#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229874.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_2229874_Fobs loop_ _publ_author_name 'Huang, Han' 'Zhang, Kou-Lin' 'Ng, Seik Weng' _publ_section_title ; (5-Aminoisophthalato-\kN)triaqua(1,10-phenanthroline-\k^2^N,N')nickel(II) trihydrate ; _journal_coeditor_code WM2464 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m444 _journal_page_last m445 _journal_volume 67 _journal_year 2011 _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 95.522 _cell_angle_gamma 90.000 _cell_length_a 10.1039 _cell_length_b 13.9448 _cell_length_c 16.4237 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file wm2464Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.60 _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 18713.80 17009.84 80.71 o 4 0 0 20865.19 19570.18 385.58 o 6 0 0 5354.73 4942.01 108.02 o 8 0 0 32.40 40.80 19.06 o 10 0 0 2022.32 2182.63 86.73 o 12 0 0 206.37 304.15 71.21 o 1 1 0 221.44 203.45 23.24 o 2 1 0 201.12 210.56 8.84 o 3 1 0 488.28 485.22 13.87 o 4 1 0 3599.35 3459.52 56.58 o 5 1 0 1375.35 1304.90 25.81 o 6 1 0 262.15 269.65 15.66 o 7 1 0 68.01 80.05 12.98 o 8 1 0 424.89 452.30 23.09 o 9 1 0 835.60 801.61 33.90 o 10 1 0 272.79 272.93 35.17 o 11 1 0 0.37 -10.20 24.79 o 12 1 0 15.31 32.55 37.18 o 13 1 0 1.94 -1.46 40.10 o 0 2 0 12514.03 12809.33 538.82 o 1 2 0 13.10 10.83 3.54 o 2 2 0 1070.63 976.47 43.76 o 3 2 0 5588.38 5116.67 143.20 o 4 2 0 17413.96 16821.49 199.40 o 5 2 0 10052.30 9957.42 174.16 o 6 2 0 2884.91 2562.83 38.42 o 7 2 0 652.57 668.74 24.57 o 8 2 0 569.96 588.94 25.60 o 9 2 0 254.75 261.14 26.70 o 10 2 0 785.98 792.10 50.09 o 11 2 0 69.53 65.90 29.16 o 12 2 0 86.39 77.71 42.00 o 1 3 0 454.36 467.12 14.76 o 2 3 0 459.80 396.13 77.90 o 3 3 0 1043.34 1000.36 45.94 o 4 3 0 1196.24 1238.23 28.74 o 5 3 0 62.07 48.27 8.98 o 6 3 0 151.65 173.82 14.14 o 7 3 0 182.67 152.14 15.52 o 8 3 0 67.66 60.18 15.87 o 9 3 0 11.40 5.21 17.04 o 10 3 0 349.97 360.92 39.58 o 11 3 0 115.52 102.47 31.41 o 12 3 0 179.87 231.96 40.60 o 0 4 0 452.71 448.71 18.85 o 1 4 0 17243.39 18160.34 439.73 o 2 4 0 258.23 258.02 10.71 o 3 4 0 6902.61 6360.82 374.64 o 4 4 0 198.61 205.82 11.93 o 5 4 0 1670.07 1453.02 31.54 o 6 