999.31 119117.01 273.16 o 4 0 0 118044.04 115074.88 274.14 o 5 0 0 8361.26 8441.04 396.92 o 6 0 0 7994.89 7946.14 183.91 o 7 0 0 25723.57 24879.28 1129.61 o 8 0 0 6658.81 6834.42 291.89 o 9 0 0 57.15 48.04 43.52 o 1 1 0 14128.20 14923.61 158.82 o 2 1 0 382.55 398.52 17.23 o 3 1 0 600.64 602.05 20.07 o 4 1 0 24513.18 24213.63 429.28 o 5 1 0 15462.30 15418.91 161.54 o 6 1 0 34.27 43.38 16.98 o 7 1 0 2436.34 2531.23 44.60 o 8 1 0 14714.98 14286.67 121.27 o 9 1 0 1599.43 1615.00 46.04 o 0 2 0 34128.48 33163.39 136.09 o 1 2 0 16381.05 17513.84 244.04 o 2 2 0 131.08 214.62 17.28 o 3 2 0 12407.97 12361.45 236.61 o 4 2 0 8312.03 7995.83 203.35 o 5 2 0 91.34 142.81 15.55 o 6 2 0 39.09 69.31 16.59 o 7 2 0 813.91 828.51 18.42 o 8 2 0 17.01 22.71 19.22 o 9 2 0 975.36 971.20 29.73 o 1 3 0 408.73 499.90 19.72 o 2 3 0 676.86 717.64 18.57 o 3 3 0 9486.84 9466.14 91.09 o 4 3 0 3442.39 3364.29 75.11 o 5 3 0 2795.91 2913.42 38.29 o 6 3 0 4542.75 4396.65 122.41 o 7 3 0 6676.93 6410.57 75.11 o 8 3 0 1214.00 1218.10 37.64 o 9 3 0 1840.37 1810.51 41.70 o 0 4 0 21394.70 22165.37 263.30 o 1 4 0 1283.87 1418.23 65.19 o 2 4 0 15781.75 16533.54 337.05 o 3 4 0 3731.14 3783.33 58.05 o 4 4 0 5459.23 5249.29 112.07 o 5 4 0 863.26 902.69 17.92 o 6 4 0 3.88 50.67 18.19 o 7 4 0 4169.43 4085.26 75.07 o 8 4 0 1921.25 1939.89 46.53 o 9 4 0 1.78 12.55 22.36 o 1 5 0 10413.55 10643.54 107.24 o 2 5 0 8714.61 8903.93 176.98 o 3 5 0 21182.88 20382.41 330.64 o 4 5 0 165.98 157.49 16.37 o 5 5 0 46.71 59.91 14.33 o 6 5 0 22835.93 22360.76 462.48 o 7 5 0 3825.44 3913.65 97.64 o 8 5 0 75.01 95.86 17.31 o 9 5 0 1720.76 1683.71 32.48 o 0 6 0 9817.20 9752.93 56.80 o 1 6 0 66933.16 63993.60 174.54 o 2 6 0 136424.63 131472.17 286.96 o 3 6 0 18892.43 18463.56 270.01 o 4 6 0 6885.59 6809.39 71.59 o 5 6 0 32692.20 32271.06 702.35 o 6 6 0 21902.98 21105.32 652.11 o 7 6 0 419.83 417.79 19.48 o 8 6 0 1772.20 1900.14 47.54 o 9 6 0 5713.83 5743.42 96.18 o 1 7 0 1763.38 1750.29 33.45 o 2 7 0 4884.58 4994.58 66.43 o 3 7 0 8945.90 8901.03 287.66 o 4 7 0 178.03 213.48 17.08 o 5 7 0 2016.12 1937.86 23.02 o 6 7 0 10123.72 9732.15 169.03 o 7 7 0 2239.44 2165.83 34.53 o 8 7 0 19.08 31.62 23.51 o 0 8 0 9532.76 9162.86 322.46 o 1 8 0 20613.67 20791.22 335.98 o 2 8 0 16145.74 16270.37 190.39 o 3 8 0 10865.13 11082.93 262.18 o 4 8 0 4513.30 4288.77 32.59 o 5 8 0 6362.98 6076.92 63.62 o 6 8 0 2113.09 2146.66 21.13 o 7 8 0 828.73 765.78 23.37 o 8 8 0 933.83 930.95 32.45 o 1 9 0 5439.39 5661.84 58.36 o 2 9 0 236.78 265.20 12.77 o 3 9 0 499.02 489.66 16.93 o 4 9 0 4488.55 4373.85 87.39 o 5 9 