#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226599.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_2226599_Fobs loop_ _publ_author_name 'Zhao, Jiong-Peng' 'Liu, Fu-Chen' _publ_section_title ; Poly[aqua(\m~1,1~-azido)(\m-3H-1,2,3-triazolo[4,5-b]pyridin-3-olato)cobalt(II)] ; _journal_coeditor_code NC2187 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m847 _journal_volume 66 _journal_year 2010 _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 113.080 _cell_angle_gamma 90.000 _cell_length_a 7.0891 _cell_length_b 10.1220 _cell_length_c 12.6850 _exptl_crystal_F_000 507.78 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file nc2187Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.44 _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 4439.17 4941.14 26.16 o 3 0 0 32560.25 37161.55 391.11 o 4 0 0 3892.07 4749.13 78.37 o 5 0 0 9334.82 9766.79 262.80 o 6 0 0 925.00 1014.36 58.34 o 7 0 0 2729.77 2780.33 104.99 o 1 1 0 16301.58 17596.04 88.30 o 2 1 0 10393.58 11590.22 70.40 o 3 1 0 4122.99 4774.78 44.18 o 4 1 0 8222.48 9504.83 128.39 o 5 1 0 17.65 37.86 6.35 o 6 1 0 2649.85 2845.15 57.52 o 7 1 0 815.39 861.23 35.24 o 0 2 0 64.00 88.03 2.46 o 1 2 0 9.19 14.67 2.47 o 2 2 0 191.41 221.73 5.84 o 3 2 0 243.44 292.16 14.73 o 4 2 0 31.25 46.93 5.67 o 5 2 0 14.43 27.14 5.85 o 6 2 0 3.95 -0.18 4.63 o 7 2 0 18.03 18.64 12.60 o 1 3 0 5096.85 5725.73 58.92 o 2 3 0 531.61 490.09 6.57 o 3 3 0 1278.53 1474.59 29.05 o 4 3 0 1705.05 1931.30 36.49 o 5 3 0 131.13 136.46 10.44 o 6 3 0 1098.33 1278.55 39.42 o 7 3 0 573.74 598.38 26.76 o 0 4 0 9231.91 10187.55 114.67 o 1 4 0 857.67 971.14 13.31 o 2 4 0 1126.65 1152.39 16.67 o 3 4 0 7205.57 7876.71 103.21 o 4 4 0 62.92 64.42 6.41 o 5 4 0 1246.36 1472.48 47.69 o 6 4 0 713.81 747.72 26.90 o 7 4 0 183.96 206.44 17.83 o 1 5 0 1833.01 2052.92 29.85 o 2 5 0 190.00 200.99 6.94 o 3 5 0 181.38 197.58 10.11 o 4 5 0 361.48 388.26 13.87 o 5 5 0 77.49 91.30 10.05 o 6 5 0 254.19 268.81 17.54 o 7 5 0 119.37 109.58 13.91 o 0 6 0 1102.53 1064.49 36.65 o 1 6 0 0.42 3.43 2.55 o 2 6 0 2.68 2.34 3.12 o 3 6 0 357.20 370.78 9.65 o 4 6 0 114.06 117.04 9.44 o 5 6 0 2.70 19.90 7.72 o 6 6 0 327.72 377.88 21.46 o 1 7 0 638.46 610.15 13.42 o 2 7 0 398.32 406.79 