#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014359.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_2014359_Fobs loop_ _publ_author_name 'Domasevitch, Konstantin V.' 'Solntsev, Pavlo V.' 'Sieler, Joachim' _publ_section_title ; Cadmium nitrate coordination polymers with substituted pyridazino[4,5-d]pyridazines ; _journal_coeditor_code HJ1086 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m70 _journal_page_last m73 _journal_volume 62 _journal_year 2006 _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 102.687 _cell_angle_gamma 90.000 _cell_length_a 12.2570 _cell_length_b 12.5085 _cell_length_c 15.8471 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7600 _[local]_cod_data_source_file hj1086IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' c1566 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.61 _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 2 0 0 5124.75 5231.68 36.98 o 3 0 0 196.84 126.12 4.95 o 4 0 0 2602.78 2688.36 43.58 o 5 0 0 37113.43 37699.49 882.13 o 6 0 0 9453.25 11299.89 59.27 o 7 0 0 6260.69 6421.44 54.15 o 8 0 0 8513.42 8129.73 67.19 o 9 0 0 6206.75 6585.04 60.75 o 10 0 0 318.39 330.00 13.54 o 11 0 0 994.52 893.27 22.62 o 12 0 0 3759.39 3702.84 49.03 o 13 0 0 1265.03 1165.99 27.90 o 14 0 0 2059.93 2102.68 39.79 o 15 0 0 0.97 14.69 10.40 o 1 1 0 15532.71 14885.07 306.01 o 2 1 0 47059.26 41637.60 398.97 o 3 1 0 27197.47 26781.73 92.74 o 4 1 0 9680.06 9555.50 57.92 o 5 1 0 13248.61 12864.82 86.69 o 6 1 0 6024.98 6497.10 33.67 o 7 1 0 6923.00 6952.65 55.61 o 8 1 0 3.11 22.04 4.60 o 9 1 0 115.12 133.55 7.06 o 10 1 0 6509.74 6510.89 44.36 o 11 1 0 2501.76 2517.54 26.79 o 12 1 0 1236.70 1195.64 39.54 o 13 1 0 727.34 771.19 19.65 o 14 1 0 494.28 480.43 13.83 o 15 1 0 494.56 454.83 14.18 o 0 2 0 12564.21 12089.11 76.60 o 1 2 0 6015.62 6413.25 52.18 o 2 2 0 12775.44 12266.50 76.92 o 3 2 0 2938.27 2886.93 21.66 o 4 2 0 6445.75 6823.21 30.40 o 5 2 0 8875.98 9122.29 56.87 o 6 2 0 296.82 326.30 5.44 o 7 2 0 3623.46 3781.36 20.55 o 8 2 0 6554.11 7006.11 49.04 o 9 2 0 7657.75 7602.72 47.16 o 10 2 0 771.95 843.78 22.53 o 11 2 0 634.86 595.51 14.44 o 12 2 0 1931.09 1940.32 24.40 o 13 2 0 2413.57 2363.72 28.37 o 14 2 0 427.30 397.93 12.90 o 15 2 0 167.05 188.29 10.68 o 1 3 0 30901.85 28775.73 321.05 o 2 3 0 3712.59 