0 5781.03 5488.02 136.07 o 6 9 0 167.35 186.40 16.50 o 7 9 0 495.92 478.83 18.71 o 8 9 0 2959.81 2783.93 30.63 o 0 10 0 2928.18 3130.95 29.96 o 1 10 0 4907.15 4978.33 34.20 o 2 10 0 13867.21 14150.42 128.52 o 3 10 0 291.54 297.06 14.03 o 4 10 0 85.81 110.25 16.07 o 5 10 0 6626.83 6292.69 125.40 o 6 10 0 5496.53 5190.37 85.26 o 7 10 0 0.10 23.98 17.68 o 8 10 0 587.85 606.22 30.80 o 1 11 0 7860.86 7598.62 113.16 o 2 11 0 180.10 182.68 14.96 o 3 11 0 2021.95 2016.35 25.99 o 4 11 0 6253.31 5990.88 113.63 o 5 11 0 4235.60 4093.72 75.58 o 6 11 0 744.55 752.68 27.47 o 7 11 0 138.50 136.93 20.77 o 0 12 0 24650.02 24521.28 340.71 o 1 12 0 4923.45 4839.69 27.25 o 2 12 0 92.28 107.83 12.46 o 3 12 0 10497.15 10213.39 119.44 o 4 12 0 9344.76 9122.21 45.97 o 5 12 0 36.72 56.58 17.60 o 6 12 0 779.35 781.81 28.56 o 7 12 0 3085.20 3030.23 84.69 o 1 13 0 394.84 392.14 18.26 o 2 13 0 8.26 14.38 14.35 o 3 13 0 154.23 171.25 15.89 o 4 13 0 1324.18 1406.54 54.94 o 5 13 0 464.88 457.78 17.60 o 6 13 0 1.34 20.98 26.14 o 0 14 0 6397.88 6262.18 134.11 o 1 14 0 9094.66 8894.81 31.68 o 2 14 0 9889.14 10041.83 123.83 o 3 14 0 5894.24 6075.72 31.72 o 4 14 0 3415.46 3400.98 44.03 o 5 14 0 4150.42 4370.31 58.58 o 6 14 0 3318.39 3195.58 37.15 o 1 15 0 1215.57 1224.84 20.60 o 2 15 0 225.14 239.85 16.62 o 3 15 0 2364.31 2363.76 54.37 o 4 15 0 0.41 4.44 17.61 o 5 15 0 327.33 323.54 24.20 o 0 16 0 9517.24 9942.07 234.70 o 1 16 0 992.27 1009.27 20.19 o 2 16 0 21.03 39.25 17.67 o 3 16 0 4190.33 4429.91 118.85 o 4 16 0 4054.43 4033.52 52.59 o 5 16 0 37.18 54.14 24.70 o 1 17 0 1215.22 1225.97 25.70 o 2 17 0 278.82 271.54 17.51 o 3 17 0 1157.52 1156.15 46.23 o 4 17 0 531.40 514.19 24.83 o 0 18 0 529.83 552.34 34.53 o 1 18 0 28.67 32.22 21.00 o 2 18 0 101.59 89.39 18.77 o 3 18 0 291.78 266.26 29.07 o -9 1 1 3.24 21.87 30.82 o -8 1 1 74.43 84.71 25.46 o -7 1 1 2906.27 2839.11 37.72 o -6 1 1 6834.84 7014.17 38.75 o -5 1 1 11.39 49.01 19.69 o -4 1 1 123.23 188.88 14.44 o -3 1 1 19560.13 19189.71 358.68 o -2 1 1 12053.60 12242.76 153.29 o -1 1 1 297.90 316.12 30.68 o 0 1 1 1793.48 1982.15 61.74 o 1 1 1 37670.67 36092.18 115.78 o 2 1 1 852.50 1555.58 422.99 o 3 1 1 393.41 448.68 14.28 o 4 1 1 7127.64 6824.73 64.90 o 5 1 1 5829.47 5744.23 141.60 o 6 1 1 68.63 95.31 16.90 o 7 1 1 401.41 397.16 25.83 o 8 1 1 2845.39 2811.46 85.12 o 9 1 1 178.45 155.58 27.22 o -9 2 1 5167.05 5405.29 99.63 o -8 2 1 1811.58 1867.40 30.89 o -7 2 1 439.21 479.13 33.55 o -6 2 1 13101.88 13122.85 106.45 o -5 2 1 19670.14 19314.33 130.08 o -4 2 1 77.25 140.40 18.38 o -3 2 1 3724.10 3618.65 