13.47 o 3 7 0 447.66 482.10 13.60 o 4 7 0 645.74 745.29 23.19 o 5 7 0 1.06 17.82 8.71 o 6 7 0 260.09 345.51 22.34 o 0 8 0 37.19 69.31 10.73 o 1 8 0 9.06 13.55 4.73 o 2 8 0 282.62 328.52 12.86 o 3 8 0 8.31 24.11 5.65 o 4 8 0 316.08 374.54 21.85 o 5 8 0 20.23 34.62 8.83 o 1 9 0 930.88 1035.34 23.01 o 2 9 0 93.75 94.47 7.38 o 3 9 0 292.76 319.60 14.93 o 4 9 0 389.08 410.19 19.09 o 5 9 0 8.47 7.00 11.61 o 0 10 0 2014.12 2127.04 90.93 o 1 10 0 246.13 251.66 11.55 o 2 10 0 569.22 553.84 21.34 o 3 10 0 1492.49 1618.42 70.38 o 4 10 0 11.69 10.80 10.29 o 1 11 0 602.17 613.41 21.51 o 2 11 0 243.32 257.04 15.72 o 3 11 0 106.73 103.99 18.18 o 0 12 0 150.12 187.31 20.88 o -7 1 1 35.39 48.67 11.13 o -6 1 1 1804.23 1780.24 40.33 o -5 1 1 702.61 707.17 25.79 o -4 1 1 705.96 703.06 13.57 o -3 1 1 8508.32 8107.55 66.89 o -2 1 1 391.45 386.20 4.78 o -1 1 1 4243.03 4110.23 47.74 o 1 1 1 654.09 572.92 5.76 o 2 1 1 868.40 791.91 14.63 o 3 1 1 2042.57 2068.19 30.33 o 4 1 1 16.92 14.31 3.47 o 5 1 1 442.07 429.35 18.65 o 6 1 1 400.14 383.14 21.30 o 7 1 1 50.82 49.18 12.47 o -7 2 1 1526.74 1449.24 46.83 o -6 2 1 380.14 412.57 17.84 o -5 2 1 427.91 434.64 14.98 o -4 2 1 3112.90 3067.23 64.35 o -3 2 1 164.11 134.08 5.50 o -2 2 1 448.94 418.32 5.97 o -1 2 1 5486.56 5296.75 36.67 o 0 2 1 368.67 327.16 6.12 o 1 2 1 1153.85 1056.50 15.02 o 2 2 1 2744.36 2556.55 35.62 o 3 2 1 1991.47 1919.34 32.10 o 4 2 1 1856.15 1875.84 58.04 o 5 2 1 153.06 157.39 10.45 o 6 2 1 1703.43 1651.32 40.35 o 7 2 1 440.67 452.23 27.79 o -7 3 1 34.83 42.89 10.19 o -6 3 1 204.75 202.91 13.70 o -5 3 1 328.97 349.81 14.01 o -4 3 1 3.22 13.51 6.03 o -3 3 1 2086.23 2012.48 19.07 o -2 3 1 490.20 442.42 7.52 o -1 3 1 639.73 656.30 7.53 o 0 3 1 4461.06 4241.45 59.06 o 1 3 1 2.40 7.79 2.58 o 2 3 1 1846.31 1816.11 18.86 o 3 3 1 786.60 756.34 16.11 o 4 3 1 343.37 332.82 12.35 o 5 3 1 276.33 280.45 13.67 o 6 3 1 2.15 10.21 6.79 o 7 3 1 46.85 33.33 11.11 o -7 4 1 71.37 75.46 12.07 o -6 4 1 359.63 379.74 18.50 o -5 4 1 65.83 72.24 8.19 o -4 4 1 1224.62 1216.15 25.12 o -3 4 1 776.03 827.12 11.90 o -2 4 1 192.85 140.05 4.14 o -1 4 1 3666.87 3745.33 37.97 o 0 4 1 0.91 12.79 1.94 o 1 4 1 2203.20 2158.45 41.61 o 2 4 1 1019.41 1039.47 13.57 o 3 4 1 1635.73 1694.93 