3749.09 21.16 o 3 3 0 15032.73 15426.27 42.39 o 4 3 0 1687.88 1879.64 8.65 o 5 3 0 934.18 880.70 6.23 o 6 3 0 20121.12 20518.44 136.31 o 7 3 0 5464.39 5626.10 27.64 o 8 3 0 3936.71 4079.17 37.45 o 9 3 0 2279.15 2293.98 23.11 o 10 3 0 4814.76 4765.96 180.02 o 11 3 0 5487.14 5401.38 49.53 o 12 3 0 1814.81 1717.44 31.20 o 13 3 0 3.38 28.85 17.58 o 14 3 0 957.30 937.24 24.35 o 15 3 0 1924.26 2009.18 28.31 o 0 4 0 60.14 56.51 3.88 o 1 4 0 25169.08 23316.39 95.26 o 2 4 0 286.90 394.31 5.99 o 3 4 0 276.91 395.19 6.24 o 4 4 0 31034.50 29568.43 133.68 o 5 4 0 1572.62 1675.65 11.45 o 6 4 0 107.53 148.62 6.76 o 7 4 0 2892.41 3164.05 32.74 o 8 4 0 6069.80 6316.73 62.63 o 9 4 0 10281.68 10503.30 148.16 o 10 4 0 2778.10 2723.64 26.66 o 11 4 0 705.45 691.83 14.06 o 12 4 0 1999.22 1954.36 24.51 o 13 4 0 2813.40 2877.07 31.45 o 14 4 0 245.53 202.13 27.40 o 15 4 0 187.44 211.95 10.97 o 1 5 0 10359.95 10060.28 33.42 o 2 5 0 4152.15 4275.20 52.11 o 3 5 0 10251.76 9999.21 52.48 o 4 5 0 6033.51 6187.41 24.81 o 5 5 0 890.35 1187.91 7.65 o 6 5 0 25315.37 25321.72 76.45 o 7 5 0 6665.55 7157.45 72.72 o 8 5 0 3905.06 3953.81 64.69 o 9 5 0 3653.02 3685.89 41.26 o 10 5 0 780.90 819.39 21.50 o 11 5 0 1665.92 1576.61 21.00 o 12 5 0 815.62 769.37 12.57 o 13 5 0 8.00 15.08 7.34 o 14 5 0 1345.09 1365.88 26.14 o 0 6 0 11525.36 11348.21 78.41 o 1 6 0 17633.66 16531.22 125.81 o 2 6 0 3.75 54.25 16.09 o 3 6 0 3434.00 3869.38 17.64 o 4 6 0 29627.88 29744.79 115.45 o 5 6 0 2597.80 2659.20 23.58 o 6 6 0 138.38 142.56 10.51 o 7 6 0 2032.16 2146.65 19.87 o 8 6 0 7958.97 7617.10 40.80 o 9 6 0 8286.43 8245.47 88.60 o 10 6 0 2335.64 2261.92 30.18 o 11 6 0 504.82 522.64 11.55 o 12 6 0 570.32 604.98 11.93 o 13 6 0 1632.80 1663.86 19.23 o 14 6 0 501.36 479.14 19.09 o 1 7 0 4013.44 3982.74 34.57 o 2 7 0 16302.32 16522.28 46.34 o 3 7 0 7869.10 8001.76 36.51 o 4 7 0 57.16 91.76 8.94 o 5 7 0 4501.99 4542.71 37.00 o 6 7 0 7436.45 7429.96 95.50 o 7 7 0 5617.49 5624.95 35.72 o 8 7 0 3595.07 3436.84 19.91 o 9 7 0 674.95 714.33 9.22 o 10 7 0 2337.85 2374.48 27.72 o 11 7 0 1973.52 1963.30 36.02 o 12 7 0 818.74 779.25 14.68 o 13 7 0 0.13 0.70 6.27 o 14 7 0 339.58 318.59 11.75 o 0 8 0 25000.31 23971.04 150.89 o 1 8 0 8231.38 8239.40 71.51 o 2 8 0 1921.84 1981.19 12.25 o 3 8 0 2630.15 2550.21 12.22 o 4 8 0 1540.86 