4 0 48.08 41.09 9.18 o 7 4 0 3293.11 3226.33 69.74 o 8 4 0 28.36 20.73 14.85 o 9 4 0 1009.41 1045.80 52.99 o 10 4 0 136.98 145.44 31.33 o 11 4 0 728.04 767.82 54.55 o 12 4 0 2.33 -2.43 29.95 o 1 5 0 1814.35 1746.02 123.96 o 2 5 0 2707.29 2984.97 56.18 o 3 5 0 315.83 318.03 16.75 o 4 5 0 34.25 28.29 8.21 o 5 5 0 19.01 33.98 10.03 o 6 5 0 2263.94 2459.60 68.15 o 7 5 0 5.71 9.17 7.77 o 8 5 0 503.22 484.84 28.09 o 9 5 0 142.51 138.01 24.67 o 10 5 0 808.11 840.03 55.01 o 11 5 0 657.14 719.93 54.96 o 12 5 0 134.51 114.71 36.97 o 0 6 0 16273.90 17406.39 682.45 o 1 6 0 4954.84 3532.23 936.18 o 2 6 0 3690.41 3743.89 68.43 o 3 6 0 10545.13 10681.62 203.16 o 4 6 0 4204.52 3172.63 612.01 o 5 6 0 2782.68 2797.85 84.85 o 6 6 0 369.24 385.07 23.81 o 7 6 0 1492.61 1423.94 41.09 o 8 6 0 414.41 346.46 96.39 o 9 6 0 133.98 129.92 24.86 o 10 6 0 409.90 398.72 42.60 o 11 6 0 100.73 110.66 34.58 o 12 6 0 13.78 -3.46 37.97 o 1 7 0 167.88 186.79 12.37 o 2 7 0 826.31 879.45 21.84 o 3 7 0 275.87 309.36 15.00 o 4 7 0 1319.13 1319.42 66.91 o 5 7 0 479.46 415.76 39.13 o 6 7 0 1651.56 1629.66 45.82 o 7 7 0 3.58 -3.26 15.61 o 8 7 0 14.23 7.96 16.16 o 9 7 0 304.28 168.51 57.43 o 10 7 0 10.53 13.05 27.03 o 11 7 0 0.12 -16.57 27.17 o 12 7 0 48.61 40.53 41.65 o 0 8 0 1788.37 1734.08 50.04 o 1 8 0 380.13 395.94 18.17 o 2 8 0 8454.12 8354.32 145.98 o 3 8 0 34.57 26.82 12.65 o 4 8 0 4648.25 4524.96 91.25 o 5 8 0 172.32 135.79 28.01 o 6 8 0 2629.02 2628.69 55.27 o 7 8 0 4.11 6.92 15.52 o 8 8 0 815.28 829.88 44.12 o 9 8 0 116.95 83.33 25.04 o 10 8 0 619.05 653.18 52.59 o 11 8 0 4.48 17.62 29.93 o 1 9 0 208.47 232.02 16.02 o 2 9 0 0.11 -12.04 8.51 o 3 9 0 458.04 445.68 25.12 o 4 9 0 1395.89 1393.40 49.32 o 5 9 0 872.14 875.33 35.08 o 6 9 0 218.69 170.29 30.71 o 7 9 0 2.02 -4.35 15.78 o 8 9 0 2.95 3.93 23.38 o 9 9 0 0.33 13.26 23.39 o 10 9 0 140.06 171.53 37.43 o 11 9 0 32.78 56.69 44.71 o 0 10 0 500.26 541.29 34.00 o 1 10 0 2623.63 2688.05 44.51 o 2 10 0 868.39 851.67 32.54 o 3 10 0 1896.04 1863.31 47.05 o 4 10 0 5.36 13.66 14.62 o 5 10 0 919.53 926.77 37.17 o 6 10 0 260.62 212.44 38.06 o 7 10 0 605.99 596.30 35.32 o 8 10 0 414.39 411.79 37.73 o 9 10 0 588.37 549.17 42.98 o 10 10 0 491.23 500.34 80.18 o 1 11 0 279.08 278.51 