29.31 o 4 4 1 670.79 687.72 19.17 o 5 4 1 54.65 61.54 8.52 o 6 4 1 514.25 536.86 23.34 o 7 4 1 22.88 43.61 22.09 o -7 5 1 26.98 57.28 11.71 o -6 5 1 1084.31 1097.89 34.79 o -5 5 1 481.27 474.13 17.44 o -4 5 1 62.52 45.17 6.39 o -3 5 1 4959.78 4884.12 52.16 o -2 5 1 908.68 936.22 14.61 o -1 5 1 1841.79 1700.35 21.16 o 0 5 1 10541.85 10608.08 94.48 o 1 5 1 19.92 40.65 5.68 o 2 5 1 3050.05 3060.79 46.92 o 3 5 1 3958.02 3985.52 58.40 o 4 5 1 159.85 169.55 10.67 o 5 5 1 1727.57 1858.02 44.97 o 6 5 1 417.16 408.55 21.27 o -6 6 1 554.33 547.85 36.65 o -5 6 1 566.54 562.09 20.45 o -4 6 1 3005.59 3044.76 54.09 o -3 6 1 22.89 15.16 3.17 o -2 6 1 3325.31 3221.92 39.81 o -1 6 1 1466.80 1419.59 23.91 o 0 6 1 1975.08 1874.84 25.56 o 1 6 1 2862.20 2823.56 35.51 o 2 6 1 29.95 28.65 3.57 o 3 6 1 2846.88 2810.85 47.32 o 4 6 1 521.14 499.46 17.24 o 5 6 1 190.03 208.48 19.03 o 6 6 1 754.99 762.69 30.80 o -6 7 1 37.98 70.84 18.71 o -5 7 1 17.45 43.44 9.84 o -4 7 1 5.56 18.32 7.03 o -3 7 1 101.56 94.77 5.93 o -2 7 1 19.07 32.49 6.75 o -1 7 1 355.19 345.84 10.00 o 0 7 1 98.49 86.29 6.14 o 1 7 1 303.86 296.49 9.33 o 2 7 1 257.36 264.21 8.95 o 3 7 1 38.80 38.49 7.55 o 4 7 1 122.00 126.45 10.11 o 5 7 1 72.74 85.42 11.17 o 6 7 1 32.54 51.92 11.61 o -5 8 1 59.89 78.11 12.37 o -4 8 1 665.64 705.85 22.72 o -3 8 1 35.86 45.70 5.71 o -2 8 1 321.45 321.48 10.82 o -1 8 1 550.41 507.15 14.32 o 0 8 1 307.83 305.28 10.09 o 1 8 1 235.28 223.10 9.39 o 2 8 1 1.13 3.89 3.81 o 3 8 1 220.13 222.92 11.49 o 4 8 1 54.65 66.07 10.24 o 5 8 1 2.84 14.62 7.84 o -5 9 1 381.26 358.95 23.50 o -4 9 1 87.75 100.13 12.91 o -3 9 1 1731.57 1620.20 44.12 o -2 9 1 146.75 134.33 8.54 o -1 9 1 616.63 559.11 16.92 o 0 9 1 2079.12 1994.01 48.22 o 1 9 1 16.36 9.76 5.13 o 2 9 1 1279.46 1218.17 35.77 o 3 9 1 915.84 877.58 26.42 o 4 9 1 228.76 254.89 23.15 o -4 10 1 287.25 263.87 18.54 o -3 10 1 92.68 93.48 15.38 o -2 10 1 443.61 393.68 14.39 o -1 10 1 613.01 545.41 16.61 o 0 10 1 167.76 162.72 10.18 o 1 10 1 730.10 675.40 20.59 o 2 10 1 17.15 23.74 9.87 o 3 10 1 312.47 316.89 20.99 o 4 10 1 178.29 136.25 20.83 o -3 11 1 92.16 120.66 14.08 o -2 11 1 109.61 130.00 18.26 o -1 11 1 72.10 80.06 9.97 o 0 11 1 365.57 363.66 16.89 o 1 11 1 2.40 15.85 8.30 o 2 11 1 