#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213947.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_2213947_Fobs loop_ _publ_author_name 'Song, Hai-Yan' 'Huang, Chang-Cang' 'Luo, Jian-Hai' 'Huang, Xi-He' 'Liu, Dong-Sheng' _publ_section_title ; Piperazinium tetraaquadi-\m-citrato-dinickelate(II) ; _journal_coeditor_code RZ2135 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1552 _journal_page_last m1553 _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 106.935 _cell_angle_gamma 90.000 _cell_length_a 13.3423 _cell_length_b 6.7054 _cell_length_c 13.6129 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file rz2135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21N in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.95 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 1661.99 1659.29 44.89 o 4 0 0 2303.53 2695.10 93.86 o 6 0 0 6421.42 6648.69 308.56 o 8 0 0 6927.71 6963.29 335.69 o 10 0 0 1539.47 1591.60 63.82 o 12 0 0 844.11 831.69 44.94 o 14 0 0 1779.08 1721.26 115.33 o 16 0 0 127.56 127.09 16.76 o 1 1 0 6267.11 5669.82 166.09 o 2 1 0 26.87 29.03 2.78 o 3 1 0 560.48 522.05 13.33 o 4 1 0 2.62 13.16 2.40 o 5 1 0 262.72 292.59 9.63 o 6 1 0 164.58 139.99 5.53 o 7 1 0 4073.96 4257.65 122.91 o 8 1 0 2982.46 2913.78 74.95 o 9 1 0 6.15 10.34 2.37 o 10 1 0 1.04 3.01 2.30 o 11 1 0 1284.52 1313.60 37.68 o 12 1 0 315.67 333.42 10.48 o 13 1 0 468.75 491.99 16.67 o 14 1 0 440.67 419.43 14.68 o 15 1 0 449.06 443.47 17.55 o 16 1 0 502.87 491.14 18.18 o 0 2 0 291.02 298.41 7.57 o 1 2 0 485.62 463.80 8.06 o 2 2 0 877.20 1030.19 19.70 o 3 2 0 1841.25 1915.20 46.17 o 4 2 0 1149.59 1059.98 22.77 o 5 2 0 4262.43 4105.18 121.42 o 6 2 0 0.64 2.83 1.84 o 7 2 0 130.59 145.12 5.35 o 8 2 0 2285.05 2333.91 89.48 o 9 2 0 1790.58 1757.85 53.14 o 10 2 0 44.91 58.75 5.11 o 11 2 0 567.13 556.37 19.59 o 12 2 0 836.99 783.22 25.94 o 13 2 0 586.24 536.99 21.62 o 14 2 0 261.32 242.65 13.50 o 15 2 0 845.16 783.06 32.43 o 16 2 0 46.02 53.29 5.08 o 1 3 0 103.83 89.14 2.56 o 2 3 0 731.76 740.95 13.07 o 3 3 0 6.78 6.25 1.41 o 4 3 0 1144.40 1152.64 32.26 o 5 3 0 1583.40 1696.98 38.25 o 6 3 0 1183.76 1014.66 25.23 o 7 3 0 880.22 801.49 26.78 o 8 3 0 839.39 795.29 35.90 o 9 3 0 2.78 0.94 1.46 