#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180988 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206860.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_2206860_Fobs loop_ _publ_author_name 'Li, Jia-Ming' 'Jiang, Yi-Min' 'Wang, Yan-Fei' 'Liang, Da-Wen' _publ_section_title ; Di-\m-azido-\k^4^N:N-bis{aqua[2-(2-pyridylmethylideneamino)ethanesulfonato-\k^3^N,N',O]nickel(II)} dihydrate ; _journal_coeditor_code BR6217 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2160 _journal_page_last m2162 _journal_volume 61 _journal_year 2005 _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 110.503 _cell_angle_gamma 90.000 _cell_length_a 15.6693 _cell_length_b 10.4272 _cell_length_c 17.1803 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file br6217Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.27 _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 3 0 0 162.78 180.48 11.68 o 4 0 0 86247.26 83956.52 236.26 o 5 0 0 5525.85 5275.79 80.75 o 6 0 0 293.84 230.10 27.05 o 7 0 0 3024.94 3033.37 58.05 o 8 0 0 1848.79 2002.36 73.36 o 9 0 0 6195.87 6098.39 799.51 o 10 0 0 3392.70 3261.51 78.29 o 11 0 0 292.05 281.24 27.80 o 12 0 0 11.30 25.33 13.68 o 13 0 0 183.77 212.08 61.55 o 14 0 0 3088.49 3044.25 217.01 o 15 0 0 3200.65 3635.59 232.01 o 16 0 0 291.41 382.73 95.49 o 17 0 0 178.22 97.85 55.24 o 18 0 0 94.51 165.72 59.97 o 19 0 0 2324.25 2950.61 280.94 o 2 1 0 12.71 16.02 5.54 o 3 1 0 160.77 198.90 11.46 o 4 1 0 20515.06 20600.26 70.18 o 5 1 0 1001.83 946.84 19.32 o 6 1 0 10121.54 10329.28 59.82 o 7 1 0 7562.08 7960.00 67.42 o 8 1 0 3034.93 3039.47 50.09 o 9 1 0 761.45 732.96 24.81 o 10 1 0 1126.30 1101.22 38.53 o 11 1 0 836.11 812.53 34.89 o 12 1 0 146.87 111.69 16.11 o 13 1 0 21.18 35.97 19.77 o 14 1 0 616.01 619.49 60.24 o 15 1 0 746.85 655.34 83.41 o 16 1 0 6.16 37.20 52.87 o 17 1 0 99.99 72.98 26.05 o 18 1 0 18.80 91.57 49.63 o 0 2 0 106961.46 98126.10 18251.32 o 1 2 0 256.37 294.15 12.61 o 2 2 0 136.11 173.95 19.29 o 3 2 0 387.84 390.77 18.87 o 4 2 0 4638.45 4149.88 70.62 o 5 2 0 7055.40 7079.93 92.09 o 6 2 0 320.30 268.48 20.62 o 7 2 0 2133.05 2090.63 49.57 o 8 2 0 1086.87 1096.43 39.02 o 9 2 0 17573.04 17895.11 211.34 o 10 2 0 2971.16 3022.58 72.82 o 11 2 0 279.55 229.56 21.16 o 12 2 0 1.98 28.54 16.56 o 13 2 0 5371.56 5772.14 133.72 o 14 2 0 1555.95 1455.48 63.34 o 15 2 0 2387.89 2582.85 105.15 o 16 2 0 57.09 13.09 46.56 o 17 2 0 2.65 83.45 38.83 o 18 2 0 8.92 58.55 34.33 o 1 3 0 16398.63 15858.33 180.65 o 2 3 0 9010.99 9155.53 128.25 o 3 3 0 12080.06 11459.48 84.20 o 4 3 0 92.57 172.62 20.33 o 5 3 0 28.66 36.06 16.86 o 6 3 0 5909.40 5552.29 102.18 o 7 3 0 1086.43 1138.52 53.73 o 8 3 0 9268.06 9487.42 