46.99 o -2 2 1 105862.87 101678.37 186.38 o -1 2 1 5761.95 6041.60 51.61 o 0 2 1 251.73 255.26 20.93 o 1 2 1 43610.47 41575.24 698.74 o 2 2 1 74700.94 72592.61 236.67 o 3 2 1 468.64 475.31 17.65 o 4 2 1 244.27 242.80 17.51 o 5 2 1 30160.93 29559.49 415.48 o 6 2 1 10690.96 10461.51 239.50 o 7 2 1 19.24 37.67 17.96 o 8 2 1 2213.09 2323.68 58.64 o -9 3 1 50.46 39.03 24.75 o -8 3 1 4728.33 4850.90 79.38 o -7 3 1 3194.08 3109.37 28.83 o -6 3 1 9243.12 9190.28 60.01 o -5 3 1 3547.68 3502.07 89.97 o -4 3 1 3872.21 3976.96 112.14 o -3 3 1 25844.60 26093.21 485.60 o -2 3 1 21742.18 22978.77 459.62 o -1 3 1 19350.14 20177.29 209.61 o 0 3 1 2923.84 3059.67 73.59 o 1 3 1 42811.22 42763.60 557.24 o 2 3 1 7.12 33.29 14.56 o 3 3 1 2221.43 2208.34 55.66 o 4 3 1 14557.34 14528.59 180.62 o 5 3 1 4543.79 4455.83 109.46 o 6 3 1 1779.65 1739.85 29.18 o 7 3 1 159.91 175.49 16.31 o 8 3 1 4273.14 4255.57 56.08 o -9 4 1 3.14 5.07 22.96 o -8 4 1 3246.05 3289.79 26.09 o -7 4 1 9654.32 9434.65 97.86 o -6 4 1 2855.74 2842.84 40.28 o -5 4 1 1083.19 1105.77 25.18 o -4 4 1 35765.35 35211.04 459.74 o -3 4 1 10491.97 9995.60 320.40 o -2 4 1 2013.40 2111.43 26.51 o -1 4 1 17204.54 17152.67 101.63 o 0 4 1 59303.04 58066.99 173.56 o 1 4 1 1982.67 1929.74 30.32 o 2 4 1 44.15 171.74 45.45 o 3 4 1 17964.71 17584.63 469.20 o 4 4 1 14265.60 14207.55 267.86 o 5 4 1 618.45 674.79 19.72 o 6 4 1 1.32 59.49 23.20 o 7 4 1 6335.20 6336.64 120.82 o 8 4 1 146.75 171.40 21.60 o -9 5 1 591.67 645.10 27.73 o -8 5 1 3285.62 3378.99 28.25 o -7 5 1 1411.56 1487.59 20.67 o -6 5 1 50.73 63.43 14.32 o -5 5 1 3600.17 3463.42 38.90 o -4 5 1 7658.31 7389.16 75.44 o -3 5 1 5.80 55.97 13.60 o -2 5 1 55.25 72.02 12.96 o -1 5 1 7520.78 7820.29 109.17 o 0 5 1 1123.25 1152.55 19.15 o 1 5 1 258.20 297.31 13.10 o 2 5 1 970.90 957.03 19.20 o 3 5 1 796.32 772.14 28.18 o 4 5 1 132.37 167.62 14.77 o 5 5 1 241.12 246.50 19.92 o 6 5 1 401.12 415.79 16.83 o 7 5 1 1.35 19.99 16.04 o 8 5 1 6.40 54.86 20.53 o -9 6 1 3219.86 3226.21 87.19 o -8 6 1 1389.34 1415.31 24.18 o -7 6 1 2135.34 2177.81 37.85 o -6 6 1 8891.55 8587.24 127.22 o -5 6 1 15495.91 15235.35 69.54 o -4 6 1 2068.10 2028.83 36.58 o -3 6 1 12456.36 12696.08 222.18 o -2 6 1 25441.18 25204.00 133.69 o -1 6 1 16390.41 16814.49 204.98 o 0 6 1 2858.18 2883.23 31.88 o 1 6 1 10153.80 10074.94 119.70 o 2 6 1 14767.66 14722.33 216.91 o 3 6 1 2552.16 2527.47 51.10 o 4 6 1 362.78 408.22 21.59 o 5 6 1 1996.32 1909.47 54.34 o 6 6 1 2076.20 2054.81 36.30 o 7 6 1 34.32 19.99 19.88 o 8 6 1 30.75 55.61 20.26 o -9 7 1 1.52 6.41 24.59 o -8 7 1 2109.63 