o 10 3 0 255.52 267.75 9.41 o 11 3 0 1.00 2.16 2.20 o 12 3 0 871.05 776.75 60.69 o 13 3 0 23.26 16.25 2.30 o 14 3 0 49.27 42.19 4.26 o 15 3 0 209.57 236.68 17.85 o 0 4 0 7541.54 7268.04 345.59 o 1 4 0 1394.34 1367.00 25.22 o 2 4 0 2212.31 2124.97 39.95 o 3 4 0 863.01 945.69 16.78 o 4 4 0 8064.08 8087.24 236.52 o 5 4 0 2981.09 2953.87 68.03 o 6 4 0 706.02 670.54 19.61 o 7 4 0 123.28 123.24 5.93 o 8 4 0 1391.82 1441.91 38.66 o 9 4 0 189.73 179.00 10.83 o 10 4 0 2226.08 2299.77 73.26 o 11 4 0 28.06 29.06 1.79 o 12 4 0 349.79 330.11 18.99 o 13 4 0 129.74 163.54 15.46 o 14 4 0 835.03 907.87 49.52 o 1 5 0 2755.81 2836.51 65.89 o 2 5 0 556.91 533.22 10.96 o 3 5 0 2179.04 2192.87 44.89 o 4 5 0 822.67 887.27 16.66 o 5 5 0 1.00 2.56 1.57 o 6 5 0 2.31 1.54 1.31 o 7 5 0 1478.52 1471.16 34.13 o 8 5 0 0.03 -0.46 0.77 o 9 5 0 16.33 18.28 1.41 o 10 5 0 32.42 28.43 2.82 o 11 5 0 1366.98 1321.70 78.58 o 12 5 0 20.33 20.67 2.63 o 13 5 0 674.97 736.47 39.66 o 0 6 0 67.74 79.10 4.95 o 1 6 0 668.89 648.38 14.18 o 2 6 0 247.47 258.09 7.24 o 3 6 0 1.03 0.34 1.89 o 4 6 0 1154.54 1150.11 22.70 o 5 6 0 1218.28 1146.23 22.64 o 6 6 0 38.33 40.05 2.44 o 7 6 0 7.30 7.78 0.87 o 8 6 0 606.60 582.84 27.95 o 9 6 0 264.23 302.49 23.72 o 10 6 0 508.03 606.35 35.29 o 11 6 0 20.44 36.22 13.13 o 12 6 0 11.69 26.17 16.42 o 1 7 0 2.14 2.45 1.42 o 2 7 0 122.84 132.62 6.57 o 3 7 0 404.63 394.93 10.54 o 4 7 0 258.76 254.93 9.12 o 5 7 0 24.67 26.49 5.54 o 6 7 0 53.41 52.63 4.93 o 7 7 0 16.20 14.37 10.78 o 8 7 0 598.78 613.70 55.42 o 9 7 0 7.66 16.68 13.34 o 0 8 0 344.98 344.28 10.85 o 1 8 0 394.21 409.66 10.06 o 2 8 0 178.74 190.28 6.26 o 3 8 0 338.38 323.42 10.33 o 4 8 0 219.15 210.63 6.44 o 5 8 0 958.89 954.42 68.25 o 6 8 0 343.74 284.02 57.47 o -15 0 1 235.39 234.08 14.24 o -13 0 1 13.46 17.68 6.40 o -11 0 1 874.66 889.90 56.06 o -9 0 1 6186.27 6207.41 292.12 o -7 0 1 18109.66 17461.43 1254.19 o -5 0 1 622.42 602.00 25.72 o -3 0 1 13427.60 11855.98 683.59 o 3 0 1 2439.85 2344.26 77.60 o 5 0 1 4868.90 4947.42 213.69 o 7 0 1 5944.50 6039.48 272.11 o 9 0 1 41.23 39.89 5.11 o 11 0 1 2873.60 2932.67 135.70 o 13 0 1 567.83 544.51 34.89 o 15 0 1 924.67 863.79 38.48 o -16 1 1 517.27 521.53 20.30 o -15 1 1 604.54 575.42 24.48 o -14 1 