122.35 o 9 3 0 2879.18 2903.67 63.67 o 10 3 0 2067.41 2163.09 59.00 o 11 3 0 5156.24 5387.49 109.18 o 12 3 0 536.26 616.50 45.41 o 13 3 0 7062.53 6905.85 189.91 o 14 3 0 377.72 358.41 38.97 o 15 3 0 3664.47 3827.49 127.51 o 16 3 0 3.16 20.23 33.92 o 17 3 0 1686.17 1741.39 169.69 o 18 3 0 77.00 139.82 54.45 o 0 4 0 155.19 80.28 25.38 o 1 4 0 1589.12 1507.83 37.58 o 2 4 0 780.28 575.46 30.44 o 3 4 0 477.23 450.94 22.33 o 4 4 0 6.27 15.79 11.40 o 5 4 0 155.30 204.31 19.72 o 6 4 0 10317.69 10401.76 105.26 o 7 4 0 5490.11 5280.37 170.43 o 8 4 0 60.55 74.07 19.03 o 9 4 0 178.64 154.45 29.14 o 10 4 0 1047.06 865.63 114.82 o 11 4 0 3636.47 3771.78 115.19 o 12 4 0 1342.20 1377.71 132.09 o 13 4 0 2100.26 2196.78 111.46 o 14 4 0 356.13 183.21 53.14 o 15 4 0 72.64 34.52 32.80 o 16 4 0 40.65 55.98 17.23 o 17 4 0 600.28 445.73 64.15 o 18 4 0 3.09 152.72 47.39 o 1 5 0 421.90 406.70 33.15 o 2 5 0 9573.23 9427.17 114.50 o 3 5 0 1613.39 1430.51 43.74 o 4 5 0 159.52 145.68 13.77 o 5 5 0 71.22 76.36 23.46 o 6 5 0 8441.56 8573.94 117.11 o 7 5 0 23.49 19.33 9.75 o 8 5 0 485.98 489.25 41.72 o 9 5 0 2448.73 2450.33 90.69 o 10 5 0 2766.07 2899.83 102.74 o 11 5 0 788.44 848.85 60.18 o 12 5 0 162.96 165.97 38.49 o 13 5 0 2034.27 1929.47 94.15 o 14 5 0 573.55 522.01 60.04 o 15 5 0 31.96 74.20 26.53 o 16 5 0 450.97 265.65 45.56 o 17 5 0 541.66 648.04 119.45 o 0 6 0 19466.49 19385.84 308.83 o 1 6 0 33.14 47.99 18.75 o 2 6 0 24225.32 23403.92 251.77 o 3 6 0 2453.74 2368.98 84.63 o 4 6 0 1246.37 1267.64 53.93 o 5 6 0 1065.87 1041.89 39.19 o 6 6 0 1927.25 1838.57 49.13 o 7 6 0 8700.58 8829.90 121.55 o 8 6 0 4431.20 4576.50 101.15 o 9 6 0 273.23 182.99 26.67 o 10 6 0 328.21 394.14 53.01 o 11 6 0 2215.59 2291.71 104.90 o 12 6 0 533.38 593.72 60.15 o 13 6 0 268.74 198.39 60.71 o 14 6 0 107.35 77.55 30.84 o 15 6 0 1.76 52.60 23.56 o 16 6 0 142.50 118.40 65.11 o 17 6 0 1874.37 1883.21 96.55 o 1 7 0 385.28 369.32 34.19 o 2 7 0 37.94 22.40 13.65 o 3 7 0 2197.53 2144.49 70.62 o 4 7 0 730.62 668.72 37.41 o 5 7 0 60.51 43.09 13.80 o 6 7 0 215.74 228.24 22.63 o 7 7 0 6152.37 6133.88 112.06 o 8 7 0 60.46 70.01 24.31 o 9 7 0 942.20 905.27 70.69 o 10 7 0 202.79 260.40 45.13 o 11 7 0 620.41 642.67 90.14 o 12 7 0 759.68 829.97 77.14 o 13 7 0 64.41 84.10 33.53 o 14 7 0 10.09 59.61 33.38 o 15 7 0 165.82 161.74 33.59 o 16 7 0 569.84 507.43 73.50 o 0 8 0 2302.80 2246.69 104.63 o 1 8 0 71.67 64.63 17.10 o 2 8 0 9063.13 9133.67 201.01 o 3 8 0 73.36 36.77 16.38 o 4 8 0 142.73 148.09 32.04 o 5 8 0 647.36 610.67 55.44 o 6 8 0 3334.05 3363.39 73.40 o 7 8 0 1213.80 1288.39 72.95 o 8 8 0 5710.09 5840.92 206.69 o 9 8 0 317.92 446.71 48.17 o 10 8 0 1044.48 1186.73 84.58 o 11 8 0 1701.95 1860.46 