#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231903.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_2231903_Fobs loop_ _publ_author_name 'Dayani, Milad' 'Ghaemi, Akbar' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; Bis(\m-azido-\k^2^N^1^:N^1^)bis{(acetato-\k^2^O,O')[2,4,6-tris(2-pyridyl)-1,3,5-triazine-\k^3^N^2^,N^1^,N^6^]lead(II)} ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1419 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.739 _cell_angle_beta 70.928 _cell_angle_gamma 70.100 _cell_length_a 8.5529 _cell_length_b 11.0080 _cell_length_c 11.8617 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb6410Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.95 _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 6985.54 6914.43 144.97 o 2 0 0 2248.71 2325.19 78.12 o 3 0 0 1506.08 1448.06 49.14 o 4 0 0 3441.80 3101.08 86.88 o 5 0 0 7599.00 7888.48 130.95 o 6 0 0 1316.46 1320.42 44.02 o 7 0 0 773.78 779.73 44.70 o 8 0 0 3353.95 3529.07 260.08 o 9 0 0 5403.08 5478.62 358.92 o -9 1 0 4008.06 3921.70 296.74 o -8 1 0 6397.84 6229.12 360.08 o -7 1 0 4282.42 4236.35 107.33 o -6 1 0 275.02 261.14 27.00 o -5 1 0 3413.77 3302.76 158.91 o -4 1 0 13080.52 13070.18 285.60 o -3 1 0 10215.56 10026.74 174.70 o -2 1 0 85.05 97.45 9.90 o -1 1 0 1849.65 1873.44 43.67 o 1 1 0 24089.33 22816.72 594.24 o 2 1 0 6226.16 6279.79 212.35 o 3 1 0 1211.47 1352.24 66.73 o 4 1 0 2688.73 2589.75 88.13 o 5 1 0 12160.80 12198.24 263.09 o 6 1 0 6013.02 6169.69 225.18 o 7 1 0 1075.90 1266.55 137.70 o 8 1 0 407.15 622.36 106.51 o 9 1 0 3171.17 3145.46 265.29 o 10 1 0 3279.68 3401.92 296.07 o -9 2 0 1647.57 1942.64 206.06 o -8 2 0 3886.57 4138.24 228.10 o -7 2 0 5256.08 1271.36 2057.52 o -6 2 0 3185.38 3082.54 137.98 o -5 2 0 7.94 10.91 7.94 o -4 2 0 3548.99 3497.45 95.87 o -3 2 0 13678.55 13378.64 319.03 o -2 2 0 10397.43 10268.49 201.59 o -1 2 0 5435.80 5540.79 101.02 o 0 2 0 4281.20 4185.17 163.01 o 1 2 0 14885.73 14449.52 276.36 o 2 2 0 8893.94 8619.63 274.51 o 3 2 0 1320.84 1292.47 88.62 o 4 2 0 2249.15 2636.35 111.87 o 5 2 0 7331.03 7603.10 236.82 o 6 2 0 10996.74 11663.63 338.26 o 7 2 0 6095.16 6443.89 343.24 o 8 2 0 132.93 83.87 42.98 o 9 2 0 744.40 869.32 135.16 o 10 2 0 4010.94 3897.49 318.59 o -8 3 0 1925.50 1818.52 139.32 o -7 3 0 3606.82 