#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211541.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_2211541_Fobs loop_ _publ_author_name 'Eltayeb, Naser Eltaher' 'Teoh, Siang Guan' 'Teh, Jeannie Bee-Jan' 'Fun, Hoong-Kun' 'Yamin, Bohari M.' 'Ibrahim, Kamarulazizi' _publ_section_title ; Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-\k^2^N,N']bis(nitrato-\kO)cadmium(II) ; _journal_coeditor_code NG2148 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3336 _journal_page_last m3337 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.809 _cell_angle_gamma 90.000 _cell_length_a 15.8191 _cell_length_b 8.4756 _cell_length_c 26.8765 _exptl_crystal_F_000 1736.00 _reflns_d_resolution_high 0.5529 _[local]_cod_data_source_file ng2148Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' taher5c_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 456.25 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 116168.02 112691.97 3238.99 o 4 0 0 85640.37 90031.13 1024.17 o 6 0 0 39325.05 40806.63 489.39 o 8 0 0 22062.63 23890.18 239.70 o 10 0 0 23916.85 23787.52 223.40 o 12 0 0 409.58 499.96 24.18 o 14 0 0 33461.81 32217.11 354.24 o 16 0 0 1407.04 1517.97 53.43 o 18 0 0 1365.64 1154.99 73.97 o 20 0 0 6979.47 7360.99 313.62 o 22 0 0 2655.82 2889.50 212.65 o 24 0 0 3698.64 3899.51 154.30 o 26 0 0 38.19 30.55 43.19 o 28 0 0 1305.51 1369.62 110.13 o 1 1 0 1551.03 1492.72 28.64 o 3 1 0 429.01 359.27 12.14 o 5 1 0 5281.36 5115.18 55.10 o 7 1 0 3571.54 3530.58 50.50 o 9 1 0 1048.88 1143.21 23.88 o 11 1 0 445.88 521.53 18.33 o 13 1 0 9350.05 8750.69 69.27 o 15 1 0 825.92 801.11 28.93 o 17 1 0 361.92 344.88 23.16 o 19 1 0 356.85 335.36 31.57 o 21 1 0 13.50 9.41 21.48 o 23 1 0 97.43 40.11 25.05 o 25 1 0 31.94 46.91 29.22 o 27 1 0 699.98 786.98 82.13 o 0 2 0 442.26 348.96 25.13 o 2 2 0 15888.50 17310.67 126.71 o 4 2 0 691.14 929.67 18.65 o 6 2 0 43858.14 45025.45 344.55 o 8 2 0 28187.84 29497.63 203.33 o 10 2 0 11876.11 11766.16 88.01 o 12 2 0 189.67 243.92 13.41 o 14 2 0 12025.21 12242.95 117.58 o 16 2 0 3604.87 3780.93 60.47 o 18 2 0 1904.05 1862.26 45.19 o 20 2 0 2680.79 2700.21 61.78 o 22 2 0 2201.77 2187.73 68.82 o 24 2 0 1861.93 2016.45 71.74 o 26 2 0 388.46 446.46 48.05 o 28 2 0 1393.54 1512.89 76.60 o 1 3 0 11176.11 11798.69 117.33 o 3 3 