#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215709.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_2215709_Fobs loop_ _publ_author_name 'Zhang, Fan' 'Xie, Cheng-Zhi' 'Wang, Xiao-Qing' 'Shen, Guang-Qiu' 'Shen, De-Zhong' _publ_section_title ; Diazidobis(2,2'-bipyridine)cobalt(III) perchlorate ; _journal_coeditor_code XU2329 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2615 _journal_page_last m2616 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.970 _cell_angle_gamma 90.000 _cell_length_a 15.0375 _cell_length_b 8.1402 _cell_length_c 18.9662 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file xu2329Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 23006.04 22407.23 461.26 o 4 0 0 5986.57 6773.53 88.72 o 6 0 0 3602.10 3437.01 54.76 o 8 0 0 4802.14 4823.96 88.23 o 10 0 0 5252.59 5170.71 84.77 o 12 0 0 160.78 173.61 20.64 o 14 0 0 52.19 84.42 30.89 o 16 0 0 1.87 37.51 28.58 o 1 1 0 562.74 563.03 12.00 o 2 1 0 3965.23 4621.27 53.62 o 3 1 0 22469.64 21976.11 227.51 o 4 1 0 4332.36 4586.63 55.97 o 5 1 0 23469.19 23668.97 200.53 o 6 1 0 5.37 0.38 3.88 o 7 1 0 937.52 965.39 17.56 o 8 1 0 1570.57 1516.39 25.86 o 9 1 0 2.83 4.33 4.60 o 10 1 0 58.65 59.03 7.53 o 11 1 0 193.58 200.18 14.70 o 12 1 0 0.31 4.59 10.38 o 13 1 0 101.87 142.75 16.47 o 14 1 0 0.13 1.92 11.98 o 15 1 0 457.46 461.37 32.63 o 16 1 0 19.37 16.30 18.50 o 17 1 0 228.03 249.71 37.33 o 0 2 0 19928.91 20815.85 299.08 o 1 2 0 115.08 143.90 5.85 o 2 2 0 7220.16 7310.13 96.68 o 3 2 0 6024.28 6170.05 114.10 o 4 2 0 316.13 242.27 11.16 o 5 2 0 3206.85 3485.69 51.08 o 6 2 0 2985.19 2862.12 38.66 o 7 2 0 2047.54 2291.32 34.58 o 8 2 0 1415.73 1171.77 21.70 o 9 2 0 847.16 891.79 21.93 o 10 2 0 888.38 908.82 28.36 o 11 2 0 109.85 131.37 14.54 o 12 2 0 666.37 823.84 39.24 o 13 2 0 1.45 2.60 9.01 o 14 2 0 145.87 134.89 17.55 o 15 2 0 90.63 90.20 19.24 o 16 2 0 1.29 13.65 14.43 o 17 2 0 10.97 40.02 17.45 o 1 3 0 1277.11 1272.84 22.38 o 2 3 0 16.23 19.95 5.29 o 3 3 0 389.29 444.65 15.38 o 4 3 0 2258.05 2428.53 46.75 o 5 3 0 1375.84 1408.43 39.05 o 6 3 0 56.30 96.31 10.41 o 7 3 0 3917.06 3546.38 58.19 o 8 3 0 1050.99 1126.96 30.47 o 9 3 0 637.91 547.73 36.33 o 10 3 0 535.25 645.83 40.57 o 11 