22.54 o 2 11 0 105.38 48.02 31.79 o 3 11 0 75.97 65.88 17.26 o 4 11 0 231.03 247.34 24.16 o 5 11 0 15.10 26.67 17.09 o 6 11 0 196.76 178.03 24.54 o 7 11 0 137.25 127.67 22.99 o 8 11 0 24.41 15.09 23.99 o 9 11 0 9.92 8.95 25.10 o 10 11 0 25.70 80.75 44.81 o 0 12 0 303.62 290.29 39.79 o 1 12 0 1070.76 1142.01 39.75 o 2 12 0 198.55 207.17 22.34 o 3 12 0 5240.69 5155.60 98.20 o 4 12 0 1020.98 990.43 41.45 o 5 12 0 2543.95 2517.03 68.81 o 6 12 0 117.00 114.96 23.52 o 7 12 0 1078.53 806.57 210.66 o 8 12 0 75.25 102.62 29.19 o 9 12 0 448.21 381.46 48.50 o 1 13 0 5.34 5.87 15.78 o 2 13 0 32.38 25.55 16.77 o 3 13 0 35.35 49.74 19.22 o 4 13 0 154.76 147.66 23.17 o 5 13 0 189.03 181.15 25.64 o 6 13 0 5.58 6.93 19.43 o 7 13 0 3.04 -18.34 19.22 o 8 13 0 20.03 16.06 27.26 o 9 13 0 4.12 -11.56 31.40 o 0 14 0 2269.72 2179.99 219.12 o 1 14 0 984.20 979.66 57.26 o 2 14 0 465.92 468.77 32.69 o 3 14 0 566.73 577.91 36.37 o 4 14 0 367.58 406.15 32.52 o 5 14 0 679.58 636.32 39.66 o 6 14 0 50.40 33.36 22.99 o 7 14 0 520.72 505.11 44.53 o 8 14 0 199.43 203.23 37.53 o 1 15 0 63.00 71.54 25.54 o 2 15 0 4.24 -9.46 20.83 o 3 15 0 36.20 8.37 14.60 o 4 15 0 14.03 0.33 20.14 o 5 15 0 111.61 91.68 25.20 o 6 15 0 134.51 89.17 27.41 o 7 15 0 7.11 -4.77 27.34 o 0 16 0 622.49 557.91 67.53 o 1 16 0 5.08 14.41 24.15 o 2 16 0 473.30 433.89 40.48 o 3 16 0 0.75 -6.54 23.43 o 4 16 0 798.43 754.98 45.32 o 5 16 0 1.52 -21.62 21.83 o 6 16 0 427.48 456.25 39.73 o 1 17 0 154.01 171.31 35.05 o 2 17 0 2.57 0.02 26.42 o 3 17 0 6.57 -13.91 25.41 o 4 17 0 41.62 33.31 28.87 o 0 18 0 288.24 283.15 58.94 o 1 18 0 104.96 55.09 30.48 o -13 0 1 71.50 97.51 61.54 o -11 0 1 348.47 414.51 76.96 o -9 0 1 4133.45 4156.22 144.61 o -7 0 1 791.93 836.94 36.49 o -5 0 1 1865.24 1837.60 41.20 o -3 0 1 1914.57 1824.64 33.83 o -1 0 1 10004.12 8129.95 420.01 o 1 0 1 3608.35 3494.83 167.39 o 3 0 1 3928.28 3919.74 146.14 o 5 0 1 141.52 129.15 15.93 o 7 0 1 235.04 233.90 24.21 o 9 0 1 930.28 939.95 46.43 o 11 0 1 65.68 61.05 51.75 o -13 1 1 4.04 11.83 42.11 o -12 1 1 40.90 41.64 41.90 o -11 1 1 457.96 527.80 46.65 o -10 1 1 364.31 398.64 39.35 o -9 1 1 1848.77 1779.25 53.73 o -8 1 1 96.94 93.20 15.01 o -7 1 1 4562.56 4267.51 51.93 o -6 1 1 755.05 731.27 