3493.56 182.72 o -6 3 0 4039.36 4178.86 186.02 o -5 3 0 1774.10 1837.55 111.61 o -4 3 0 882.81 894.34 56.05 o -3 3 0 12002.90 12360.70 252.97 o -2 3 0 16696.03 16714.17 302.38 o -1 3 0 5213.69 4935.59 105.50 o 0 3 0 1176.15 1280.73 91.76 o 1 3 0 6160.30 6241.64 171.77 o 2 3 0 8516.05 8346.89 190.06 o 3 3 0 10335.27 10761.79 357.81 o 4 3 0 1361.43 1434.71 107.83 o 5 3 0 3164.56 3534.66 148.56 o 6 3 0 7733.53 7972.23 264.66 o 7 3 0 8882.47 9363.15 430.07 o 8 3 0 1746.45 1818.95 183.41 o 9 3 0 104.91 199.40 65.18 o 10 3 0 1611.22 1776.73 210.96 o -8 4 0 339.34 329.22 56.29 o -7 4 0 2114.72 2159.52 141.48 o -6 4 0 2533.15 2484.87 169.52 o -5 4 0 5941.21 5842.86 211.54 o -4 4 0 543.91 571.32 45.35 o -3 4 0 7246.22 7401.33 179.90 o -2 4 0 16502.06 16224.99 336.17 o -1 4 0 16973.38 16723.48 560.30 o 0 4 0 3256.26 3311.01 179.85 o 1 4 0 262.52 289.86 48.79 o 2 4 0 16964.47 16866.76 342.89 o 3 4 0 11891.77 11444.83 266.85 o 4 4 0 9502.73 2006.66 4034.94 o 5 4 0 656.25 751.71 86.65 o 6 4 0 3511.48 3590.69 222.98 o 7 4 0 7228.69 7954.36 388.80 o 8 4 0 4909.88 5298.29 328.03 o 9 4 0 1633.53 1706.16 190.47 o 10 4 0 73.44 67.26 34.75 o -7 5 0 1546.01 1459.71 115.40 o -6 5 0 4528.40 4442.32 195.97 o -5 5 0 9502.08 9510.09 292.85 o -4 5 0 2945.42 2973.50 127.69 o -3 5 0 1.45 4.75 6.39 o -2 5 0 3566.86 3386.70 95.19 o -1 5 0 14404.03 13966.36 564.24 o 0 5 0 8514.58 8566.36 357.56 o 1 5 0 620.05 629.07 35.56 o 2 5 0 790.89 760.07 69.05 o 3 5 0 12332.65 12029.84 278.58 o 4 5 0 12503.73 2768.51 6330.89 o 5 5 0 8856.57 9076.47 156.29 o 6 5 0 146.92 140.49 42.54 o 7 5 0 3961.72 4168.71 266.56 o 8 5 0 4838.18 5101.67 322.85 o 9 5 0 3703.64 3872.20 297.60 o 10 5 0 149.62 128.17 56.97 o -7 6 0 1118.85 945.35 160.01 o -6 6 0 1360.12 1389.29 187.85 o -5 6 0 3266.96 3257.37 148.05 o -4 6 0 11313.00 11245.26 304.45 o -3 6 0 1263.52 1246.67 76.35 o -2 6 0 64.32 70.36 31.74 o -1 6 0 6257.50 6165.74 386.43 o 0 6 0 11638.70 12191.00 486.79 o 1 6 0 8000.37 8293.01 204.20 o 2 6 0 3087.32 3287.36 139.99 o 3 6 0 4216.95 4402.72 222.41 o 4 6 0 12355.64 4840.66 5929.90 o 5 6 0 4937.09 4906.72 128.76 o 6 6 0 790.55 778.82 34.80 o 7 6 0 633.94 545.85 91.43 o 8 6 0 3373.64 3499.90 261.84 o 9 6 0 5176.52 5528.15 361.23 o 10 6 0 2142.25 2023.25 226.45 o -6 7 0 137.07 134.48 63.24 o -5 7 