0 5243.66 5478.92 50.84 o 5 3 0 319.38 324.86 12.83 o 7 3 0 1999.75 2149.49 29.69 o 9 3 0 97.80 125.77 8.50 o 11 3 0 54.32 34.19 8.10 o 13 3 0 3093.32 2830.18 40.61 o 15 3 0 1.87 0.17 10.28 o 17 3 0 1.02 -22.10 11.05 o 19 3 0 17.78 35.71 16.01 o 21 3 0 299.44 289.90 28.14 o 23 3 0 11.12 53.52 23.78 o 25 3 0 7.30 1.57 39.37 o 27 3 0 48.94 37.84 27.25 o 0 4 0 44432.70 44397.32 446.02 o 2 4 0 2194.17 1805.15 21.12 o 4 4 0 1661.39 1452.44 20.30 o 6 4 0 286.43 179.93 10.16 o 8 4 0 6025.66 6259.48 54.15 o 10 4 0 11136.67 10481.40 80.35 o 12 4 0 5152.13 5224.14 58.10 o 14 4 0 12531.40 11990.39 105.97 o 16 4 0 2315.55 2343.87 46.21 o 18 4 0 2561.71 2484.61 54.50 o 20 4 0 2256.45 2333.48 59.25 o 22 4 0 1238.78 1208.89 45.48 o 24 4 0 1451.24 1503.41 77.44 o 26 4 0 137.42 97.15 40.75 o 1 5 0 1003.78 1213.11 16.52 o 3 5 0 251.77 285.30 8.81 o 5 5 0 4363.27 4902.37 37.86 o 7 5 0 11049.31 11848.18 80.91 o 9 5 0 122.73 214.44 12.60 o 11 5 0 7.94 2.37 9.14 o 13 5 0 1092.03 990.69 32.08 o 15 5 0 0.18 -3.93 11.49 o 17 5 0 98.68 103.52 18.93 o 19 5 0 275.62 279.70 30.70 o 21 5 0 1061.84 1063.91 57.40 o 23 5 0 24.63 19.93 26.38 o 25 5 0 224.89 210.60 37.76 o 0 6 0 43438.97 46440.14 297.86 o 2 6 0 11433.11 11273.98 61.59 o 4 6 0 23160.78 24514.44 134.98 o 6 6 0 31477.61 32124.88 179.88 o 8 6 0 18119.29 18726.34 119.73 o 10 6 0 6513.95 6312.51 67.38 o 12 6 0 3577.27 3589.88 54.78 o 14 6 0 10076.08 9494.67 113.26 o 16 6 0 2964.28 2979.64 53.60 o 18 6 0 2355.11 2294.98 52.71 o 20 6 0 2548.42 2582.96 67.38 o 22 6 0 1292.91 1287.08 60.40 o 24 6 0 1224.78 1344.35 81.00 o 26 6 0 624.18 685.50 65.52 o 1 7 0 1085.87 1215.41 14.38 o 3 7 0 1398.65 1416.69 21.78 o 5 7 0 24.16 31.91 9.17 o 7 7 0 16.68 40.25 9.26 o 9 7 0 2498.54 2555.87 45.20 o 11 7 0 85.66 105.50 14.25 o 13 7 0 80.30 54.43 12.89 o 15 7 0 183.73 142.06 17.17 o 17 7 0 313.80 284.14 23.28 o 19 7 0 8.97 29.59 24.12 o 21 7 0 38.15 18.49 23.36 o 23 7 0 76.78 92.64 30.15 o 25 7 0 83.17 66.99 30.43 o 0 8 0 3255.13 2964.19 37.68 o 2 8 0 3000.76 2903.12 32.40 o 4 8 0 1758.50 1826.16 28.64 o 6 8 0 6206.34 5968.22 68.43 o 8 8 0 1468.75 1469.95 35.47 o 10 8 0 754.32 802.57 31.18 o 12 8 0 337.96 361.10 22.84 o 14 8 0 1673.70 1699.89 44.09 o 16 8 0 1611.46 1663.67 40.57 o 18 8 0 464.39 423.87 41.42 o 20 8 0 1188.18 1227.15 48.06 