1 42.41 47.02 4.75 o -13 1 1 4.68 8.42 3.23 o -12 1 1 1.37 2.01 3.11 o -11 1 1 1092.92 1030.02 26.63 o -10 1 1 1997.16 2014.80 54.11 o -9 1 1 13.37 9.52 2.85 o -8 1 1 22.91 26.76 3.09 o -7 1 1 1507.18 1557.35 39.18 o -6 1 1 65.70 114.80 5.39 o -5 1 1 3204.75 3447.81 93.33 o -4 1 1 318.95 335.07 8.80 o -3 1 1 1323.35 1265.33 28.72 o -2 1 1 8576.44 7567.90 254.67 o -1 1 1 7814.69 6987.92 198.10 o 0 1 1 4072.98 4222.31 106.79 o 1 1 1 3857.74 4018.64 95.77 o 2 1 1 5358.64 5503.39 141.94 o 3 1 1 2954.12 3229.46 79.85 o 4 1 1 4560.51 4512.43 129.69 o 5 1 1 618.35 699.00 15.06 o 6 1 1 1369.49 1466.67 36.34 o 7 1 1 803.92 839.66 20.49 o 8 1 1 3596.79 3645.46 101.95 o 9 1 1 4897.94 4953.60 156.04 o 10 1 1 151.71 151.24 8.50 o 11 1 1 135.76 130.98 6.04 o 12 1 1 1558.64 1548.22 40.37 o 13 1 1 106.58 114.99 6.64 o 14 1 1 1335.39 1338.97 37.70 o 15 1 1 341.28 342.15 13.13 o 16 1 1 345.10 331.85 21.33 o -16 2 1 1075.87 1016.30 35.92 o -15 2 1 4.77 9.96 3.18 o -14 2 1 390.02 377.99 17.37 o -13 2 1 209.23 191.93 8.57 o -12 2 1 3934.91 3804.78 126.11 o -11 2 1 611.33 584.21 27.99 o -10 2 1 16.20 23.74 2.97 o -9 2 1 310.08 303.55 18.06 o -8 2 1 4947.96 4752.99 150.33 o -7 2 1 564.81 528.29 17.51 o -6 2 1 2553.45 2616.92 69.89 o -5 2 1 0.32 1.77 1.44 o -4 2 1 11798.75 11684.63 485.66 o -3 2 1 1741.65 1879.84 43.80 o -2 2 1 1820.48 1809.76 41.71 o -1 2 1 2034.57 2066.11 43.26 o 0 2 1 2528.11 2736.61 54.28 o 1 2 1 3033.81 3201.41 65.05 o 2 2 1 855.38 827.19 13.09 o 3 2 1 178.84 150.40 5.26 o 4 2 1 1593.78 1653.75 32.54 o 5 2 1 348.86 396.62 16.38 o 6 2 1 2623.40 2493.07 72.05 o 7 2 1 25.57 17.35 1.66 o 8 2 1 535.36 590.00 22.54 o 9 2 1 312.98 288.61 14.89 o 10 2 1 210.32 195.14 6.42 o 11 2 1 149.16 155.31 10.94 o 12 2 1 105.49 98.66 6.04 o 13 2 1 84.79 83.43 6.27 o 14 2 1 156.68 155.54 7.14 o 15 2 1 72.40 73.58 6.21 o -15 3 1 600.04 550.06 40.18 o -14 3 1 457.02 412.93 28.59 o -13 3 1 92.26 83.19 4.10 o -12 3 1 7.21 6.46 1.77 o -11 3 1 926.40 913.79 38.61 o -10 3 1 268.74 223.94 13.68 o -9 3 1 28.26 32.54 2.46 o -8 3 1 294.82 279.50 20.93 o -7 3 1 1555.34 1511.34 44.39 o -6 3 1 142.44 166.24 7.78 o -5 3 1 7632.58 7575.13 264.40 o -4 3 1 121.63 125.13 4.29 o -3 3 1 670.37 645.95 13.72 o -2 3 1 1659.90 1753.14 