3 0 727.45 690.63 28.26 o 12 3 0 105.54 156.93 16.99 o 13 3 0 285.51 251.69 31.49 o 14 3 0 106.93 81.45 15.31 o 15 3 0 253.24 319.24 28.19 o 16 3 0 0.61 -12.20 11.09 o 0 4 0 44.57 54.19 9.05 o 1 4 0 1706.27 1820.61 30.53 o 2 4 0 499.04 466.38 13.71 o 3 4 0 86.08 71.95 8.86 o 4 4 0 2092.39 2131.62 35.52 o 5 4 0 212.11 196.25 16.08 o 6 4 0 584.16 541.67 25.02 o 7 4 0 152.79 131.24 25.92 o 8 4 0 681.56 701.12 30.23 o 9 4 0 434.85 470.03 35.03 o 10 4 0 1498.39 1452.79 39.65 o 11 4 0 0.19 2.61 8.95 o 12 4 0 1825.45 1812.58 47.64 o 13 4 0 77.12 46.09 13.24 o 14 4 0 151.80 179.25 20.32 o 15 4 0 64.08 56.62 15.17 o 16 4 0 2.52 9.43 12.72 o 1 5 0 179.05 197.47 14.47 o 2 5 0 44.86 38.16 6.72 o 3 5 0 2461.22 2146.91 39.17 o 4 5 0 190.37 219.16 17.68 o 5 5 0 3879.74 3907.03 74.69 o 6 5 0 0.30 9.70 9.11 o 7 5 0 516.51 541.56 35.64 o 8 5 0 13.73 13.84 10.41 o 9 5 0 534.52 480.50 29.57 o 10 5 0 11.60 -12.06 9.64 o 11 5 0 11.20 -4.68 16.32 o 12 5 0 8.02 13.59 12.13 o 13 5 0 1005.35 907.10 43.77 o 14 5 0 30.93 30.74 16.27 o 15 5 0 245.20 232.85 37.07 o 0 6 0 1402.41 1367.99 81.13 o 1 6 0 24.52 19.86 8.01 o 2 6 0 929.19 902.01 29.08 o 3 6 0 662.05 673.52 29.78 o 4 6 0 389.64 434.86 25.27 o 5 6 0 738.91 596.93 29.53 o 6 6 0 86.76 109.97 16.42 o 7 6 0 362.07 382.62 46.04 o 8 6 0 567.82 579.29 44.19 o 9 6 0 0.16 11.04 15.83 o 10 6 0 336.26 321.52 41.32 o 11 6 0 53.66 60.98 19.07 o 12 6 0 21.61 50.87 16.61 o 13 6 0 96.87 75.57 19.63 o 14 6 0 87.40 120.22 31.60 o 1 7 0 777.06 778.57 81.20 o 2 7 0 488.95 512.63 64.30 o 3 7 0 195.38 216.32 20.66 o 4 7 0 31.20 15.46 10.68 o 5 7 0 75.10 64.14 14.10 o 6 7 0 94.54 118.63 17.63 o 7 7 0 773.23 786.40 53.17 o 8 7 0 1.98 18.64 12.41 o 9 7 0 77.32 83.89 22.67 o 10 7 0 30.14 44.55 16.41 o 11 7 0 6.25 4.25 13.34 o 12 7 0 1.76 9.56 14.02 o 1 8 0 230.44 264.53 40.32 o 2 8 0 1143.43 1169.44 112.01 o 3 8 0 14.86 17.78 18.34 o 4 8 0 60.91 60.22 15.07 o 5 8 0 75.97 52.42 15.08 o 6 8 0 67.44 52.63 15.33 o 7 8 0 11.71 -1.96 11.66 o 8 8 0 37.94 39.55 14.69 o 9 8 0 22.71 19.11 16.35 o 10 8 0 118.18 147.98 23.27 o 2 9 0 23.22 14.27 22.32 o 3 9 0 231.42 248.47 32.15 o 4 9 0 159.09 153.06 35.83 o 5 9 0 147.11 135.05 26.90 o 6 9 0 80.49 74.47 23.56 o 7 9 0 181.25 