o 22 8 0 757.34 702.90 50.08 o 24 8 0 266.94 193.57 34.40 o 1 9 0 7.99 19.62 9.14 o 3 9 0 240.74 273.33 17.34 o 5 9 0 71.00 102.82 13.86 o 7 9 0 395.17 396.70 26.33 o 9 9 0 0.02 10.75 12.00 o 11 9 0 5.04 10.95 12.82 o 13 9 0 104.71 55.56 16.00 o 15 9 0 178.54 153.64 21.39 o 17 9 0 169.72 158.00 27.50 o 19 9 0 13.78 -5.45 26.01 o 21 9 0 153.94 94.78 30.26 o 23 9 0 49.71 34.17 50.19 o 0 10 0 1930.28 2053.86 75.72 o 2 10 0 3306.43 3359.46 54.58 o 4 10 0 3922.39 4032.90 58.60 o 6 10 0 767.85 775.27 34.68 o 8 10 0 1108.84 1131.64 37.98 o 10 10 0 834.53 897.11 29.90 o 12 10 0 2278.97 2341.02 50.15 o 14 10 0 1114.44 1143.97 49.37 o 16 10 0 1369.59 1338.59 56.81 o 18 10 0 626.40 633.44 47.16 o 20 10 0 769.47 758.02 53.09 o 1 11 0 86.89 77.46 16.42 o 3 11 0 123.89 125.18 16.92 o 5 11 0 54.13 61.11 16.81 o 7 11 0 602.06 619.32 36.66 o 9 11 0 82.69 63.90 14.52 o 11 11 0 205.51 219.83 46.44 o 13 11 0 0.08 12.72 24.46 o 15 11 0 75.07 116.07 25.94 o 17 11 0 20.71 84.04 28.52 o 19 11 0 7.64 29.72 31.93 o 0 12 0 127.38 128.90 35.30 o 2 12 0 978.81 948.50 37.38 o 4 12 0 1921.35 1979.10 46.74 o 6 12 0 4136.70 4346.09 96.32 o 8 12 0 2517.51 2633.46 93.91 o 10 12 0 1328.39 1400.04 65.55 o 12 12 0 1811.65 1737.75 79.60 o 14 12 0 1654.52 1729.00 78.40 o 16 12 0 681.94 721.72 90.34 o 1 13 0 194.38 163.89 32.93 o 3 13 0 0.18 -12.00 29.88 o 5 13 0 57.11 41.74 40.87 o 7 13 0 90.85 101.46 32.01 o 9 13 0 360.62 339.56 47.34 o 11 13 0 5.91 29.99 37.14 o 13 13 0 11.35 51.14 46.29 o 15 13 0 26.48 23.01 37.21 o 0 14 0 2148.24 2201.58 137.16 o 2 14 0 340.61 318.33 75.60 o 4 14 0 29.76 9.51 64.11 o 6 14 0 181.12 267.50 104.61 o 8 14 0 200.81 175.46 95.79 o 10 14 0 209.30 160.08 41.54 o 1 15 0 29.66 5.25 56.62 o 3 15 0 29.81 37.37 58.06 o 5 15 0 18.02 -21.14 63.76 o -27 1 1 409.81 346.60 47.09 o -25 1 1 2291.92 2267.54 95.32 o -23 1 1 1070.85 984.52 66.42 o -21 1 1 3129.11 3112.43 90.08 o -19 1 1 5179.14 5237.42 112.18 o -17 1 1 4249.08 4239.35 66.16 o -15 1 1 11337.18 11210.84 122.75 o -13 1 1 6947.75 7181.99 63.16 o -11 1 1 15303.81 15092.00 114.60 o -9 1 1 12145.87 12546.91 108.70 o -7 1 1 29866.93 31181.41 265.99 o -5 1 1 21614.62 21426.83 174.97 o -3 1 1 396.71 529.82 14.22 o -1 1 1 68584.66 68742.78 502.71 o 1 1 1 13146.50 14106.08 121.88 o 3 1 1 103093.79 109461.81 868.76 