35.34 o -1 3 1 2420.03 2286.45 40.03 o 0 3 1 1075.34 1063.61 18.77 o 1 3 1 138.88 130.86 3.87 o 2 3 1 4468.14 4972.06 115.21 o 3 3 1 3567.94 3519.29 71.72 o 4 3 1 1283.22 1190.41 21.51 o 5 3 1 1644.71 1680.55 38.84 o 6 3 1 59.74 76.87 3.99 o 7 3 1 265.98 266.35 6.20 o 8 3 1 109.65 98.02 3.19 o 9 3 1 1670.57 1648.14 54.42 o 10 3 1 54.02 48.84 4.59 o 11 3 1 1.74 3.40 1.49 o 12 3 1 303.30 288.48 17.34 o 13 3 1 1137.96 1086.72 63.63 o 14 3 1 301.49 333.20 20.69 o 15 3 1 20.95 8.42 7.86 o -14 4 1 44.84 45.90 10.89 o -13 4 1 697.46 687.25 38.51 o -12 4 1 131.20 136.14 12.39 o -11 4 1 539.60 529.10 27.09 o -10 4 1 121.09 104.77 13.49 o -9 4 1 1244.92 1215.93 40.97 o -8 4 1 1540.49 1540.41 49.92 o -7 4 1 1609.74 1524.55 40.15 o -6 4 1 366.82 399.15 11.62 o -5 4 1 22.92 29.88 1.91 o -4 4 1 2609.72 2707.55 61.20 o -3 4 1 3169.77 3155.37 69.57 o -2 4 1 1931.30 1874.98 38.71 o -1 4 1 2.85 4.17 1.09 o 0 4 1 499.42 503.11 9.94 o 1 4 1 1306.60 1326.66 27.66 o 2 4 1 149.85 165.28 3.81 o 3 4 1 5426.11 5791.50 145.65 o 4 4 1 191.14 201.81 3.60 o 5 4 1 4616.04 4685.15 110.03 o 6 4 1 739.96 707.66 11.33 o 7 4 1 735.65 735.86 19.82 o 8 4 1 679.45 675.68 18.19 o 9 4 1 8.90 10.25 2.26 o 10 4 1 911.05 887.45 34.25 o 11 4 1 1798.52 1712.43 66.08 o 12 4 1 72.06 76.29 10.90 o 13 4 1 60.59 62.79 10.42 o 14 4 1 41.87 48.60 10.31 o -13 5 1 12.18 7.10 6.02 o -12 5 1 106.35 115.16 16.97 o -11 5 1 419.63 371.42 17.69 o -10 5 1 1632.41 1518.52 58.11 o -9 5 1 397.71 382.18 20.43 o -8 5 1 170.02 182.47 8.59 o -7 5 1 0.09 2.07 1.65 o -6 5 1 1335.55 1355.97 31.24 o -5 5 1 19.94 27.91 1.83 o -4 5 1 518.73 588.27 10.57 o -3 5 1 373.00 386.88 8.61 o -2 5 1 191.68 181.80 5.12 o -1 5 1 336.83 307.00 6.74 o 0 5 1 2858.27 2783.44 70.91 o 1 5 1 6.62 5.21 2.12 o 2 5 1 779.38 819.56 18.59 o 3 5 1 36.58 38.82 4.04 o 4 5 1 5464.97 5283.97 145.24 o 5 5 1 18.72 20.06 1.47 o 6 5 1 24.54 21.98 1.31 o 7 5 1 248.93 251.01 4.35 o 8 5 1 1204.62 1207.67 49.11 o 9 5 1 33.67 35.49 1.33 o 10 5 1 2166.24 2079.31 137.61 o 11 5 1 78.97 81.26 12.99 o 12 5 1 935.16 977.30 51.95 o 13 5 1 6.77 13.86 9.95 o -12 6 1 548.49 587.16 46.82 o -11 6 1 552.52 593.62 44.57 o -10 6 1 55.61 52.52 10.29 o -9 6 1 206.46 196.37 13.23 o -8 6 1 972.26 904.97 32.79 o -7 6 1 212.04 220.92 9.90 o -6 6 1 34.75 39.66 3.44 o -5 6 1 4.06 5.66 1.55 o -4 6 1 870.16 868.89 18.08 o -3 6 1 1717.19 1676.80 36.21 o -2 6 1 1217.74 1189.08 24.09 o -1 6 1 75.85 85.94 3.64 o 0 6 1 666.73 705.95 14.77 o 1 6 1 1335.75 1334.28 29.28 o 2 6 1 749.38 786.00 21.77 o 3 6 1 813.03 789.34 18.38 o 4 6 1 226.83 198.49 7.43 o 5 6 1 51.22 66.33 6.19 o 6 6 1 3.87 2.84 0.93 o 7 6 1 39.32 41.31 3.93 o 8 6 1 65.29 77.54 10.03 o 9 6 1 338.20 332.83 23.96 o 10 6 1 354.80 426.59 26.26 o 11 6 1 660.57 727.58 66.43 o -10 7 1 0.36 4.59 7.88 o -9 7 1 129.16 165.81 21.43 o -8 7 1 116.28 132.49 17.99 o -7 7 1 467.42 456.24 14.88 o -6 7 1 131.71 121.33 6.29 o -5 7 1 215.00 218.11 6.47 o -4 7 1 135.49 130.37 4.95 o -3 7 1 6.17 6.63 2.20 o -2 7 1 710.43 745.74 18.54 o -1 7 1 236.86 247.20 7.24 o 0 7 1 75.59 84.52 4.01 o 1 7 1 485.20 514.48 13.33 o 2 7 1 38.83 41.99 3.60 o 3 7 1 1053.57 1005.33 22.56 o 4 7 1 94.62 94.06 3.62 o 5 7 1 298.73 285.61 14.44 o 6 7 1 1.96 -0.73 3.80 o 7 7 1 30.75 36.69 14.88 o 8 7 1 4.08 2.31 8.72 o 9 7 1 540.94 542.38 57.21 o -6 8 1 101.55 103.65 19.50 o -5 8 1 0.64 2.91 2.28 o -4 8 1 1167.35 1147.77 33.59 o -3 8 1 159.81 158.96 7.51 o -2 8 1 98.11 102.26 5.30 o -1 8 1 107.07 114.09 5.94 o 0 8 1 240.17 251.66 5.98 o 1 8 1 164.85 156.78 6.23 o 2 8 1 537.79 550.67 13.21 o 3 8 1 56.96 61.31 5.33 o 4 8 1 175.03 158.18 19.11 o 5 8 1 5.91 19.50 7.18 o 6 8 1 861.60 863.34 70.30 o -16 0 2 1272.63 1227.92 80.69 o -14 0 2 2.64 4.32 4.98 o -12 0 2 409.74 439.13 19.54 o -10 0 2 4064.10 4335.52 186.05 o -8 0 2 1783.01 1801.48 61.14 o -6 0 2 2863.87 2876.60 103.28 o -4 0 2 7577.95 7691.65 376.79 o -2 0 2 16626.66 14229.27 896.41 o 0 0 2 695.94 613.29 10.23 o 2 0 2 1498.43 1552.21 48.69 o 4 0 2 3680.46 4093.42 164.95 o 6 0 2 234.35 215.02 26.17 o 8 0 2 1019.47 982.06 36.80 o 10 0 2 839.83 836.94 34.12 o 12 0 2 3228.07 3203.96 144.96 o 14 0 2 762.82 759.35 33.29 o -16 1 2 103.22 106.57 6.98 o -15 1 2 90.54 110.02 11.35 o -14 1 2 288.24 278.09 14.63 o -13 1 2 705.69 647.32 20.20 o -12 1 2 431.50 446.73 13.79 o -11 1 2 120.27 101.78 7.61 o -10 1 2 180.76 184.28 9.61 o -9 1 2 5221.94 5351.37 170.30 o -8 1 2 1548.93 1487.75 36.87 o -7 1 2 2443.15 2545.58 68.56 o -6 1 2 4787.76 5259.07 