143.08 23.37 o -17 0 1 290.35 285.34 55.14 o -15 0 1 10.26 19.10 24.63 o -13 0 1 170.65 218.49 34.78 o -11 0 1 1680.39 1647.41 41.55 o -9 0 1 988.92 911.49 27.50 o -7 0 1 86.83 79.68 9.25 o -5 0 1 34.05 41.97 6.98 o -3 0 1 39873.57 39178.77 1176.49 o 3 0 1 2884.22 2523.86 37.81 o 5 0 1 202.96 165.45 10.24 o 7 0 1 12397.15 12294.38 160.43 o 9 0 1 516.57 517.45 21.64 o 11 0 1 401.01 382.08 21.61 o 13 0 1 199.41 176.02 23.76 o 15 0 1 104.84 41.61 32.82 o 17 0 1 331.90 428.54 63.94 o -17 1 1 15.54 43.75 22.06 o -16 1 1 115.34 79.99 59.61 o -15 1 1 0.16 1.67 12.29 o -14 1 1 22.42 16.47 12.29 o -13 1 1 1088.65 1164.34 34.92 o -12 1 1 528.57 544.77 24.73 o -11 1 1 15.79 13.20 8.75 o -10 1 1 775.18 709.79 17.72 o -9 1 1 0.24 1.34 4.58 o -8 1 1 2045.37 1858.78 34.25 o -7 1 1 3665.61 3942.99 44.09 o -6 1 1 387.77 364.27 9.67 o -5 1 1 555.43 660.11 12.07 o -4 1 1 6807.14 6906.77 70.72 o -3 1 1 6384.35 6847.97 89.53 o -2 1 1 7016.37 6956.34 76.74 o -1 1 1 396.30 486.81 13.47 o 0 1 1 35643.71 35198.80 700.98 o 1 1 1 4369.42 4860.76 62.68 o 2 1 1 15165.20 16088.50 167.37 o 3 1 1 38283.91 37619.43 340.22 o 4 1 1 135.83 186.19 6.37 o 5 1 1 3410.51 3429.16 37.31 o 6 1 1 23.47 14.37 3.92 o 7 1 1 96.35 167.07 8.69 o 8 1 1 469.86 460.76 13.34 o 9 1 1 31.22 30.19 6.05 o 10 1 1 970.98 923.23 20.53 o 11 1 1 19.33 21.18 7.74 o 12 1 1 64.74 63.94 13.85 o 13 1 1 3.96 1.28 9.16 o 14 1 1 323.16 326.91 35.01 o 15 1 1 0.64 -3.43 12.12 o 16 1 1 127.01 142.50 28.40 o 17 1 1 7.52 24.16 19.82 o -17 2 1 103.42 118.32 40.59 o -16 2 1 0.10 7.07 14.05 o -15 2 1 782.12 775.08 34.01 o -14 2 1 59.25 41.20 12.40 o -13 2 1 304.11 297.03 21.39 o -12 2 1 260.93 230.70 24.46 o -11 2 1 27.48 10.87 8.73 o -10 2 1 43.48 33.28 9.68 o -9 2 1 198.42 280.93 13.14 o -8 2 1 1763.54 1610.32 28.71 o -7 2 1 10368.60 9686.17 102.59 o -6 2 1 1511.95 1349.48 22.81 o -5 2 1 17101.95 17324.24 189.41 o -4 2 1 89.37 96.29 8.60 o -3 2 1 608.30 603.79 17.72 o -2 2 1 3406.76 3587.13 53.73 o -1 2 1 778.99 899.59 15.13 o 0 2 1 14885.23 15721.68 189.65 o 1 2 1 1377.83 1469.74 21.63 o 2 2 1 547.40 518.77 14.98 o 3 2 1 2958.91 3028.64 74.22 o 4 2 1 1286.55 1551.88 23.51 o 5 2 1 7958.18 8045.86 85.03 o 6 2 1 1516.86 1613.70 26.87 o 7 2 1 