0 2158.98 2281.41 238.59 o -4 7 0 7348.60 7379.31 371.32 o -3 7 0 2625.34 2720.11 235.59 o -2 7 0 821.65 942.21 128.16 o -1 7 0 1120.79 1159.94 96.18 o 0 7 0 9138.37 9571.62 435.94 o 1 7 0 5437.70 5515.27 149.60 o 2 7 0 5924.99 6066.46 179.24 o 3 7 0 14.46 12.78 12.69 o 4 7 0 2217.78 2253.50 143.48 o 5 7 0 9077.24 9020.91 385.02 o 6 7 0 3309.30 3326.21 97.32 o 7 7 0 117.50 137.21 17.06 o 8 7 0 854.35 827.87 121.53 o 9 7 0 3930.67 4444.35 321.74 o -6 8 0 546.26 575.09 134.61 o -5 8 0 83.80 14.87 55.44 o -4 8 0 2421.76 2672.74 257.45 o -3 8 0 6145.81 6587.32 406.37 o -2 8 0 2499.35 2691.56 238.34 o -1 8 0 263.34 239.24 65.91 o 0 8 0 1552.07 1634.00 170.16 o 1 8 0 12926.63 12764.85 546.90 o 2 8 0 7565.46 7507.60 212.75 o 3 8 0 4077.98 4113.25 186.58 o 4 8 0 1395.59 1447.17 111.85 o 5 8 0 2026.99 2128.17 154.98 o 6 8 0 14132.19 13295.70 334.45 o 7 8 0 2632.85 2726.85 116.59 o 8 8 0 6.89 -13.03 27.68 o 9 8 0 1239.89 1333.10 167.45 o -5 9 0 632.05 598.10 127.36 o -4 9 0 533.24 643.29 136.94 o -3 9 0 4157.24 4325.76 337.27 o -2 9 0 4729.28 4728.61 342.31 o -1 9 0 1503.49 1408.70 174.29 o 0 9 0 8.66 64.21 39.09 o 1 9 0 5883.51 5780.69 354.67 o 2 9 0 14104.21 14808.02 565.62 o 3 9 0 7469.14 7456.82 230.43 o 4 9 0 1169.11 1164.24 100.42 o 5 9 0 47.02 49.67 24.74 o 6 9 0 6509.06 6103.02 203.13 o 7 9 0 3250.97 3229.86 140.74 o 8 9 0 1062.80 1166.58 145.64 o 9 9 0 85.97 100.85 56.52 o -4 10 0 160.46 89.95 59.90 o -3 10 0 274.61 180.65 69.17 o -2 10 0 3799.56 3978.15 326.67 o -1 10 0 4723.74 4621.28 341.97 o 0 10 0 2083.72 2400.21 236.06 o 1 10 0 440.71 395.07 93.83 o 2 10 0 6009.75 6175.68 179.26 o 3 10 0 7194.82 7628.89 238.23 o 4 10 0 2652.27 2590.21 158.11 o 5 10 0 869.01 885.04 97.09 o 6 10 0 797.25 756.90 99.49 o 7 10 0 4907.68 4595.40 186.03 o 8 10 0 3348.23 3178.93 249.71 o 9 10 0 528.04 532.80 105.35 o -3 11 0 9.68 107.12 67.16 o -2 11 0 860.39 968.96 163.55 o -1 11 0 3405.02 3510.15 314.03 o 0 11 0 2743.05 2897.50 274.47 o 1 11 0 1194.29 1347.69 179.38 o 2 11 0 692.80 635.64 120.75 o 3 11 0 4138.03 4358.75 164.56 o 4 11 0 4192.22 4256.01 178.33 o 5 11 0 1755.10 1819.67 143.65 o 6 11 0 311.98 308.55 63.91 o 7 11 0 1945.12 1823.09 115.34 o 8 11 0 3312.97 3291.54 255.57 o 9 11 0 2264.65 2107.18 218.34 o -2 12 0 102.30 69.19 31.47 o -1 12 0 2920.53 3075.90 