127.52 o 12 8 0 696.78 810.02 119.56 o 13 8 0 14.93 74.92 31.69 o 14 8 0 141.88 127.95 66.24 o 15 8 0 237.73 155.19 39.42 o 1 9 0 557.97 501.38 39.28 o 2 9 0 247.41 329.22 31.33 o 3 9 0 2008.65 2053.84 66.18 o 4 9 0 3326.83 3278.08 116.97 o 5 9 0 526.26 504.94 48.21 o 6 9 0 303.49 278.65 29.42 o 7 9 0 542.62 525.45 70.15 o 8 9 0 2315.55 2453.95 107.07 o 9 9 0 6.83 57.64 28.19 o 10 9 0 1069.56 1098.11 88.68 o 11 9 0 1584.14 1604.86 105.90 o 12 9 0 562.71 669.43 120.59 o 13 9 0 829.87 1006.02 91.68 o 14 9 0 14.36 4.59 29.02 o 0 10 0 51.11 68.76 30.28 o 1 10 0 356.36 320.71 30.37 o 2 10 0 65.32 49.96 21.13 o 3 10 0 22.55 60.00 21.25 o 4 10 0 1844.80 1951.85 95.15 o 5 10 0 107.77 85.41 18.64 o 6 10 0 158.60 115.86 36.31 o 7 10 0 141.75 193.66 55.42 o 8 10 0 869.41 897.86 125.51 o 9 10 0 9.53 -31.23 44.60 o 10 10 0 359.42 497.75 71.01 o 11 10 0 447.99 419.36 126.19 o 12 10 0 81.90 113.56 47.82 o 1 11 0 798.92 871.27 62.08 o 2 11 0 174.02 133.98 23.95 o 3 11 0 33.85 62.39 25.17 o 4 11 0 2156.73 2070.82 126.81 o 5 11 0 1775.51 1769.71 92.03 o 6 11 0 50.15 49.86 36.37 o 7 11 0 21.49 53.63 25.97 o 8 11 0 354.98 405.74 74.22 o 9 11 0 4.85 -1.83 40.38 o 10 11 0 31.02 69.92 39.20 o 11 11 0 544.31 622.77 109.69 o 0 12 0 329.42 313.92 69.08 o 1 12 0 40.83 45.04 26.82 o 2 12 0 623.44 483.74 54.17 o 3 12 0 161.80 128.33 32.96 o 4 12 0 108.28 61.05 35.02 o 5 12 0 1523.04 1422.70 123.18 o 6 12 0 6.69 64.54 80.10 o 7 12 0 305.59 226.44 71.34 o 8 12 0 186.14 153.68 59.49 o 1 13 0 308.69 321.32 57.33 o 2 13 0 4.87 46.55 21.54 o 3 13 0 1.49 17.64 32.03 o 4 13 0 137.60 192.95 92.72 o 5 13 0 1238.33 1518.29 158.62 o -19 1 1 40.73 117.58 44.08 o -18 1 1 1357.77 1565.64 154.67 o -17 1 1 81.91 33.69 29.99 o -16 1 1 3390.97 3742.64 197.51 o -15 1 1 922.53 795.99 61.06 o -14 1 1 2364.62 2399.23 86.76 o -13 1 1 2247.97 2301.10 68.90 o -12 1 1 32.05 42.94 9.60 o -11 1 1 1763.37 1813.36 42.30 o -10 1 1 334.41 314.53 23.62 o -9 1 1 1418.48 1410.27 39.32 o -8 1 1 12612.34 12835.56 107.44 o -7 1 1 195.53 168.92 14.53 o -6 1 1 8415.07 8349.83 96.08 o -5 1 1 5.24 8.03 8.73 o -4 1 1 4658.84 4643.17 53.44 o -3 1 1 4172.69 4593.53 58.15 o -2 1 1 155.05 188.84 8.02 o 2 1 1 648.36 627.20 19.40 o 3 1 1 26082.21 27497.02 96.05 o 4 1 1 1752.72 1783.19 19.38 o 5 1 1 23801.26 24035.57 108.55 o 6 1 1 4837.74 4971.07 48.15 o 7 1 1 5100.45 5056.91 57.78 o 8 1 1 8587.13 8689.59 87.37 o 9 1 1 43.25 46.15 10.64 o 10 1 1 3477.76 3544.88 52.52 o 11 1 1 118.99 80.44 21.76 o 12 1 1 292.72 290.75 23.02 o 13 1 1 978.06 982.05 95.68 o 14 1 1 316.00 296.46 45.08 o 15 1 1 87.11 57.05 49.72 o 16 1 1 154.35 99.41 26.65 o 17 1 1 88.27 118.41 45.17 o 18 1 1 106.57 185.05 105.35 o -19 2 1 90.72 76.27 