o 5 1 1 41098.11 43001.34 415.42 o 7 1 1 40368.60 41906.98 288.40 o 9 1 1 35323.16 35876.14 243.43 o 11 1 1 15923.57 16908.59 117.79 o 13 1 1 34510.45 33848.30 194.45 o 15 1 1 3645.29 3638.64 57.31 o 17 1 1 3843.07 3958.28 69.00 o 19 1 1 3079.36 3053.91 74.71 o 21 1 1 2629.81 2618.09 83.18 o 23 1 1 1563.55 1594.11 72.75 o 25 1 1 481.72 509.12 50.65 o 27 1 1 1758.68 1912.79 84.43 o -28 2 1 0.01 47.60 31.56 o -26 2 1 88.10 37.79 30.53 o -24 2 1 85.45 40.48 24.97 o -22 2 1 333.90 400.51 50.91 o -20 2 1 104.79 86.93 24.42 o -18 2 1 436.69 393.80 25.14 o -16 2 1 48.80 38.40 12.07 o -14 2 1 1915.60 1937.55 47.81 o -12 2 1 1400.05 1270.75 27.08 o -10 2 1 1870.58 1774.83 26.11 o -8 2 1 17598.21 19795.98 144.76 o -6 2 1 1.03 -12.18 6.09 o -4 2 1 15635.81 16663.98 150.40 o -2 2 1 38796.10 42040.74 293.09 o 0 2 1 22509.43 24493.60 224.54 o 2 2 1 642.73 630.70 12.90 o 4 2 1 6836.15 7178.72 103.08 o 6 2 1 1650.40 2011.65 35.32 o 8 2 1 1510.37 1614.53 27.38 o 10 2 1 49.62 17.69 6.82 o 12 2 1 1.69 -3.32 6.88 o 14 2 1 1054.15 1019.74 27.06 o 16 2 1 78.30 73.33 14.27 o 18 2 1 36.63 24.42 13.71 o 20 2 1 21.31 18.47 15.81 o 22 2 1 0.01 -17.07 18.71 o 24 2 1 6.63 31.62 26.46 o 26 2 1 705.68 787.26 59.20 o 28 2 1 49.33 66.27 33.93 o -27 3 1 194.70 147.23 30.40 o -25 3 1 475.15 495.00 84.48 o -23 3 1 1210.42 1237.66 57.49 o -21 3 1 2282.22 2279.66 62.89 o -19 3 1 1840.68 1784.99 48.79 o -17 3 1 852.44 891.71 32.26 o -15 3 1 5557.73 5210.17 66.93 o -13 3 1 1395.84 1512.43 29.43 o -11 3 1 8742.42 8575.91 69.60 o -9 3 1 7132.29 7363.60 59.72 o -7 3 1 13732.82 14833.42 108.34 o -5 3 1 25383.77 25971.51 213.09 o -3 3 1 18282.65 18606.02 139.66 o -1 3 1 14777.75 14549.20 109.81 o 1 3 1 46100.98 46320.03 415.61 o 3 3 1 6755.40 6398.90 61.08 o 5 3 1 20.08 41.28 9.03 o 7 3 1 30.15 36.79 6.78 o 9 3 1 1451.60 1314.41 20.89 o 11 3 1 914.98 927.76 20.82 o 13 3 1 38.41 30.75 9.72 o 15 3 1 4559.83 4333.29 63.13 o 17 3 1 1820.88 1812.70 52.80 o 19 3 1 2087.25 2090.84 52.96 o 21 3 1 4421.78 4412.89 90.05 o 23 3 1 2088.97 2197.59 71.18 o 25 3 1 852.51 872.64 57.81 o 27 3 1 1263.16 1174.06 58.68 o -26 4 1 40.65 18.40 33.51 o -24 4 1 29.25 51.58 24.60 o -22 4 1 1.59 30.95 18.52 o -20 4 1 674.91 672.74 39.70 o -18 4 1 299.98 324.12 31.69 o -16 4 1 0.18 6.00 11.01 o -14 4 1 1055.35 942.21 