309.33 o 0 12 0 3297.65 3420.69 316.60 o 1 12 0 3466.60 3601.62 320.58 o 2 12 0 422.17 290.80 93.11 o 3 12 0 2032.15 1969.86 231.73 o 4 12 0 3354.96 3809.65 327.50 o 5 12 0 3544.48 3508.80 172.67 o 6 12 0 259.73 238.66 54.26 o 7 12 0 246.73 255.48 61.42 o 8 12 0 2644.07 2532.88 223.91 o 0 13 0 2550.10 2810.64 302.63 o 1 13 0 4919.59 5326.15 421.05 o 2 13 0 2223.26 2250.69 262.42 o 3 13 0 0.12 -10.28 27.80 o 5 13 0 2682.29 3076.82 311.47 o 6 13 0 2677.03 3233.71 322.59 o -6 -13 1 83.95 63.19 40.49 o -5 -13 1 1824.80 1824.60 237.34 o -4 -13 1 3872.25 3986.40 354.08 o -3 -13 1 3981.61 4002.58 351.02 o -2 -13 1 450.77 381.73 104.32 o -1 -13 1 1182.32 1314.96 199.46 o 0 -13 1 3407.81 3365.06 328.69 o -8 -12 1 3660.50 3555.52 269.76 o -7 -12 1 2642.17 2735.93 217.70 o -6 -12 1 538.85 464.33 58.61 o -5 -12 1 15.53 12.15 22.31 o -4 -12 1 2308.44 2888.18 285.11 o -3 -12 1 5172.45 5928.28 416.86 o -2 -12 1 2588.60 2910.32 282.56 o -1 -12 1 40.19 64.83 48.43 o 0 -12 1 1636.05 1524.48 205.13 o 1 -12 1 3566.02 3635.13 332.44 o 2 -12 1 2326.58 2463.75 277.79 o -8 -11 1 1992.31 1936.81 194.75 o -7 -11 1 5829.52 5769.67 332.09 o -6 -11 1 3199.53 2963.14 150.23 o -5 -11 1 690.82 754.63 92.32 o -4 -11 1 286.05 354.37 57.60 o -3 -11 1 3632.78 3922.96 162.37 o -2 -11 1 4741.43 4886.81 353.78 o -1 -11 1 696.99 808.72 137.92 o 0 -11 1 188.49 275.34 86.18 o 1 -11 1 3103.26 3322.74 300.93 o 2 -11 1 4749.33 4779.85 375.42 o 3 -11 1 2233.60 2351.71 267.50 o -9 -10 1 801.62 819.02 135.99 o -8 -10 1 654.75 468.83 94.40 o -7 -10 1 2602.01 2531.36 208.02 o -6 -10 1 6208.11 6302.42 225.70 o -5 -10 1 2483.20 2437.45 172.37 o -4 -10 1 977.56 1060.60 100.49 o -3 -10 1 1182.85 1307.26 86.15 o -2 -10 1 6998.51 7274.12 420.00 o -1 -10 1 3916.86 4328.29 314.70 o 0 -10 1 853.93 909.08 141.34 o 1 -10 1 497.31 541.82 113.95 o 2 -10 1 3546.80 3595.97 302.63 o 3 -10 1 5346.44 5534.43 402.12 o 4 -10 1 1674.15 1760.87 223.64 o -9 -9 1 1267.61 1363.82 178.06 o -8 -9 1 393.16 370.43 84.51 o -7 -9 1 1132.84 1205.89 80.77 o -6 -9 1 4120.01 3996.99 164.42 o -5 -9 1 19506.92 18657.64 639.89 o -4 -9 1 1424.47 1448.71 117.96 o -3 -9 1 169.69 146.00 32.23 o -2 -9 1 3802.23 4014.50 149.00 o -1 -9 1 4490.18 4614.95 305.70 o 0 -9 1 4278.46 4265.79 300.51 o 1 -9 1 599.65 698.75 118.41 o 2 -9 1 1151.90 