164.61 233.56 11.09 o 8 2 1 3851.39 4057.82 53.99 o 9 2 1 759.92 531.32 17.80 o 10 2 1 7.36 1.32 7.43 o 11 2 1 47.18 43.73 10.87 o 12 2 1 507.12 604.50 34.80 o 13 2 1 276.36 258.57 20.84 o 14 2 1 35.91 11.42 10.63 o 15 2 1 332.19 337.68 32.25 o 16 2 1 52.40 23.08 14.96 o 17 2 1 331.72 289.18 30.42 o -17 3 1 0.03 9.80 15.24 o -16 3 1 13.02 19.57 12.68 o -15 3 1 1.73 6.97 10.98 o -14 3 1 48.44 30.36 12.03 o -13 3 1 69.30 73.47 13.76 o -12 3 1 1057.38 967.81 44.07 o -11 3 1 274.98 279.31 30.01 o -10 3 1 5196.38 5480.05 85.28 o -9 3 1 53.58 39.66 9.82 o -8 3 1 2761.88 2747.57 50.74 o -7 3 1 103.46 81.03 10.05 o -6 3 1 1899.10 1801.23 36.22 o -5 3 1 135.13 139.17 12.71 o -4 3 1 1057.10 1103.61 28.57 o -3 3 1 302.93 299.87 10.55 o -2 3 1 4880.21 4712.67 51.60 o -1 3 1 55.79 57.64 5.57 o 0 3 1 44.76 40.09 5.21 o 1 3 1 72.04 104.35 6.86 o 2 3 1 508.19 437.91 15.91 o 3 3 1 50.24 58.13 5.36 o 4 3 1 2210.09 1913.85 44.37 o 5 3 1 3745.04 4344.39 72.69 o 6 3 1 284.48 276.07 15.39 o 7 3 1 86.57 77.80 10.57 o 8 3 1 1040.31 928.76 30.39 o 9 3 1 251.75 283.82 21.66 o 10 3 1 910.97 864.82 39.34 o 11 3 1 103.54 71.01 13.49 o 12 3 1 3118.27 3371.23 65.94 o 13 3 1 12.58 -8.03 8.81 o 14 3 1 327.55 328.91 27.38 o 15 3 1 5.97 4.75 11.07 o 16 3 1 0.29 14.33 12.52 o -16 4 1 0.72 14.64 13.90 o -15 4 1 737.41 699.46 35.00 o -14 4 1 3.03 -5.16 10.09 o -13 4 1 1637.08 1567.67 45.46 o -12 4 1 41.11 52.02 17.24 o -11 4 1 219.15 242.52 20.04 o -10 4 1 242.30 259.59 19.47 o -9 4 1 413.56 441.89 26.18 o -8 4 1 16.33 23.11 10.54 o -7 4 1 370.70 385.62 23.59 o -6 4 1 236.76 210.51 17.04 o -5 4 1 2962.83 2980.51 64.38 o -4 4 1 5.34 4.35 4.55 o -3 4 1 5669.01 5796.78 66.07 o -2 4 1 222.11 278.62 11.22 o -1 4 1 350.65 307.90 11.90 o 0 4 1 8.29 28.03 5.34 o 1 4 1 232.51 278.39 13.33 o 2 4 1 1266.37 1272.57 24.12 o 3 4 1 929.51 742.46 27.97 o 4 4 1 355.79 272.30 9.46 o 5 4 1 1644.55 1377.36 37.01 o 6 4 1 269.76 231.34 19.75 o 7 4 1 3565.40 3490.04 112.87 o 8 4 1 237.05 265.98 20.96 o 9 4 1 1292.53 1349.31 42.30 o 10 4 1 15.34 24.24 11.89 o 11 4 1 201.02 206.38 18.99 o 12 4 1 1.50 -0.29 9.64 o 13 4 1 163.43 159.38 18.41 o 14 4 1 75.63 90.29 16.70 o 15 4 1 70.55 53.96 15.55 o 16 4 1 10.43 11.77 13.71 o -15 5 