1587.15 9.67 o 5 8 0 4986.07 4735.30 30.79 o 6 8 0 1146.48 1134.50 10.11 o 7 8 0 131.40 124.79 5.41 o 8 8 0 2401.74 2475.26 19.98 o 9 8 0 801.05 849.99 21.82 o 10 8 0 11.99 21.30 7.76 o 11 8 0 21.87 31.98 9.66 o 12 8 0 1291.92 1251.05 20.43 o 13 8 0 917.93 891.48 43.50 o 1 9 0 3955.78 3934.55 30.75 o 2 9 0 8972.40 8934.04 83.46 o 3 9 0 4109.35 4228.89 25.54 o 4 9 0 2195.18 2199.98 30.37 o 5 9 0 2731.54 2642.39 19.52 o 6 9 0 1455.53 1426.51 18.40 o 7 9 0 3086.78 3014.85 22.30 o 8 9 0 0.77 9.10 4.13 o 9 9 0 8.70 20.47 7.67 o 10 9 0 2708.08 2817.73 30.21 o 11 9 0 1316.38 1287.32 20.13 o 12 9 0 115.95 106.65 8.32 o 13 9 0 139.78 171.95 9.69 o 0 10 0 12097.19 11593.03 90.96 o 1 10 0 1990.18 1834.08 21.06 o 2 10 0 940.21 930.20 23.34 o 3 10 0 2563.03 2662.44 37.89 o 4 10 0 1771.15 1801.56 27.28 o 5 10 0 3343.96 3336.14 29.63 o 6 10 0 30.45 21.54 5.19 o 7 10 0 1515.32 1496.96 20.23 o 8 10 0 4301.84 4288.71 36.29 o 9 10 0 3328.30 3257.27 50.35 o 10 10 0 334.97 325.73 16.67 o 11 10 0 3.11 13.54 9.24 o 12 10 0 688.75 713.33 23.44 o 1 11 0 446.22 466.96 14.53 o 2 11 0 5160.18 5217.24 39.70 o 3 11 0 3553.16 3322.25 48.93 o 4 11 0 156.90 168.79 8.58 o 5 11 0 1447.44 1405.76 19.63 o 6 11 0 1538.56 1457.81 37.47 o 7 11 0 3210.14 3241.75 39.12 o 8 11 0 122.79 111.10 7.92 o 9 11 0 136.07 148.21 17.33 o 10 11 0 1357.02 1490.33 32.44 o 11 11 0 1357.36 1338.83 31.37 o 0 12 0 5229.66 5218.80 58.60 o 1 12 0 3562.24 3455.05 32.61 o 2 12 0 628.67 653.09 13.92 o 3 12 0 153.39 151.94 9.82 o 4 12 0 1873.15 1853.88 49.42 o 5 12 0 1360.00 1315.79 19.81 o 6 12 0 5.76 13.41 5.77 o 7 12 0 676.45 726.13 15.46 o 8 12 0 1654.28 1632.09 23.27 o 9 12 0 1730.28 1752.54 24.81 o 10 12 0 631.91 653.65 22.45 o 1 13 0 1536.38 1511.06 21.81 o 2 13 0 2681.34 2705.06 36.24 o 3 13 0 1283.09 1239.03 28.15 o 4 13 0 142.61 158.69 17.33 o 5 13 0 274.97 291.16 10.49 o 6 13 0 2294.29 2302.25 27.76 o 7 13 0 874.20 909.51 17.90 o 8 13 0 259.99 283.51 11.32 o 9 13 0 290.04 334.02 12.43 o 0 14 0 1760.73 1788.36 35.00 o 1 14 0 2275.77 2362.80 28.66 o 2 14 0 0.46 13.70 6.07 o 3 14 0 874.46 820.83 16.75 o 4 14 0 2067.16 2039.45 39.12 o 5 14 0 528.03 537.47 25.67 o 6 14 0 199.32 206.77 11.14 o 7 14 0 238.71 272.39 17.00 o 8 14 0 1252.07 1259.43 22.10 o 1 15 0 1294.82 1300.97 35.66 o 2 15 0 1584.96 1583.92 31.28 o 