47.16 o -18 2 1 73.80 28.89 43.67 o -17 2 1 3.35 61.70 29.57 o -16 2 1 1340.62 1402.27 98.20 o -15 2 1 16.09 45.24 33.97 o -14 2 1 2253.46 2233.35 84.53 o -13 2 1 15.89 45.46 12.58 o -12 2 1 2646.96 2579.74 58.98 o -11 2 1 34.15 44.43 15.36 o -10 2 1 6633.71 6746.49 106.13 o -9 2 1 800.62 754.85 37.15 o -8 2 1 5079.51 5294.08 97.17 o -7 2 1 22789.72 23239.40 303.89 o -6 2 1 2959.73 3067.06 80.30 o -5 2 1 5447.20 4989.03 51.21 o -4 2 1 16.28 26.01 7.20 o -3 2 1 10877.62 10725.10 130.35 o -2 2 1 141.28 168.08 12.61 o -1 2 1 17871.82 17784.83 113.86 o 0 2 1 417.73 406.73 18.08 o 1 2 1 13324.60 13015.11 58.89 o 2 2 1 949.00 985.22 16.30 o 3 2 1 14578.27 13902.46 99.01 o 4 2 1 313.40 259.85 35.21 o 5 2 1 2957.01 2890.22 66.65 o 7 2 1 19149.42 20147.34 182.25 o 8 2 1 244.36 248.35 30.37 o 9 2 1 1185.33 1176.47 38.71 o 10 2 1 835.81 844.88 32.13 o 11 2 1 3077.25 3176.39 63.23 o 12 2 1 1237.30 1225.36 65.12 o 13 2 1 522.25 486.22 44.46 o 14 2 1 7913.06 8238.19 214.71 o 15 2 1 17.54 38.99 44.59 o 16 2 1 1599.13 1753.85 133.98 o 17 2 1 0.15 118.17 52.70 o 18 2 1 509.11 466.57 117.91 o -18 3 1 45.84 104.28 75.76 o -17 3 1 29.79 58.10 25.87 o -16 3 1 100.93 68.32 28.19 o -15 3 1 56.42 62.83 25.39 o -14 3 1 810.90 744.20 49.72 o -13 3 1 298.89 268.57 46.59 o -12 3 1 737.29 736.53 44.84 o -11 3 1 679.21 646.19 37.21 o -10 3 1 151.51 151.54 21.30 o -9 3 1 605.39 585.51 32.20 o -8 3 1 489.29 523.95 30.66 o -7 3 1 2332.86 2422.32 56.61 o -6 3 1 973.14 965.83 26.84 o -5 3 1 481.42 409.55 27.68 o -4 3 1 515.38 467.44 25.84 o -3 3 1 2067.19 2142.56 61.28 o -2 3 1 2016.70 2005.63 53.65 o -1 3 1 15102.88 15203.03 154.71 o 0 3 1 3277.42 3280.59 54.39 o 1 3 1 18597.61 18225.99 135.98 o 2 3 1 938.97 934.99 25.35 o 3 3 1 45.94 39.27 7.68 o 4 3 1 16.23 24.81 11.85 o 5 3 1 1703.99 1789.57 40.29 o 6 3 1 464.33 463.64 28.14 o 7 3 1 1138.51 1130.46 39.98 o 8 3 1 336.62 289.86 27.37 o 9 3 1 745.17 657.20 80.69 o 10 3 1 416.25 366.51 39.54 o 11 3 1 173.58 168.47 41.57 o 12 3 1 238.77 172.20 36.66 o 13 3 1 105.47 98.15 24.49 o 14 3 1 429.77 385.52 39.75 o 15 3 1 6.23 45.46 25.83 o 16 3 1 144.68 132.04 49.98 o 17 3 1 16.48 -27.80 41.23 o 18 3 1 118.10 105.72 26.49 o -18 4 1 14.90 25.29 36.40 o -17 4 1 3.22 47.04 26.19 o -16 4 1 244.85 182.68 44.20 o -15 4 1 233.70 152.41 36.14 o -14 4 1 2256.33 2142.36 95.27 o -13 4 1 9.25 19.91 23.36 o -12 4 1 2967.40 2806.58 131.41 o -11 4 1 881.79 910.03 88.50 o -10 4 1 1085.99 956.30 68.63 o -9 4 1 499.17 425.08 42.36 o -8 4 1 1595.38 1757.20 66.07 o -7 4 1 19232.83 19271.41 173.83 o -5 4 1 8876.73 8218.90 99.92 o -4 4 1 22.55 27.99 8.66 o -3 4 1 42697.94 42147.21 224.95 o -2 4 1 858.84 968.56 37.27 o -1 4 1 38531.55 38042.38 319.71 