2005.30 45.83 o -7 7 1 824.13 814.82 19.47 o -6 7 1 1142.67 1084.03 25.84 o -5 7 1 5335.52 5161.18 61.20 o -4 7 1 7411.65 7320.43 158.85 o -3 7 1 1050.37 1089.57 26.05 o -2 7 1 467.81 428.67 15.35 o -1 7 1 35742.13 36018.64 524.50 o 0 7 1 3994.60 3986.01 26.07 o 1 7 1 193.23 241.92 18.88 o 2 7 1 16326.75 16345.66 227.78 o 3 7 1 18715.83 18490.36 371.92 o 4 7 1 8.10 33.20 18.60 o 5 7 1 1013.42 1031.69 26.25 o 6 7 1 7479.00 7210.17 159.70 o 7 7 1 2255.11 2203.18 53.28 o 8 7 1 225.99 155.02 25.56 o -9 8 1 871.19 870.86 27.46 o -8 8 1 646.29 614.02 23.10 o -7 8 1 5150.19 5118.81 50.93 o -6 8 1 563.61 590.03 15.85 o -5 8 1 377.18 359.54 19.45 o -4 8 1 13845.51 13644.67 178.91 o -3 8 1 5246.67 5112.98 85.83 o -2 8 1 3148.61 3261.79 39.71 o -1 8 1 5863.64 5863.14 29.59 o 0 8 1 36604.30 35844.22 339.90 o 1 8 1 2439.90 2423.05 39.57 o 2 8 1 98.39 126.69 13.68 o 3 8 1 17604.27 16926.05 206.16 o 4 8 1 28185.97 27031.08 499.14 o 5 8 1 64.21 86.72 13.66 o 6 8 1 1796.42 1832.41 43.89 o 7 8 1 13694.13 13669.52 151.44 o 8 8 1 3789.27 3757.08 107.04 o -8 9 1 2997.05 3012.82 106.89 o -7 9 1 4.58 33.42 15.77 o -6 9 1 1074.79 1011.60 21.13 o -5 9 1 8558.96 8182.19 128.67 o -4 9 1 14240.31 14267.32 192.72 o -3 9 1 61.51 109.02 17.66 o -2 9 1 2684.25 2683.49 47.97 o -1 9 1 36719.25 38077.73 575.74 o 0 9 1 11946.69 12452.44 60.25 o 1 9 1 180.40 186.14 13.91 o 2 9 1 22729.66 22836.23 91.66 o 3 9 1 18978.39 18633.67 356.69 o 4 9 1 899.08 871.37 18.64 o 5 9 1 2231.34 2059.95 46.38 o 6 9 1 11293.71 10845.54 264.03 o 7 9 1 1633.94 1625.04 31.88 o -8 10 1 2035.90 2006.36 85.93 o -7 10 1 285.28 279.82 18.41 o -6 10 1 2909.79 2851.21 77.29 o -5 10 1 6183.90 6045.17 141.05 o -4 10 1 1302.60 1339.63 39.28 o -3 10 1 1614.63 1652.13 38.96 o -2 10 1 11202.67 11608.87 186.17 o -1 10 1 1596.98 1592.17 17.68 o 0 10 1 42.22 69.06 12.99 o 1 10 1 2819.89 2859.70 20.68 o 2 10 1 4093.36 4048.92 61.03 o 3 10 1 1846.45 1843.20 40.14 o 4 10 1 228.86 267.13 16.25 o 5 10 1 398.19 423.67 20.65 o 6 10 1 131.96 146.69 18.07 o 7 10 1 2085.21 1998.08 47.68 o -8 11 1 538.11 421.71 35.93 o -7 11 1 411.35 490.38 79.79 o -6 11 1 800.70 840.07 27.87 o -5 11 1 669.21 700.57 25.93 o -4 11 1 93.79 117.49 13.61 o -3 11 1 27.96 68.44 12.90 o -2 11 1 45.46 60.86 16.23 o -1 11 1 1.64 13.49 11.84 o 0 11 1 460.13 494.49 15.90 o 1 11 1 1760.23 1799.75 19.76 o 2 11 1 24.40 45.06 13.47 o 3 11 1 313.82 330.90 16.37 o 4 11 1 780.15 774.58 30.32 o 5 11 1 557.71 565.87 20.55 o 6 11 1 196.73 220.46 19.43 o 7 11 1 14.96 30.53 21.36 o -7 12 1 11224.45 11078.19 219.91 o -6 12 1 3640.72 