162.18 o -5 1 2 66.82 67.60 4.58 o -4 1 2 671.41 707.91 16.83 o -3 1 2 4418.06 4557.36 132.85 o -2 1 2 2413.39 2368.69 57.24 o -1 1 2 39.32 47.85 2.53 o 0 1 2 21314.85 15989.89 653.17 o 1 1 2 16925.61 14451.33 568.34 o 2 1 2 1124.72 1203.92 19.49 o 3 1 2 1045.94 1114.45 20.97 o 4 1 2 5651.33 5911.66 163.83 o 5 1 2 8027.55 8429.95 297.29 o 6 1 2 3671.60 3816.61 105.27 o 7 1 2 1249.69 1280.77 28.84 o 8 1 2 639.58 598.22 16.87 o 9 1 2 4442.04 4369.75 128.15 o 10 1 2 1760.74 1774.42 48.15 o 11 1 2 293.32 278.94 9.71 o 12 1 2 7.38 1.13 2.05 o 13 1 2 106.30 95.47 5.24 o 14 1 2 591.61 543.27 15.07 o 15 1 2 386.05 362.24 10.83 o -16 2 2 22.05 21.49 6.33 o -15 2 2 1968.87 1940.28 63.06 o -14 2 2 136.13 144.63 10.61 o -13 2 2 24.11 19.04 4.21 o -12 2 2 182.06 176.52 9.15 o -11 2 2 1657.02 1709.83 56.07 o -10 2 2 810.38 831.14 26.33 o -9 2 2 55.67 61.39 4.15 o -8 2 2 466.29 465.48 14.61 o -7 2 2 7056.37 6907.39 233.64 o -6 2 2 17.88 10.03 2.05 o -5 2 2 76.17 59.18 3.58 o -4 2 2 3731.20 3903.76 107.95 o -3 2 2 40.86 46.75 5.05 o -2 2 2 1829.19 1883.25 37.54 o -1 2 2 3528.06 3308.26 76.23 o 0 2 2 6581.34 6535.66 188.26 o 1 2 2 670.24 840.78 13.82 o 2 2 2 678.22 842.85 12.44 o 3 2 2 148.80 99.01 6.18 o 4 2 2 3968.95 4024.09 106.13 o 5 2 2 77.08 65.75 4.59 o 6 2 2 85.22 82.04 4.35 o 7 2 2 2040.84 2114.12 61.83 o 8 2 2 83.88 89.33 3.38 o 9 2 2 663.37 663.81 19.11 o 10 2 2 339.11 328.36 11.06 o 11 2 2 96.35 96.03 5.07 o 12 2 2 18.02 19.01 1.94 o 13 2 2 858.13 798.75 37.39 o 14 2 2 9.68 6.42 2.21 o 15 2 2 82.27 88.60 11.21 o -16 3 2 25.29 16.81 3.62 o -15 3 2 5.46 6.81 3.26 o -14 3 2 1014.90 937.56 56.08 o -13 3 2 98.97 92.59 4.79 o -12 3 2 637.23 593.63 40.49 o -11 3 2 142.25 144.29 12.00 o -10 3 2 963.55 942.00 46.43 o -9 3 2 865.95 863.30 29.46 o -8 3 2 1624.34 1596.45 66.52 o -7 3 2 3832.67 3807.79 108.39 o -6 3 2 818.43 865.72 29.74 o -5 3 2 1041.45 1029.29 22.07 o -4 3 2 10619.73 10228.75 358.55 o -3 3 2 2380.21 2570.35 63.33 o -2 3 2 1552.20 1583.77 35.52 o -1 3 2 24.28 31.22 3.07 o 0 3 2 2153.92 2288.99 44.86 o 1 3 2 61.60 70.62 2.48 o 2 3 2 810.54 835.42 13.61 o 3 3 2 905.55 919.33 21.62 o 4 3 2 1659.07 1639.81 29.38 o 5 3 2 749.52 753.18 24.62 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