22.62 o -5 1 1 10079.23 9190.69 174.73 o -4 1 1 5509.26 5041.82 74.89 o -3 1 1 4678.12 4149.41 86.04 o -2 1 1 7573.29 7040.28 249.62 o -1 1 1 5486.98 5317.84 174.41 o 0 1 1 3385.94 2044.61 1070.39 o 1 1 1 39691.83 31355.40 2813.58 o 2 1 1 1139.99 1034.38 36.81 o 3 1 1 19272.73 15454.16 2161.56 o 4 1 1 718.07 598.37 99.47 o 5 1 1 13246.53 12900.46 248.86 o 6 1 1 255.81 267.22 15.81 o 7 1 1 1296.99 1271.03 31.32 o 8 1 1 2137.73 2137.49 42.29 o 9 1 1 1152.76 1213.87 35.94 o 10 1 1 137.50 111.79 28.51 o 11 1 1 60.10 72.05 36.53 o 12 1 1 2.10 -6.25 35.38 o -13 2 1 87.37 95.63 47.38 o -12 2 1 70.90 94.13 35.01 o -11 2 1 142.27 143.22 32.62 o -10 2 1 259.87 306.28 37.51 o -9 2 1 6.62 -11.51 20.31 o -8 2 1 643.26 628.52 26.21 o -7 2 1 25.31 33.28 11.78 o -6 2 1 353.94 371.86 17.98 o -5 2 1 4846.83 4809.49 79.02 o -4 2 1 0.14 -2.07 6.14 o -3 2 1 502.61 490.48 15.44 o -2 2 1 6566.79 6704.46 182.54 o -1 2 1 1812.57 1895.26 44.10 o 0 2 1 1067.81 621.17 237.38 o 1 2 1 51.24 61.15 5.51 o 2 2 1 145.76 163.09 9.02 o 3 2 1 44.58 42.62 5.99 o 4 2 1 1075.82 1106.66 82.42 o 5 2 1 127.27 140.86 16.81 o 6 2 1 536.07 493.44 49.99 o 7 2 1 184.61 203.11 16.04 o 8 2 1 3.36 5.96 12.37 o 9 2 1 1481.49 1472.13 43.83 o 10 2 1 90.34 134.97 29.88 o 11 2 1 212.86 247.05 36.75 o 12 2 1 35.95 84.01 41.34 o -12 3 1 508.04 579.80 51.77 o -11 3 1 176.92 203.03 36.88 o -10 3 1 3742.53 3812.36 97.70 o -9 3 1 19.99 37.58 23.84 o -8 3 1 1226.01 1266.31 38.19 o -7 3 1 1317.86 1212.07 30.83 o -6 3 1 4398.03 3961.68 78.32 o -5 3 1 900.88 914.46 23.04 o -4 3 1 11372.20 10573.26 446.03 o -3 3 1 1513.88 1437.66 46.51 o -2 3 1 2547.51 2414.61 37.32 o -1 3 1 1671.76 1614.23 247.74 o 0 3 1 20475.28 20385.09 880.59 o 1 3 1 485.44 557.72 16.42 o 2 3 1 16.65 18.38 6.79 o 3 3 1 314.80 333.24 11.86 o 4 3 1 4422.98 3439.97 552.73 o 5 3 1 7254.86 7693.55 167.28 o 6 3 1 2044.39 2006.24 49.97 o 7 3 1 661.05 589.51 58.42 o 8 3 1 1076.08 1059.23 36.74 o 9 3 1 882.29 941.74 37.78 o 10 3 1 245.74 309.04 37.22 o 11 3 1 654.73 638.11 50.35 o 12 3 1 114.32 134.54 43.99 o -12 4 1 11.42 18.51 31.54 o -11 4 1 85.32 98.36 32.73 o -10 4 1 238.78 306.21 37.81 o -9 4 1 610.89 547.39 44.62 o -8 4 1 9.63 25.32 17.23 o -7 4 1 382.62 364.03 20.28 o -6 4 1 132.12 