o 0 4 1 36.51 50.51 18.11 o 1 4 1 1781.87 1802.86 68.91 o 2 4 1 2138.99 1986.46 52.10 o 3 4 1 1347.16 1251.82 35.30 o 4 4 1 6005.06 5825.58 70.88 o 5 4 1 4344.40 3956.71 53.84 o 6 4 1 6639.36 6524.81 65.83 o 7 4 1 17304.71 17654.13 243.81 o 8 4 1 0.91 12.44 12.19 o 9 4 1 2492.85 2412.09 93.39 o 10 4 1 218.24 214.54 50.99 o 11 4 1 1735.39 1758.97 77.70 o 12 4 1 2469.82 2568.22 91.15 o 13 4 1 258.42 212.15 40.62 o 14 4 1 4916.79 5205.88 183.56 o 15 4 1 27.13 30.53 14.75 o 16 4 1 2328.80 2497.61 142.82 o 17 4 1 99.40 106.77 32.01 o -18 5 1 205.44 32.35 59.97 o -17 5 1 35.68 59.01 22.62 o -16 5 1 817.91 760.80 65.50 o -15 5 1 0.95 61.09 22.46 o -14 5 1 528.45 522.21 67.40 o -13 5 1 64.76 36.16 27.17 o -12 5 1 29.93 65.91 29.05 o -11 5 1 638.70 585.35 54.55 o -10 5 1 227.73 190.54 32.17 o -9 5 1 630.06 673.70 51.74 o -8 5 1 478.94 422.58 28.53 o -7 5 1 81.66 94.29 15.46 o -6 5 1 209.75 138.51 26.32 o -5 5 1 108.49 112.83 16.35 o -4 5 1 460.91 496.86 35.49 o -3 5 1 23239.91 24536.72 322.68 o -2 5 1 1377.94 1220.45 49.22 o -1 5 1 11168.78 10750.40 124.61 o 0 5 1 1990.39 1951.87 52.73 o 1 5 1 7915.10 7711.85 100.90 o 2 5 1 958.46 910.22 40.30 o 3 5 1 8848.04 8371.34 96.81 o 4 5 1 2141.93 2043.59 48.03 o 5 5 1 755.49 681.19 28.98 o 6 5 1 2371.79 2365.46 48.43 o 7 5 1 2350.11 2374.20 37.36 o 8 5 1 4296.23 4327.22 83.21 o 9 5 1 553.87 515.31 112.85 o 10 5 1 1050.16 958.83 69.96 o 11 5 1 717.76 491.46 57.38 o 12 5 1 1113.70 1144.08 75.58 o 13 5 1 88.27 77.93 26.74 o 14 5 1 2.29 78.95 30.94 o 15 5 1 1.49 15.48 15.28 o 16 5 1 79.35 91.06 25.06 o 17 5 1 2.12 112.05 37.25 o -17 6 1 48.50 56.89 17.96 o -16 6 1 75.11 101.80 38.13 o -15 6 1 38.40 72.33 24.43 o -14 6 1 304.07 214.81 41.71 o -13 6 1 192.85 306.61 64.73 o -12 6 1 1664.52 1560.51 108.17 o -11 6 1 33.71 76.56 30.72 o -10 6 1 21.48 17.99 11.68 o -9 6 1 141.36 184.14 29.27 o -8 6 1 308.08 325.48 38.61 o -7 6 1 1370.47 1375.87 53.94 o -6 6 1 109.34 80.09 21.92 o -5 6 1 2043.54 2015.89 57.06 o -4 6 1 3.66 17.83 16.72 o -3 6 1 3331.00 3421.15 78.07 o -2 6 1 2630.71 2650.42 67.49 o -1 6 1 3990.74 3987.38 109.89 o 0 6 1 327.98 359.66 43.00 o 1 6 1 2274.10 2274.45 61.99 o 2 6 1 1695.59 2059.66 86.45 o 3 6 1 6.15 14.44 10.93 o 4 6 1 6159.04 6312.36 115.22 o 5 6 1 8.25 29.45 10.02 o 6 6 1 2167.43 2200.24 54.59 o 7 6 1 839.78 800.10 36.28 o 8 6 1 60.19 38.40 15.38 o 9 6 1 678.06 639.87 46.70 o 10 6 1 98.88 107.64 61.12 o 11 6 1 11.76 32.33 21.11 o 12 6 1 127.41 98.60 30.35 o 13 6 1 1.15 104.94 32.06 o 14 6 1 71.92 49.22 26.10 o 15 6 1 143.92 169.88 48.04 o 16 6 1 195.91 95.77 38.36 o -16 7 1 1571.26 1546.18 134.05 o -15 7 1 0.21 62.12 31.76 o -14 7 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