3 15 0 886.35 1019.32 34.92 o 4 15 0 5.99 -0.33 9.74 o 5 15 0 200.50 197.11 14.69 o 6 15 0 978.90 1050.70 20.53 o 0 16 0 1707.69 1698.06 37.14 o 1 16 0 1299.11 1418.96 23.98 o 2 16 0 84.11 69.92 8.51 o -15 1 1 35.41 50.77 7.76 o -14 1 1 3.58 6.86 6.59 o -13 1 1 47.21 63.29 11.14 o -12 1 1 158.99 130.58 11.39 o -11 1 1 228.47 205.72 19.65 o -10 1 1 12.29 9.33 7.18 o -9 1 1 181.62 154.42 6.88 o -8 1 1 1174.57 1185.89 22.45 o -7 1 1 359.25 432.97 7.38 o -6 1 1 3020.40 3404.86 20.54 o -5 1 1 1631.73 1473.05 11.28 o -4 1 1 6342.05 6559.61 40.04 o -3 1 1 10230.56 10642.33 63.77 o -2 1 1 4860.18 4993.22 59.84 o -1 1 1 3493.36 3478.69 15.72 o 1 1 1 1.58 11.71 0.72 o 2 1 1 103.04 126.69 6.48 o 3 1 1 758.98 711.71 12.73 o 4 1 1 0.15 60.98 31.22 o 5 1 1 5158.27 5818.70 56.50 o 6 1 1 13.19 33.37 2.95 o 7 1 1 58.07 82.68 4.47 o 8 1 1 751.62 742.08 12.43 o 9 1 1 60.20 61.60 6.07 o 10 1 1 2789.13 2799.18 28.89 o 11 1 1 42.35 41.11 6.24 o 12 1 1 164.28 118.92 8.05 o 13 1 1 0.82 9.16 6.48 o 14 1 1 150.05 151.11 9.22 o 15 1 1 48.54 58.11 8.29 o -15 2 1 11.74 18.26 7.41 o -14 2 1 362.27 375.52 12.71 o -13 2 1 582.73 605.95 23.36 o -12 2 1 36.77 43.67 6.42 o -11 2 1 816.47 819.22 15.00 o -10 2 1 716.99 739.59 13.72 o -9 2 1 306.01 316.98 9.05 o -8 2 1 348.77 371.01 6.25 o -7 2 1 320.07 356.95 5.84 o -6 2 1 747.06 697.09 11.89 o -5 2 1 9166.92 9474.87 37.10 o -4 2 1 848.87 842.83 42.89 o -3 2 1 1330.17 1266.47 11.08 o -2 2 1 74.43 93.08 3.88 o -1 2 1 20.25 35.98 1.67 o 0 2 1 1067.03 967.19 10.27 o 1 2 1 10226.24 9689.12 55.98 o 2 2 1 8586.80 8903.40 31.41 o 3 2 1 722.41 668.17 4.73 o 4 2 1 10740.91 10367.39 35.71 o 5 2 1 8335.95 8663.03 34.99 o 6 2 1 17.45 19.23 3.13 o 7 2 1 216.22 244.04 8.08 o 8 2 1 440.01 419.03 13.95 o 9 2 1 2237.82 2249.03 27.65 o 10 2 1 431.65 429.18 14.61 o 11 2 1 0.34 5.37 6.03 o 12 2 1 111.87 102.93 14.11 o 13 2 1 51.25 51.06 7.12 o 14 2 1 1.95 4.56 6.77 o 15 2 1 185.09 191.97 12.63 o -15 3 1 161.38 195.44 10.91 o -14 3 1 0.18 4.51 6.65 o -13 3 1 2.66 1.38 6.12 o -12 3 1 1.31 1.43 5.77 o -11 3 1 531.97 515.99 12.31 o -10 3 1 202.08 191.20 8.16 o -9 3 1 670.78 646.58 37.14 o -8 3 1 1277.20 1168.23 17.26 o -7 3 1 12.98 13.10 9.51 o -6 3 1 854.62 759.75 21.28 o -5 3 1 8634.15 8805.04 106.89 o -4 3 1 3383.15 3064.03 22.87 o -3 3 1 7053.10 6616.29 31.26 o -2 3 1 646.91 467.40 3.86 o -1 3 1 18631.90 17664.12 171.74 o 0 3 1 17141.10 16173.82 140.42 o 1 3 1 966.54 948.99 5.04 o 2 3 1 82.26 111.97 2.43 o 3 3 1 32.80 28.86 2.18 o 4 3 1 245.40 297.73 3.33 o 5 3 1 1.13 28.73 3.81 o 6 3 1 2197.62 2108.55 14.43 o 7 3 1 594.98 588.92 10.26 o 8 3 1 130.53 130.48 5.00 o 9 3 1 747.55 723.95 13.31 o 10 3 1 104.00 75.61 6.71 o 11 3 1 125.58 126.87 7.46 o 12 3 1 59.25 42.00 8.83 o 13 3 1 5.46 5.13 6.24 o 14 3 1 45.90 54.80 7.87 o 15 3 1 4.54 17.21 7.78 o -15 4 1 3.19 3.12 7.53 o -14 4 1 7.83 10.69 7.05 o -13 4 1 56.10 56.33 7.12 o -12 4 1 307.72 276.38 14.78 o -11 4 1 80.84 96.52 8.83 o -10 4 1 238.78 266.13 9.40 o -9 4 1 24.71 13.24 6.44 o -8 4 1 281.36 262.94 12.50 o -7 4 1 766.69 756.75 9.00 o -6 4 1 12.59 50.53 18.96 o -5 4 1 24.28 27.00 5.61 o -4 4 1 1378.72 1477.41 19.01 o -3 4 1 703.49 708.34 5.54 o -2 4 1 630.07 599.92 4.64 o -1 4 1 105.58 154.01 5.88 o 0 4 1 576.61 569.30 15.27 o 1 4 1 3487.01 3405.18 13.75 o 2 4 1 6.73 74.96 30.74 o 3 4 1 3445.34 4062.23 31.56 o 4 4 1 1230.69 1240.44 7.30 o 5 4 1 27.23 41.99 16.01 o 6 4 1 2019.10 2101.49 36.30 o 7 4 1 4.37 9.02 3.58 o 8 4 1 76.19 68.80 4.44 o 9 4 1 239.17 240.77 8.70 o 10 4 1 548.93 535.65 19.56 o 11 4 1 81.53 57.47 6.53 o 12 4 1 66.59 89.62 8.01 o 13 4 1 118.81 92.21 7.94 o 14 4 1 26.75 23.69 7.51 o 15 4 1 2.49 7.29 6.08 o -15 5 1 4.49 3.48 5.90 o -14 5 1 56.21 57.71 6.28 o -13 5 1 83.45 88.73 6.95 o -12 5 1 280.35 255.53 7.90 o -11 5 1 298.44 312.25 8.15 o -10 5 1 949.85 870.63 11.99 o -9 5 1 258.68 260.82 5.96 o -8 5 1 948.79 878.53 9.13 o -7 5 1 71.44 69.07 5.07 o -6 5 1 55.70 63.67 2.94 o -5 5 1 1123.95 1154.60 7.87 o -4 5 1 16.05 32.30 2.27 o -3 5 1 441.00 449.30 6.10 o -2 5 1 33.78 29.39 1.90 o -1 5 1 198.80 173.55 4.16 o 0 5 1 153.24 163.93 12.63 o 1 5 1 159.71 224.37 13.16 o 2 5 1 1028.76 1083.61 9.25 o 3 5 1 1949.45 1860.75 9.22 o 4 5 1 398.42 383.47 4.92 o 5 5 1 796.14 783.27 6.25 o 6 5 1 344.21 385.64 8.77 o 7 5 1 207.42 246.16 5.94 o 8 5 1 854.39 767.47 8.77 o 9 5 1 470.23 436.16 8.60 o 10 5 1 594.47 582.58 10.39 o 11 5 1 13.33 16.92 4.45 o 12 5 1 1.20 8.30 4.66 o 13 5 1 136.47 129.79 6.81 o 14 5 1 34.04 49.42 6.25 o -14 6 1 192.88 202.85 12.69 o -13 6 1 15.34 6.14 7.43 o -12 6 1 13.34 27.59 4.81 o -11 6 1 34.19 30.14 4.76 o -10 6 1 87.65 100.66 5.85 