136.66 13.69 o -5 4 1 1793.58 1851.75 72.62 o -4 4 1 8225.70 8783.52 293.93 o -3 4 1 1089.28 1163.41 29.66 o -2 4 1 3337.47 3429.66 92.56 o -1 4 1 29.28 24.29 5.95 o 0 4 1 2323.48 2657.37 59.86 o 1 4 1 1984.69 2031.62 38.97 o 2 4 1 917.93 980.89 25.67 o 3 4 1 49.17 70.91 10.01 o 4 4 1 27.66 19.63 6.62 o 5 4 1 66.84 74.34 10.25 o 6 4 1 2143.30 2117.05 48.40 o 7 4 1 345.63 295.55 25.49 o 8 4 1 15.62 15.46 11.80 o 9 4 1 458.33 475.46 33.88 o 10 4 1 7.85 -16.10 22.93 o 11 4 1 118.26 136.31 32.89 o 12 4 1 162.92 205.11 48.18 o -12 5 1 514.90 587.61 59.06 o -11 5 1 23.65 -1.42 27.90 o -10 5 1 1720.08 1699.80 71.49 o -9 5 1 344.17 351.70 31.41 o -8 5 1 2487.19 2375.86 60.21 o -7 5 1 70.12 62.62 15.80 o -6 5 1 1527.90 1508.28 47.34 o -5 5 1 2272.53 2248.96 81.86 o -4 5 1 3299.70 2791.81 89.97 o -3 5 1 716.79 763.93 24.30 o -2 5 1 3262.36 3409.75 95.70 o -1 5 1 6121.29 6623.01 182.08 o 0 5 1 6376.97 6507.57 127.65 o 1 5 1 5566.48 6136.90 156.85 o 2 5 1 11515.42 11594.00 246.21 o 3 5 1 612.63 603.87 21.68 o 4 5 1 2886.04 2761.78 43.56 o 5 5 1 610.71 392.75 120.00 o 6 5 1 3282.80 3325.42 57.44 o 7 5 1 394.14 389.49 24.85 o 8 5 1 1327.43 1116.83 66.78 o 9 5 1 457.16 435.35 32.18 o 10 5 1 831.25 935.31 47.87 o 11 5 1 6.64 16.04 28.61 o 12 5 1 86.89 150.98 47.53 o -12 6 1 3.50 5.20 32.66 o -11 6 1 275.14 276.34 42.71 o -10 6 1 23.07 26.16 28.25 o -9 6 1 877.26 801.96 43.02 o -8 6 1 40.68 29.76 19.11 o -7 6 1 313.92 343.90 29.30 o -6 6 1 318.69 359.27 23.09 o -5 6 1 1286.49 1415.24 60.29 o -4 6 1 19.04 43.75 9.85 o -3 6 1 341.08 234.46 94.08 o -2 6 1 425.32 467.38 16.74 o -1 6 1 5.97 10.18 6.85 o 0 6 1 184.50 176.46 11.19 o 1 6 1 63.13 84.78 8.88 o 2 6 1 1879.99 2084.05 30.84 o 3 6 1 602.73 626.61 23.63 o 4 6 1 17.18 10.58 10.55 o 5 6 1 874.61 896.16 50.80 o 6 6 1 220.47 244.63 22.95 o 7 6 1 282.05 265.87 23.26 o 8 6 1 42.54 20.66 16.22 o 9 6 1 431.22 344.96 75.65 o 10 6 1 319.25 301.10 32.69 o 11 6 1 191.49 213.49 49.96 o 12 6 1 77.61 38.87 41.61 o -12 7 1 161.23 149.04 40.03 o -11 7 1 369.42 348.44 45.39 o -10 7 1 8.15 26.04 28.06 o -9 7 1 1066.46 1081.69 49.58 o -8 7 1 174.41 143.55 23.27 o -7 7 1 1487.03 1512.79 63.40 o -6 7 1 40.16 46.18 14.86 o -5 7 1 2953.65 2957.88 55.12 o -4 7 1 201.94 