26.77 o -12 4 1 657.84 423.98 21.03 o -10 4 1 567.18 549.91 16.39 o -8 4 1 243.29 260.29 12.36 o -6 4 1 13732.87 15239.21 112.11 o -4 4 1 9239.88 10193.18 72.88 o -2 4 1 3459.03 3871.05 35.35 o 0 4 1 2286.58 2599.14 28.72 o 2 4 1 43.94 26.45 7.56 o 4 4 1 3471.91 4253.13 37.78 o 6 4 1 673.66 758.28 17.75 o 8 4 1 20.39 12.68 6.08 o 10 4 1 2.67 -0.40 8.62 o 12 4 1 599.31 556.01 19.40 o 14 4 1 4.25 18.68 9.84 o 16 4 1 455.02 403.84 25.76 o 18 4 1 6.03 7.37 13.57 o 20 4 1 162.17 141.55 21.40 o 22 4 1 7.26 22.58 17.85 o 24 4 1 0.19 3.53 21.11 o 26 4 1 1709.32 1721.27 91.01 o -25 5 1 4159.59 4335.45 118.24 o -23 5 1 1038.91 1154.61 59.31 o -21 5 1 2446.84 2471.19 71.70 o -19 5 1 2848.79 2781.22 65.40 o -17 5 1 3634.11 3697.49 66.53 o -15 5 1 5772.50 5704.12 75.54 o -13 5 1 4755.45 4840.18 64.21 o -11 5 1 7933.25 7568.96 75.99 o -9 5 1 11112.96 11123.13 84.51 o -7 5 1 12629.75 12397.09 80.41 o -5 5 1 34707.00 35510.39 174.37 o -3 5 1 9204.00 8800.31 54.40 o -1 5 1 19762.87 20809.19 130.42 o 1 5 1 8354.91 7962.76 71.16 o 3 5 1 17970.15 18383.39 109.70 o 5 5 1 12952.52 12405.49 82.82 o 7 5 1 8395.69 8364.04 58.99 o 9 5 1 12303.03 12624.60 95.95 o 11 5 1 7625.49 7974.00 84.43 o 13 5 1 11964.88 11258.71 110.20 o 15 5 1 5673.83 5749.15 88.72 o 17 5 1 5408.06 5369.91 82.18 o 19 5 1 1166.46 1202.65 51.33 o 21 5 1 2021.61 2119.27 75.43 o 23 5 1 845.77 815.87 55.71 o 25 5 1 634.47 668.58 52.81 o -26 6 1 8.28 52.74 31.18 o -24 6 1 16.37 30.20 27.26 o -22 6 1 1.72 16.82 23.81 o -20 6 1 254.88 306.00 31.29 o -18 6 1 286.29 303.18 40.07 o -16 6 1 174.06 156.72 18.60 o -14 6 1 122.65 84.36 15.39 o -12 6 1 428.30 444.71 20.73 o -10 6 1 29.18 14.79 8.74 o -8 6 1 89.01 91.59 8.77 o -6 6 1 11.02 31.21 6.89 o -4 6 1 2.13 34.35 5.85 o -2 6 1 115.11 142.54 6.60 o 0 6 1 265.95 335.72 8.50 o 2 6 1 583.62 666.36 13.04 o 4 6 1 1246.73 1431.71 19.94 o 6 6 1 32.52 65.02 10.61 o 8 6 1 127.65 173.85 10.97 o 10 6 1 2217.28 2165.89 37.81 o 12 6 1 37.36 36.42 11.56 o 14 6 1 86.37 84.56 14.70 o 16 6 1 63.15 31.02 14.49 o 18 6 1 17.77 36.30 17.31 o 20 6 1 1280.45 1354.30 65.83 o 22 6 1 139.67 138.70 42.54 o 24 6 1 33.48 35.25 40.48 o 26 6 1 45.85 54.61 32.48 o -25 7 1 552.69 403.49 43.14 o -23 7 1 861.31 976.33 66.63 o -21 7 1 37.03 44.28 28.49 o -19 7 1 4369.07 4490.67 82.05 o -17 7 1 