o -9 6 1 2224.01 2200.67 28.02 o -8 6 1 629.02 616.65 7.96 o -7 6 1 347.39 361.62 6.00 o -6 6 1 1646.62 1597.76 24.50 o -5 6 1 209.27 150.80 3.32 o -4 6 1 828.26 843.91 9.41 o -3 6 1 433.70 409.03 7.85 o -2 6 1 989.76 1093.00 15.23 o -1 6 1 241.20 251.04 15.55 o 0 6 1 4630.93 4345.67 28.02 o 1 6 1 3444.82 3188.29 25.97 o 2 6 1 1226.52 1159.71 15.01 o 3 6 1 31.61 16.19 4.82 o 4 6 1 658.38 641.94 8.34 o 5 6 1 690.24 582.35 5.69 o 6 6 1 138.45 156.91 4.18 o 7 6 1 279.64 277.10 5.54 o 8 6 1 1059.44 1047.55 10.46 o 9 6 1 265.20 234.55 6.22 o 10 6 1 609.13 625.96 21.27 o 11 6 1 0.66 7.85 6.05 o 12 6 1 27.15 30.61 4.84 o 13 6 1 262.66 271.09 10.85 o 14 6 1 75.91 106.99 7.11 o -14 7 1 304.71 326.14 14.11 o -13 7 1 18.01 24.99 6.34 o -12 7 1 202.70 208.64 9.07 o -11 7 1 162.37 168.43 6.71 o -10 7 1 300.00 330.79 8.00 o -9 7 1 436.17 393.49 7.09 o -8 7 1 21.08 20.16 3.37 o -7 7 1 131.22 140.91 4.41 o -6 7 1 189.92 178.19 4.52 o -5 7 1 5105.81 5234.47 23.00 o -4 7 1 750.81 672.02 5.89 o -3 7 1 498.82 555.29 8.37 o -2 7 1 586.39 505.33 7.50 o -1 7 1 6525.28 6427.87 30.27 o 0 7 1 585.43 483.78 15.35 o 1 7 1 44.15 28.24 4.34 o 2 7 1 249.94 259.19 3.66 o 3 7 1 2876.66 2932.41 13.13 o 4 7 1 757.01 794.49 6.68 o 5 7 1 349.44 335.66 4.75 o 6 7 1 272.57 269.46 5.27 o 7 7 1 499.99 485.87 9.22 o 8 7 1 11.00 8.88 5.31 o 9 7 1 13.82 16.00 3.54 o 10 7 1 77.20 82.44 5.44 o 11 7 1 138.49 136.36 6.43 o 12 7 1 27.97 27.09 5.18 o 13 7 1 0.23 -0.31 5.47 o 14 7 1 4.58 5.12 11.64 o -13 8 1 91.47 75.24 7.75 o -12 8 1 80.56 98.85 10.57 o -11 8 1 1.43 7.04 8.75 o -10 8 1 701.95 684.67 15.85 o -9 8 1 1387.10 1462.97 15.75 o -8 8 1 577.84 609.33 10.31 o -7 8 1 977.91 927.45 11.63 o -6 8 1 181.54 163.91 6.81 o -5 8 1 7.61 9.94 3.05 o -4 8 1 1.51 3.06 2.74 o -3 8 1 325.94 356.45 6.92 o -2 8 1 21.87 14.68 3.39 o -1 8 1 38.56 27.41 6.97 o 0 8 1 3411.77 3300.09 49.44 o 1 8 1 102.96 64.00 5.54 o 2 8 1 472.73 514.08 7.99 o 3 8 1 2280.18 2401.43 12.01 o 4 8 1 215.13 276.87 7.77 o 5 8 1 1207.74 1220.90 12.07 o 6 8 1 185.87 159.17 5.30 o 7 8 1 516.59 500.87 7.40 o 8 8 1 244.64 287.04 11.38 o 9 8 1 1277.72 1197.38 12.06 o 10 8 1 123.45 111.58 8.83 o 11 8 1 54.55 57.92 6.65 o 12 8 1 56.01 46.14 6.88 o 13 8 1 15.80 14.00 6.93 o -13 9 1 127.74 148.06 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