197.21 13.97 o -3 7 1 8285.68 8271.72 130.68 o -2 7 1 1728.30 1603.76 38.18 o -1 7 1 6238.58 6254.95 144.17 o 0 7 1 10173.31 11373.10 284.49 o 1 7 1 6979.97 7370.41 189.25 o 2 7 1 2032.73 2012.15 58.57 o 3 7 1 5381.66 5565.86 78.92 o 4 7 1 971.41 983.91 42.65 o 5 7 1 6044.07 6026.63 116.18 o 6 7 1 4189.13 2888.52 806.23 o 7 7 1 971.35 945.33 37.19 o 8 7 1 0.68 -16.01 15.41 o 9 7 1 262.17 314.32 32.40 o 10 7 1 260.82 165.06 59.77 o 11 7 1 68.29 100.29 43.98 o -11 8 1 92.89 98.42 35.86 o -10 8 1 8.17 -16.43 27.87 o -9 8 1 53.26 31.86 22.91 o -8 8 1 320.35 304.27 36.03 o -7 8 1 9.45 20.95 15.80 o -6 8 1 239.57 225.32 21.73 o -5 8 1 179.06 187.57 19.17 o -4 8 1 1224.87 1257.16 41.55 o -3 8 1 939.97 997.52 27.27 o -2 8 1 804.12 811.35 26.44 o -1 8 1 232.26 234.21 14.82 o 0 8 1 3578.90 3696.84 68.47 o 1 8 1 92.08 53.58 18.65 o 2 8 1 1783.09 1864.41 53.80 o 3 8 1 1.63 -1.22 11.56 o 4 8 1 49.59 46.77 14.45 o 5 8 1 177.00 186.38 19.51 o 6 8 1 4.40 16.69 14.43 o 7 8 1 190.35 218.97 25.77 o 8 8 1 1.02 6.28 16.93 o 9 8 1 248.14 264.44 32.23 o 10 8 1 30.44 14.90 24.20 o 11 8 1 101.32 110.85 45.53 o -11 9 1 462.04 542.49 55.22 o -10 9 1 1.14 -6.04 27.39 o -9 9 1 1758.66 1420.29 346.35 o -8 9 1 382.44 379.56 34.16 o -7 9 1 1906.44 1911.80 52.06 o -6 9 1 172.40 191.03 22.14 o -5 9 1 4280.42 4248.33 116.27 o -4 9 1 15.36 26.04 13.74 o -3 9 1 2844.82 2818.98 82.91 o -2 9 1 252.52 248.50 18.50 o -1 9 1 1101.85 1182.39 29.38 o 0 9 1 916.24 870.68 26.02 o 1 9 1 611.47 540.24 21.96 o 2 9 1 1211.46 1301.57 42.47 o 3 9 1 1668.99 1728.66 45.47 o 4 9 1 2159.63 2123.00 48.83 o 5 9 1 616.67 649.30 31.67 o 6 9 1 139.99 135.01 20.48 o 7 9 1 606.10 403.98 127.20 o 8 9 1 229.34 211.98 25.48 o 9 9 1 817.64 847.38 48.40 o 10 9 1 102.42 107.98 33.72 o 11 9 1 196.48 252.19 54.03 o -10 10 1 163.77 174.62 40.41 o -9 10 1 27.11 38.09 24.77 o -8 10 1 12.43 21.89 22.80 o -7 10 1 1.92 -1.38 16.91 o -6 10 1 664.74 647.08 34.31 o -5 10 1 74.75 52.02 15.56 o -4 10 1 2135.60 2131.30 50.53 o -3 10 1 313.35 331.42 23.54 o -2 10 1 754.72 498.19 158.35 o -1 10 1 24.21 23.61 11.41 o 0 10 1 22.53 26.92 12.14 o 1 10 1 36.98 16.17 10.74 o 2 10 1 578.70 591.24 28.81 o 3 10 1 30.47 44.36 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