1131.44 1174.23 37.55 o -15 7 1 892.90 912.25 31.46 o -13 7 1 2885.52 2889.63 50.85 o -11 7 1 5248.99 5085.32 59.74 o -9 7 1 4603.82 4450.70 58.42 o -7 7 1 872.97 797.56 22.75 o -5 7 1 4893.89 4913.08 44.33 o -3 7 1 14294.53 14019.48 80.38 o -1 7 1 12004.34 11923.14 65.86 o 1 7 1 8300.24 8334.78 50.22 o 3 7 1 6799.37 6647.95 51.84 o 5 7 1 19269.57 19429.81 106.38 o 7 7 1 9862.61 9967.70 86.63 o 9 7 1 7953.40 7847.39 99.01 o 11 7 1 5068.10 5306.07 66.81 o 13 7 1 2282.45 2219.71 42.00 o 15 7 1 1387.65 1406.55 37.18 o 17 7 1 679.23 615.53 36.43 o 19 7 1 5073.01 5186.95 88.71 o 21 7 1 864.14 945.17 51.95 o 23 7 1 808.36 769.61 52.69 o 25 7 1 754.63 745.07 53.49 o -24 8 1 43.01 -27.40 26.97 o -22 8 1 334.01 302.71 35.65 o -20 8 1 143.28 136.08 25.57 o -18 8 1 58.59 49.08 18.41 o -16 8 1 3.83 -5.37 12.98 o -14 8 1 320.64 301.24 23.69 o -12 8 1 115.69 114.13 21.22 o -10 8 1 181.69 170.84 18.14 o -8 8 1 2248.86 2264.91 40.99 o -6 8 1 2013.74 2061.93 34.04 o -4 8 1 490.99 578.25 16.11 o -2 8 1 332.42 371.85 16.26 o 0 8 1 1924.71 1996.23 20.91 o 2 8 1 1099.09 1157.66 19.82 o 4 8 1 182.45 200.28 14.33 o 6 8 1 2874.74 2934.69 41.29 o 8 8 1 324.56 304.44 19.47 o 10 8 1 122.83 134.83 17.89 o 12 8 1 64.60 46.03 14.98 o 14 8 1 33.27 40.99 14.96 o 16 8 1 73.59 71.56 15.67 o 18 8 1 188.39 234.52 24.53 o 20 8 1 344.33 306.95 30.42 o 22 8 1 463.47 488.92 43.97 o 24 8 1 12.99 5.11 28.10 o -23 9 1 101.51 112.17 42.19 o -21 9 1 37.16 -0.38 29.41 o -19 9 1 900.03 818.26 48.06 o -17 9 1 4118.87 4519.94 97.84 o -15 9 1 1604.98 1563.60 47.64 o -13 9 1 2365.86 2350.36 52.80 o -11 9 1 3484.18 3488.88 66.55 o -9 9 1 1820.36 1822.71 44.38 o -7 9 1 156.52 171.62 18.48 o -5 9 1 1161.32 1256.41 32.00 o -3 9 1 3569.40 3431.04 49.61 o -1 9 1 197.50 197.12 16.27 o 1 9 1 536.42 601.69 16.38 o 3 9 1 2642.30 2736.97 46.67 o 5 9 1 3393.86 3479.49 52.91 o 7 9 1 1764.14 1891.79 48.45 o 9 9 1 1498.61 1454.13 33.49 o 11 9 1 1791.94 1763.92 41.31 o 13 9 1 1151.49 1161.53 37.11 o 15 9 1 2530.88 2539.69 59.87 o 17 9 1 1150.44 1186.88 53.72 o 19 9 1 420.24 367.70 37.74 o 21 9 1 596.04 615.08 56.15 o 23 9 1 491.17 457.12 66.86 o -20 10 1 18.22 54.33 34.64 o -18 10 1 1.15 17.07 27.21 o -16 10 1 72.67 59.46 25.77 o -14 10 1 53.32 29.40 20.79 o 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