3503.55 53.66 o -5 12 1 7377.13 7134.56 135.93 o -4 12 1 25444.14 25520.18 755.30 o -3 12 1 19231.31 19256.93 462.41 o -2 12 1 5236.40 5178.94 144.04 o -1 12 1 15892.73 16063.05 128.65 o 0 12 1 24835.66 24433.20 85.12 o 1 12 1 11097.22 11127.13 177.15 o 2 12 1 1420.33 1418.43 18.01 o 3 12 1 6624.76 6486.86 75.30 o 4 12 1 8448.15 8374.60 122.41 o 5 12 1 422.49 447.60 18.66 o 6 12 1 1.72 37.43 18.15 o -7 13 1 92.66 94.96 19.36 o -6 13 1 587.06 634.16 27.37 o -5 13 1 1429.92 1325.98 22.64 o -4 13 1 353.62 369.46 18.22 o -3 13 1 4241.07 4259.83 37.01 o -2 13 1 2344.61 2389.34 53.22 o -1 13 1 948.44 973.81 17.22 o 0 13 1 3058.61 2983.77 62.20 o 1 13 1 11029.50 10937.59 34.49 o 2 13 1 336.38 365.62 13.88 o 3 13 1 25.52 49.63 18.75 o 4 13 1 7032.68 6763.51 114.34 o 5 13 1 3891.36 3788.33 68.89 o 6 13 1 133.91 97.42 19.96 o -6 14 1 53.52 54.14 21.75 o -5 14 1 783.48 814.73 18.46 o -4 14 1 3328.57 3398.36 40.14 o -3 14 1 800.02 790.37 17.69 o -2 14 1 4169.71 4169.68 60.49 o -1 14 1 78.74 101.35 12.29 o 0 14 1 2894.92 2921.00 56.51 o 1 14 1 2031.78 2126.03 28.18 o 2 14 1 7520.28 7581.23 95.22 o 3 14 1 1.57 15.79 14.59 o 4 14 1 83.12 336.49 95.08 o 5 14 1 5814.41 5624.30 121.84 o -6 15 1 2688.03 2684.71 90.24 o -5 15 1 375.65 409.54 23.88 o -4 15 1 492.87 553.37 19.98 o -3 15 1 7808.84 7821.01 90.10 o -2 15 1 6262.99 6243.43 73.94 o -1 15 1 2553.86 2558.61 33.16 o 0 15 1 6940.48 6930.81 85.12 o 1 15 1 13116.07 13243.63 120.42 o 2 15 1 4518.11 4525.20 66.61 o 3 15 1 3434.33 3487.97 29.02 o 4 15 1 9461.97 9218.56 44.63 o 5 15 1 4437.45 4046.76 69.60 o -5 16 1 167.18 179.01 21.63 o -4 16 1 189.15 169.65 19.52 o -3 16 1 473.62 425.51 17.82 o -2 16 1 16.62 28.39 15.57 o -1 16 1 1.29 18.20 16.07 o 0 16 1 69.03 65.99 15.87 o 1 16 1 583.16 581.86 17.20 o 2 16 1 487.06 458.63 19.15 o 3 16 1 294.16 299.15 21.20 o 4 16 1 835.59 774.12 25.90 o -4 17 1 44.16 66.33 25.30 o -3 17 1 2.98 20.45 19.98 o -2 17 1 401.22 401.45 18.93 o -1 17 1 1590.08 1675.48 32.17 o 0 17 1 971.80 953.23 21.50 o 1 17 1 188.28 195.36 19.31 o 2 17 1 1552.98 1564.29 25.62 o 3 17 1 2303.87 2228.75 39.14 o -3 18 1 4920.96 4791.68 110.20 o -2 18 1 13581.47 13326.21 423.87 o -1 18 1 6254.98 6515.16 86.97 o 0 18 1 1288.43 1313.19 40.71 o 1 18 1 5629.25 5638.11 66.77 o 2 18 1 6330.49 6711.58 168.24 o -10 0 2 6155.45 6337.86 63.97 o -9 0 2 0.53 25.62 36.71 o -8 0 2 13009.35 13119.14 197.72 o -7 0 2 27377.47 27366.62 220.89 o -6 0 2 2399.55 2578.30 54.73 o -5 0 2 276.48 272.01 25.55 o -4 0 2 46308.39 47976.96 236.67 o -3 0 2 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