94.64 112.54 13.59 o 0 12 1 3.22 19.68 13.36 o -8 0 2 5.46 13.81 14.18 o -7 0 2 7.63 20.31 16.46 o -6 0 2 103.27 338.26 101.98 o -5 0 2 21.19 30.88 6.11 o -4 0 2 161.70 403.86 119.91 o -3 0 2 1925.20 1796.36 87.16 o -2 0 2 2233.29 2094.40 57.66 o -1 0 2 1458.73 1433.28 23.73 o 0 0 2 6675.25 6397.98 59.34 o 1 0 2 782.06 841.34 29.32 o 2 0 2 2248.17 2201.56 68.10 o 3 0 2 3687.92 3432.42 125.03 o 4 0 2 14.17 36.82 16.37 o 5 0 2 2010.90 2083.69 84.94 o 6 0 2 167.14 163.99 32.33 o 7 0 2 182.29 166.92 24.64 o -8 1 2 12.89 55.34 13.91 o -7 1 2 102.76 137.23 30.75 o -6 1 2 0.96 4.45 4.93 o -5 1 2 10.74 20.10 3.93 o -4 1 2 211.97 245.21 20.82 o -3 1 2 170.51 274.39 15.65 o -2 1 2 2582.04 2734.56 35.64 o -1 1 2 696.20 678.47 6.05 o 0 1 2 958.64 943.61 12.06 o 2 1 2 1114.87 1071.34 16.74 o 3 1 2 904.20 845.23 16.83 o 4 1 2 174.59 176.71 8.98 o 5 1 2 28.82 37.53 6.75 o 6 1 2 503.99 487.44 24.49 o 7 1 2 132.89 129.38 17.00 o -8 2 2 12.82 23.98 16.81 o -7 2 2 1.00 26.41 10.69 o -6 2 2 35.54 59.96 8.93 o -5 2 2 70.52 62.88 7.61 o -4 2 2 11.68 125.56 16.10 o -3 2 2 27.07 192.16 18.79 o -2 2 2 402.92 438.19 11.15 o -1 2 2 1058.14 1128.48 12.12 o 0 2 2 3632.37 3555.50 44.74 o 1 2 2 2515.77 2482.74 22.51 o 2 2 2 1458.35 1461.87 23.09 o 3 2 2 965.32 987.52 22.06 o 4 2 2 1.27 13.37 9.71 o 5 2 2 231.23 215.51 12.34 o 6 2 2 104.83 102.03 11.92 o 7 2 2 36.96 45.95 12.35 o -7 3 2 1377.33 1368.65 41.45 o -6 3 2 330.27 282.43 14.29 o -5 3 2 151.16 198.81 18.32 o -4 3 2 5161.63 5009.15 63.81 o -3 3 2 209.37 212.26 9.17 o -2 3 2 3031.59 2831.37 30.36 o -1 3 2 6474.18 6146.14 42.63 o 0 3 2 4667.10 4726.77 72.33 o 1 3 2 686.52 963.94 16.66 o 2 3 2 526.93 478.26 10.75 o 3 3 2 2135.03 2588.28 56.43 o 4 3 2 768.56 691.10 19.49 o 5 3 2 16.31 42.75 7.86 o 6 3 2 1240.49 1244.84 36.47 o 7 3 2 40.62 48.63 13.35 o -7 4 2 6.09 3.34 6.38 o -6 4 2 1307.91 1384.19 45.17 o -5 4 2 667.07 665.94 19.58 o -4 4 2 1151.99 1197.87 23.96 o -3 4 2 4249.45 4187.65 150.12 o -2 4 2 10.52 4.26 1.63 o -1 4 2 3077.64 3194.53 66.64 o 0 4 2 5861.82 5421.13 64.86 o 1 4 2 32.90 50.30 2.66 o 2 4 2 5199.01 5239.53 61.76 o 3 4 2 835.05 853.21 24.40 o 4 4 2 389.36 447.80 15.89 o 5 4 2 831.33 970.51 51.58 o 6 4 2 78.32 105.07 13.74 o -7 5 2 58.27 65.04 13.88 