1 12.37 19.27 16.09 o -14 5 1 28.79 50.97 17.19 o -13 5 1 41.63 18.89 16.84 o -12 5 1 207.61 218.86 24.51 o -11 5 1 53.25 49.81 14.13 o -10 5 1 197.04 181.84 24.23 o -9 5 1 240.14 276.98 23.42 o -8 5 1 2027.03 2048.58 54.22 o -7 5 1 107.89 118.74 16.27 o -6 5 1 698.02 642.26 79.82 o -5 5 1 4.63 1.65 7.83 o -4 5 1 150.34 106.20 13.68 o -3 5 1 1830.49 1849.94 35.50 o -2 5 1 92.05 120.39 9.42 o -1 5 1 107.10 136.42 10.18 o 0 5 1 2044.81 1964.00 35.09 o 1 5 1 360.96 324.57 14.06 o 2 5 1 3640.89 3747.46 53.98 o 3 5 1 55.58 95.76 10.98 o 4 5 1 1980.49 2002.00 47.97 o 5 5 1 1001.65 1018.12 34.06 o 6 5 1 134.11 102.19 15.03 o 7 5 1 129.70 138.91 16.86 o 8 5 1 152.96 183.74 32.48 o 9 5 1 309.73 244.94 22.86 o 10 5 1 784.72 866.61 38.56 o 11 5 1 65.13 46.89 19.35 o 12 5 1 412.25 356.56 29.51 o 13 5 1 13.42 2.26 13.81 o 14 5 1 100.72 96.76 20.15 o 15 5 1 11.69 4.74 15.65 o -14 6 1 184.31 216.32 27.57 o -13 6 1 158.59 155.13 23.47 o -12 6 1 110.10 124.59 35.13 o -11 6 1 85.59 77.19 17.50 o -10 6 1 66.64 56.08 14.43 o -9 6 1 121.73 96.27 16.72 o -8 6 1 429.05 399.26 34.78 o -7 6 1 338.04 262.03 22.95 o -6 6 1 134.56 151.16 17.78 o -5 6 1 1654.71 1554.39 45.45 o -4 6 1 0.61 0.48 8.46 o -3 6 1 2256.87 2325.73 53.96 o -2 6 1 49.40 89.89 21.59 o -1 6 1 81.70 99.94 10.68 o 0 6 1 159.16 167.90 12.58 o 1 6 1 240.42 271.13 14.88 o 2 6 1 81.20 101.26 13.03 o 3 6 1 70.86 80.50 24.50 o 4 6 1 30.22 53.68 12.77 o 5 6 1 2986.75 3146.65 68.42 o 6 6 1 47.07 32.53 11.29 o 7 6 1 646.17 686.44 49.93 o 8 6 1 8.15 22.19 11.55 o 9 6 1 9.24 11.31 11.37 o 10 6 1 21.44 13.24 12.73 o 11 6 1 2.74 16.37 12.62 o 12 6 1 80.08 72.30 18.09 o 13 6 1 90.84 73.63 19.01 o -12 7 1 78.52 82.89 27.04 o -11 7 1 136.47 129.42 22.07 o -10 7 1 758.94 781.24 41.42 o -9 7 1 1.38 -7.82 11.16 o -8 7 1 234.45 231.00 24.41 o -7 7 1 132.98 100.35 22.82 o -6 7 1 1.10 0.40 9.81 o -5 7 1 802.13 814.45 35.88 o -4 7 1 11.30 3.46 9.49 o -3 7 1 205.54 224.90 20.70 o -2 7 1 1735.01 1835.85 92.52 o -1 7 1 627.80 727.83 112.17 o 0 7 1 2993.05 3186.10 103.08 o 1 7 1 0.84 5.48 17.91 o 2 7 1 1764.76 1889.82 50.71 o 3 7 1 157.33 154.92 23.63 o 4 7 1 209.23 224.83 21.38 o 5 7 1 79.11 82.05 19.11 o 6 7 1 25.49 59.27 14.49 o 7 7 1 40.45 17.73 