1369.32 174.60 o 3 -9 1 4213.49 4386.08 333.28 o 4 -9 1 4684.93 3907.63 329.07 o 5 -9 1 833.07 751.49 146.86 o -9 -8 1 4656.65 4826.41 343.39 o -8 -8 1 2346.53 1977.83 195.85 o -7 -8 1 17.43 42.43 36.39 o -6 -8 1 925.76 930.70 68.43 o -5 -8 1 6655.71 6341.92 300.95 o -4 -8 1 4762.47 4776.51 234.17 o -3 -8 1 1687.91 1711.34 81.67 o -2 -8 1 2073.43 2109.75 147.15 o -1 -8 1 4601.14 4794.60 297.69 o 0 -8 1 12863.36 13034.74 558.43 o 1 -8 1 4265.94 4637.22 302.05 o 2 -8 1 466.93 466.06 90.86 o 3 -8 1 989.75 1089.40 149.66 o 4 -8 1 5756.35 5530.43 375.33 o 5 -8 1 3028.42 3064.02 284.92 o 6 -8 1 301.23 296.50 91.36 o -9 -7 1 2864.34 3019.16 263.03 o -8 -7 1 5823.32 5853.39 354.67 o -7 -7 1 3843.97 3188.13 436.38 o -6 -7 1 317.41 340.53 37.08 o -5 -7 1 3259.71 3284.51 109.74 o -4 -7 1 8906.73 8549.53 340.44 o -3 -7 1 5096.60 4949.25 164.00 o -2 -7 1 120.28 111.94 17.13 o -1 -7 1 3999.56 4595.29 165.52 o 0 -7 1 8928.82 8861.14 411.66 o 1 -7 1 12054.80 13196.28 545.31 o 2 -7 1 5283.38 5026.13 447.43 o 3 -7 1 542.08 513.05 84.11 o 4 -7 1 3129.43 3101.08 119.30 o 5 -7 1 4251.55 4244.70 324.45 o 6 -7 1 2167.49 2289.50 242.46 o 7 -7 1 243.18 332.13 63.47 o -9 -6 1 853.05 960.12 144.54 o -8 -6 1 5561.80 5724.84 348.67 o -7 -6 1 8204.60 8774.72 422.91 o -6 -6 1 699.31 688.11 31.50 o -5 -6 1 1286.53 1331.47 61.44 o -4 -6 1 5412.48 5811.09 261.02 o -3 -6 1 10822.27 10423.98 256.49 o -2 -6 1 9020.64 9159.92 216.41 o -1 -6 1 523.61 591.76 29.66 o 0 -6 1 4263.34 4745.60 260.82 o 1 -6 1 5905.62 5464.88 290.14 o 2 -6 1 9360.38 9237.47 374.22 o 3 -6 1 1014.88 1010.49 50.77 o 4 -6 1 1354.82 1419.15 80.75 o 5 -6 1 4335.67 4204.73 168.86 o 6 -6 1 2262.17 2375.04 133.16 o 7 -6 1 6512.16 6187.52 271.34 o -9 -5 1 83.33 41.35 27.55 o -8 -5 1 2892.04 2910.38 239.92 o -7 -5 1 7443.09 7653.45 389.01 o -6 -5 1 5760.53 5807.87 303.63 o -5 -5 1 88.60 108.10 15.86 o -4 -5 1 1898.83 2070.71 86.70 o -3 -5 1 11198.04 11252.93 270.51 o -2 -5 1 15695.57 15016.64 425.80 o -1 -5 1 6715.87 6795.48 256.01 o 0 -5 1 397.72 408.77 29.02 o 1 -5 1 7058.85 6724.00 553.56 o 2 -5 1 10673.18 10576.12 214.01 o 3 -5 1 8189.43 8157.04 190.93 o 4 -5 1 194.87 203.56 26.09 o 5 -5 1 1519.28 1407.91 92.09 o 6 -5 1 3228.57 3200.94 158.45 o 7 -5 1 3717.90 3790.90 150.40 o 8 -5 1 672.56 776.09 143.09 o -9 -4 1 