o -6 5 2 109.81 114.04 11.71 o -5 5 2 84.50 116.75 9.80 o -4 5 2 2.82 14.21 4.50 o -3 5 2 41.07 48.33 4.12 o -2 5 2 99.32 72.15 3.63 o -1 5 2 0.86 18.60 3.66 o 0 5 2 148.32 131.62 5.42 o 1 5 2 1.35 32.65 4.02 o 2 5 2 72.59 62.02 5.94 o 3 5 2 26.06 31.88 5.65 o 4 5 2 295.50 295.97 13.91 o 5 5 2 1.39 5.37 6.64 o 6 5 2 175.30 179.20 18.04 o -7 6 2 3.29 13.47 13.30 o -6 6 2 211.58 257.26 18.62 o -5 6 2 95.87 86.79 9.05 o -3 6 2 978.75 953.44 30.73 o -2 6 2 501.48 458.96 10.00 o -1 6 2 841.76 925.12 21.46 o 0 6 2 1790.12 1654.19 22.77 o 1 6 2 130.67 153.60 10.40 o 2 6 2 658.08 661.86 22.83 o 3 6 2 1403.51 1301.96 29.16 o 4 6 2 2.80 21.57 11.48 o 5 6 2 700.28 752.43 28.78 o 6 6 2 82.78 86.96 13.45 o -6 7 2 237.52 220.06 19.11 o -5 7 2 614.15 637.50 26.06 o -4 7 2 2615.48 2572.87 79.69 o -3 7 2 61.21 85.25 5.71 o -2 7 2 1308.62 1337.66 30.43 o -1 7 2 1835.34 1749.73 27.27 o 0 7 2 661.20 738.93 28.18 o 1 7 2 1984.55 1905.33 29.00 o 2 7 2 195.69 196.00 7.96 o 3 7 2 1797.86 1883.56 38.74 o 4 7 2 396.71 414.77 18.68 o 5 7 2 5.46 22.22 12.95 o -6 8 2 1067.87 1131.95 44.93 o -5 8 2 146.99 168.87 29.02 o -4 8 2 523.42 545.85 22.88 o -3 8 2 1617.74 1533.20 41.80 o -2 8 2 0.94 20.02 6.87 o -1 8 2 1688.03 1638.51 30.95 o 0 8 2 752.97 798.34 18.66 o 1 8 2 128.49 122.06 6.90 o 2 8 2 750.95 768.98 24.01 o 3 8 2 362.19 376.76 15.86 o 4 8 2 118.14 106.12 10.97 o 5 8 2 555.54 599.51 38.61 o -5 9 2 239.38 229.94 18.17 o -4 9 2 281.61 276.61 17.40 o -3 9 2 100.45 125.60 11.45 o -2 9 2 778.64 725.42 18.50 o -1 9 2 5.63 65.50 10.76 o 0 9 2 431.36 356.07 16.36 o 1 9 2 387.39 418.25 13.53 o 2 9 2 205.92 201.13 10.50 o 3 9 2 173.02 176.35 16.59 o 4 9 2 17.75 35.50 12.45 o -4 10 2 305.60 313.29 19.85 o -3 10 2 392.43 395.40 16.47 o -2 10 2 29.86 31.91 8.31 o -1 10 2 409.45 395.47 16.86 o 0 10 2 287.46 324.52 14.57 o 1 10 2 16.60 16.44 8.40 o 2 10 2 288.56 322.99 16.95 o 3 10 2 104.82 137.33 15.77 o -3 11 2 6.84 24.70 22.24 o -2 11 2 505.39 518.66 24.24 o -1 11 2 239.28 266.75 15.46 o 0 11 2 308.09 317.47 17.85 o 1 11 2 357.24 394.16 25.25 o 2 11 2 14.81 32.32 13.50 o -8 1 3 200.55 181.80 17.98 o -7 1 3 92.44 89.36 10.63 o -6 1 3 750.66 680.94 16.91 o -5 1 3 140.29 156.67 6.91 o -4 1 3 2233.34 2151.62 29.86 o -3 1 3 