13.74 o 8 7 1 225.00 231.30 24.77 o 9 7 1 8.24 7.84 12.70 o 10 7 1 377.37 359.88 31.15 o 11 7 1 90.70 105.22 20.51 o 12 7 1 22.17 25.86 27.58 o -10 8 1 7.59 11.37 14.81 o -9 8 1 9.90 5.79 12.81 o -8 8 1 62.04 33.35 14.35 o -7 8 1 280.17 339.31 29.20 o -6 8 1 22.07 6.79 11.92 o -5 8 1 333.82 336.08 27.22 o -4 8 1 31.29 33.97 13.27 o -3 8 1 24.22 32.35 14.54 o -2 8 1 13.10 -5.32 12.27 o -1 8 1 1003.72 1064.39 67.57 o 1 8 1 2.77 6.81 19.42 o 2 8 1 48.79 90.15 21.04 o 3 8 1 862.07 973.78 68.20 o 4 8 1 25.93 9.56 11.35 o 5 8 1 71.86 67.97 17.90 o 6 8 1 10.64 4.69 11.23 o 7 8 1 373.49 396.24 36.87 o 8 8 1 101.60 68.83 17.98 o 9 8 1 245.50 230.76 26.91 o 10 8 1 1.50 -11.86 13.07 o -7 9 1 5.41 13.04 14.84 o -6 9 1 5.06 6.74 13.84 o -5 9 1 123.42 113.98 25.17 o -4 9 1 1.15 11.62 17.04 o -3 9 1 22.46 2.74 15.96 o -2 9 1 117.66 51.83 28.35 o 2 9 1 6.68 28.08 24.12 o 3 9 1 36.23 27.23 31.30 o 4 9 1 34.54 31.04 26.33 o 5 9 1 54.90 73.96 23.14 o 6 9 1 8.80 9.05 14.66 o 7 9 1 77.74 41.15 17.14 o -18 0 2 210.03 136.16 43.54 o -16 0 2 430.27 356.41 56.62 o -14 0 2 47.36 74.98 29.50 o -12 0 2 540.73 640.69 27.28 o -10 0 2 819.77 809.20 54.95 o -8 0 2 8394.16 7970.90 112.54 o -6 0 2 2757.51 2671.81 64.72 o -4 0 2 1238.85 1399.50 25.87 o -2 0 2 1138.86 875.99 16.62 o 2 0 2 45260.88 44830.83 587.42 o 4 0 2 1845.44 1717.61 31.41 o 6 0 2 1638.71 1803.52 35.96 o 8 0 2 478.02 413.17 18.52 o 10 0 2 5842.73 5374.64 88.64 o 12 0 2 308.88 377.41 29.86 o 14 0 2 24.15 27.89 26.61 o 16 0 2 611.82 624.90 69.55 o -17 1 2 77.59 105.88 27.30 o -16 1 2 42.00 58.49 22.58 o -15 1 2 337.37 330.46 28.59 o -14 1 2 0.06 -13.33 11.76 o -13 1 2 498.83 507.37 35.94 o -12 1 2 239.21 318.63 20.12 o -11 1 2 1564.32 1625.46 33.27 o -10 1 2 137.79 135.74 13.06 o -9 1 2 365.09 420.13 16.34 o -8 1 2 1898.37 2062.44 36.92 o -7 1 2 2024.87 2144.09 28.41 o -6 1 2 1284.21 1199.58 22.33 o -5 1 2 11537.75 11894.49 136.86 o -4 1 2 23423.10 23769.91 219.80 o -3 1 2 21245.62 21722.87 261.78 o -2 1 2 6362.68 6610.06 73.70 o -1 1 2 5259.38 5278.97 67.35 o 0 1 2 153.64 232.25 10.89 o 1 1 2 168.41 204.11 5.91 o 2 1 2 5373.92 5207.13 48.52 o 3 1 2 58.33 55.19 4.57 o 4 1 2 678.34 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