663.40 611.61 115.26 o -8 -4 1 40.43 46.35 33.17 o -7 -4 1 4283.88 4274.29 273.27 o -6 -4 1 8661.07 9133.57 406.10 o -5 -4 1 3305.81 3243.56 138.97 o -4 -4 1 40.38 60.53 11.92 o -3 -4 1 2816.53 2593.41 108.91 o -2 -4 1 17568.14 16980.29 352.14 o -1 -4 1 14209.32 14066.66 755.15 o 0 -4 1 3426.17 3475.43 189.99 o 1 -4 1 1321.08 1397.65 52.94 o 2 -4 1 13442.67 13463.28 310.18 o 3 -4 1 12494.14 12211.88 253.40 o 4 -4 1 5709.79 5578.19 157.10 o 5 -4 1 72.50 95.97 23.24 o 6 -4 1 1066.36 1101.90 88.28 o 7 -4 1 3883.93 3920.58 148.64 o 8 -4 1 2172.44 2269.11 369.35 o -9 -3 1 4319.57 4555.61 330.31 o -8 -3 1 291.07 244.46 67.36 o -7 -3 1 1238.58 1316.91 144.08 o -6 -3 1 9616.87 10006.91 430.00 o -5 -3 1 10931.75 11166.22 626.01 o -4 -3 1 5776.75 5950.50 262.19 o -3 -3 1 2482.51 2821.29 87.45 o -2 -3 1 9106.83 9191.25 469.68 o -1 -3 1 25447.28 24297.81 468.89 o 0 -3 1 2150.93 2035.53 62.40 o 1 -3 1 1250.37 1439.64 117.59 o 2 -3 1 4297.97 4551.51 110.39 o 3 -3 1 14439.94 14873.98 284.97 o 4 -3 1 16354.10 16418.35 429.93 o 5 -3 1 3444.29 3654.94 129.21 o 6 -3 1 48.70 47.94 20.60 o 7 -3 1 2661.44 2532.57 148.55 o 8 -3 1 4338.80 4094.08 208.48 o 9 -3 1 1354.30 1514.48 174.04 o -9 -2 1 4538.73 5225.54 355.40 o -8 -2 1 782.04 895.35 126.58 o -7 -2 1 94.83 157.93 49.29 o -6 -2 1 5616.77 6010.68 309.34 o -5 -2 1 18868.04 19154.43 435.10 o -4 -2 1 3924.57 3598.52 188.51 o -3 -2 1 17936.03 18174.97 555.10 o -2 -2 1 99.21 143.65 14.18 o -1 -2 1 6678.50 6613.01 210.93 o 0 -2 1 26243.28 24223.94 627.29 o 1 -2 1 280.93 400.43 36.22 o 2 -2 1 6.00 17.00 7.59 o 3 -2 1 4851.88 4907.64 124.56 o 4 -2 1 17116.23 16979.67 327.64 o 5 -2 1 9887.18 10018.01 238.01 o 6 -2 1 1765.58 1804.33 82.71 o 7 -2 1 259.63 58.73 111.34 o 8 -2 1 3101.37 3204.99 243.26 o 9 -2 1 5111.26 5085.01 338.99 o -9 -1 1 3007.20 3163.33 271.51 o -8 -1 1 4199.10 4345.51 298.41 o -7 -1 1 1874.64 1964.76 176.81 o -6 -1 1 6.50 16.66 22.07 o -5 -1 1 5704.06 5588.94 159.78 o -4 -1 1 15435.46 13929.52 705.73 o -3 -1 1 13041.16 12966.27 265.78 o -2 -1 1 8692.95 8935.35 178.26 o -1 -1 1 7525.35 7555.01 126.89 o 0 -1 1 23890.51 21148.39 2191.07 o 1 -1 1 20073.26 19387.41 368.36 o 2 -1 1 15328.90 15109.12 256.16 o 3 -1 1 641.20 707.59 38.23 o 4 -1 1 4779.67 4793.12 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