1547.85 1490.85 16.96 o -2 1 3 145.55 129.88 5.04 o -1 1 3 7602.99 7188.69 41.31 o 0 1 3 377.71 365.94 3.66 o 1 1 3 231.13 195.76 3.88 o 2 1 3 2998.77 2914.40 35.82 o 3 1 3 54.14 73.28 9.96 o 4 1 3 74.12 59.22 4.82 o 5 1 3 646.19 627.07 24.93 o 6 1 3 7.29 18.49 10.97 o -8 2 3 364.05 300.80 21.71 o -7 2 3 1230.12 1228.42 35.93 o -6 2 3 97.10 100.51 11.87 o -5 2 3 833.99 797.78 21.25 o -4 2 3 1437.39 1417.52 19.76 o -3 2 3 1009.95 964.50 17.92 o -2 2 3 79.30 58.66 1.90 o -1 2 3 677.04 677.71 13.69 o 0 2 3 961.08 801.53 19.82 o 1 2 3 89.03 68.30 2.59 o 2 2 3 186.63 211.39 5.70 o 3 2 3 1821.98 1695.43 29.55 o 4 2 3 418.18 451.03 14.70 o 5 2 3 133.63 130.03 11.07 o 6 2 3 1105.82 1126.59 40.58 o -8 3 3 160.34 155.25 18.20 o -7 3 3 78.38 95.55 12.39 o -6 3 3 869.67 885.99 26.29 o -5 3 3 26.47 28.57 3.82 o -4 3 3 2012.66 1966.76 28.81 o -3 3 3 1010.74 991.26 14.71 o -2 3 3 856.68 858.97 12.43 o -1 3 3 4494.19 4246.72 61.17 o 0 3 3 10.88 19.87 2.80 o 1 3 3 1935.45 1788.84 27.70 o 2 3 3 898.75 810.56 21.05 o 3 3 3 228.89 237.51 13.05 o 4 3 3 204.25 205.83 11.27 o 5 3 3 29.02 39.50 7.75 o 6 3 3 27.16 37.51 9.13 o -7 4 3 128.75 142.46 13.83 o -6 4 3 24.15 38.28 8.08 o -5 4 3 1.00 15.87 5.53 o -4 4 3 166.33 159.18 7.75 o -3 4 3 99.43 110.96 5.02 o -2 4 3 300.80 316.32 9.57 o -1 4 3 777.70 779.39 22.48 o 0 4 3 271.92 336.90 9.07 o 1 4 3 1.51 7.17 2.14 o 2 4 3 425.43 459.11 15.92 o 3 4 3 3.25 14.13 7.35 o 4 4 3 91.25 97.34 9.62 o 5 4 3 109.50 108.19 12.29 o 6 4 3 127.82 113.15 12.60 o -7 5 3 27.27 41.38 14.30 o -6 5 3 184.14 197.94 15.03 o -5 5 3 283.07 303.70 13.48 o -4 5 3 273.70 211.95 7.56 o -3 5 3 1227.08 1093.96 22.97 o -2 5 3 770.56 833.14 13.41 o -1 5 3 1878.44 1580.37 26.99 o 0 5 3 2815.55 2764.85 49.77 o 1 5 3 612.83 684.05 12.79 o 2 5 3 3500.47 3384.35 55.73 o 3 5 3 2120.99 2104.46 44.57 o 4 5 3 80.22 94.14 9.60 o 5 5 3 2173.94 2290.04 70.09 o 6 5 3 82.67 98.57 13.78 o -7 6 3 675.64 686.04 36.14 o -6 6 3 289.20 312.87 21.43 o -5 6 3 262.90 236.18 15.81 o -4 6 3 2572.63 2566.68 79.04 o -3 6 3 26.21 44.74 5.56 o -2 6 3 2053.85 2065.35 27.23 o -1 6 3 2964.76 3196.77 51.97 o 0 6 3 1242.15 1141.09 18.98 o 1 6 3 3004.98 2954.30 39.14 o 2 6 3 19.12 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