#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225368.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_2225368_Fobs loop_ _publ_author_name 'Tan, Zheng-De' 'Yi, Bing' _publ_section_title ; catena-Poly[[[aqua(5-nitrobenzene-1,2,3-tricarboxylato-\kO^1^)nickel(II)]-di-\m-aqua-[diaquasodium]-di-\m-aqua] tetrahydrate] ; _journal_coeditor_code SI2240 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m342 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.415 _cell_angle_beta 79.076 _cell_angle_gamma 81.857 _cell_length_a 6.7005 _cell_length_b 13.1614 _cell_length_c 13.5857 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file si2240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.24 _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, -z' 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 6577.26 7057.58 301.91 o 2 0 0 424.56 469.81 17.37 o 3 0 0 978.70 964.25 33.87 o 4 0 0 527.29 519.60 21.99 o 5 0 0 8.51 4.48 4.24 o 6 0 0 10.87 13.17 5.91 o 7 0 0 54.49 71.12 10.52 o -7 1 0 184.47 174.30 15.69 o -6 1 0 464.82 521.43 25.38 o -5 1 0 2.39 3.03 4.38 o -4 1 0 595.89 633.53 25.63 o -3 1 0 5.31 3.60 2.82 o -2 1 0 4.51 3.82 2.34 o -1 1 0 6212.00 7012.69 300.44 o 0 1 0 613.21 541.43 24.49 o 1 1 0 467.18 197.57 10.74 o 3 1 0 935.93 1030.13 35.79 o 4 1 0 2671.35 2884.15 113.64 o 5 1 0 603.58 648.95 48.66 o 6 1 0 1.43 4.97 4.95 o 7 1 0 16.54 12.33 6.95 o -7 2 0 436.57 453.42 37.93 o -6 2 0 9.97 24.25 12.58 o -5 2 0 58.46 64.53 8.51 o -4 2 0 594.96 641.74 26.20 o -3 2 0 20.86 20.12 2.39 o -2 2 0 1394.86 1561.32 43.13 o -1 2 0 1740.83 1557.76 61.27 o 0 2 0 592.41 538.97 17.37 o 1 2 0 1112.75 809.64 37.02 o 2 2 0 499.26 360.91 48.05 o 3 2 0 2152.86 1231.09 59.55 o 4 2 0 3749.95 3863.76 147.82 o 5 2 0 329.73 344.19 23.40 o 6 2 0 93.93 106.60 11.94 o 7 2 0 7.54 10.38 6.62 o -7 3 0 1.48 -5.12 11.03 o -6 3 0 54.54 85.27 16.96 o -5 3 0 1412.22 1502.14 77.86 o -4 3 0 223.57 228.19 19.22 o -3 3 0 136.22 166.05 7.57 o -2 3 0 1809.43 1789.98 91.52 o -1 3 0 60.73 42.42 3.93 o 0 3 0 10559.28 10346.19 388.50 o 1 3 0 1662.99 1645.68 73.06 o 2 3 0 1182.16 1258.55 58.30 o 4 3 0 2.03 4.14 3.21 o 5 3 0 229.27 229.38 14.04 o 6 3 0 1078.98 1121.08 43.96 o 7 3 0 309.16 308.67 22.70 o -7 4 0 6.86 12.48 13.51 o -6 4 0 122.72 119.81 19.78 o -5 4 0 311.41 360.16 28.24 o -4 4 0 2.89 8.78 7.58 o -3 4 0 1871.99 2019.48 56.76 o -2 4 0 263.81 304.39 11.36 o -1 4 0 86.69 84.23 5.16 o 0 4 0 5029.27 5109.92 134.47 o 1 4 0 1036.25 921.41 27.09 o 2 4 0 1026.07 26.53 5.20 o 3 4 0 15.60 17.31 3.67 o 4 4 0 748.25 684.91 25.31 o 5 4 0 259.36 264.52 15.53 o 6 4 0 17.87 35.72 11.87 o 7 4 0 45.37 52.78 9.73 o -7 5 0 244.32 292.65 30.82 o -6 5 0 21.33 37.98 14.42 o -5 5 0 58.01 64.28 13.78 o -4 5 0 516.53 522.31 34.15 o -3 5 0 18.22 30.26 10.16 o -2 5 0 981.92 950.97 29.03 o -1 5 0 61.80 50.74 4.59 o 0 5 0 4221.29 3834.95 130.12 o 1 5 0 4399.92 4271.28 114.47 o 2 5 0 148.95 122.68 12.42 o 3 5 0 2053.35 1679.44 194.18 o 4 5 0 3562.00 3315.47 106.10 o 5 5 0 1433.29 1422.69 51.58 o 6 5 0 155.78 78.21 14.39 o 7 5 0 2.75 5.32 7.87 o -6 6 0 202.85 267.42 27.53 o -5 6 0 223.61 249.06 24.00 o -4 6 0 134.47 156.09 18.29 o -3 6 0 201.09 231.93 11.11 o -2 6 0 106.05 94.21 6.73 o -1 6 0 529.84 610.20 20.79 o 0 6 0 6156.75 6373.06 168.98 o 1 6 0 3099.79 3090.36 84.95 o 2 6 0 404.12 405.60 25.78 o 3 6 0 671.65 323.17 21.33 o 4 6 0 843.25 751.86 23.99 o 5 6 0 591.77 609.94 27.89 o 6 6 0 250.98 287.90 17.76 o 7 6 0 98.30 115.18 19.69 o -6 7 0 821.78 1013.61 62.86 o -5 7 0 455.66 504.98 37.24 o -4 7 0 1649.99 2009.32 101.37 o -3 7 0 878.68 957.28 31.45 o -2 7 0 8.57 7.53 3.39 o -1 7 0 122.28 127.95 8.04 o 0 7 0 127.12 128.85 7.73 o 1 7 0 27.05 24.34 4.03 o 2 7 0 75.47 83.08 6.40 o 3 7 0 261.16 281.85 14.18 o 4 7 0 455.06 388.74 13.56 o 5 7 0 903.51 908.16 40.40 o 6 7 0 36.51 35.03 8.07 o -6 8 0 12.37 29.59 15.59 o -5 8 0 396.56 462.54 36.14 o -4 8 0 71.79 74.99 15.91 o -3 8 0 62.80 77.28 7.50 o -2 8 0 844.56 928.80 31.30 o -1 8 0 764.17 774.58 26.62 o 0 8 0 308.07 288.27 12.98 o 1 8 0 115.16 114.58 7.67 o 2 8 0 734.18 704.17 23.85 o 3 8 0 0.16 2.11 3.01 o 4 8 0 434.60 448.54 24.40 o 5 8 0 169.94 187.69 19.81 o 6 8 0 37.69 32.31 10.91 o -5 9 0 111.76 155.58 23.68 o -4 9 0 99.33 145.82 21.38 o -3 9 0 28.77 32.72 6.19 o -2 9 0 720.02 766.45 27.87 o -1 9 0 224.38 260.27 13.30 o 0 9 0 1435.93 1398.53 43.11 o 1 9 0 829.84 789.71 27.03 o 2 9 0 264.51 254.35 12.52 o 3 9 0 6.15 6.45 4.54 o 4 9 0 1058.05 1020.77 43.15 o 5 9 0 20.33 26.08 10.03 o 6 9 0 491.29 466.88 36.14 o -5 10 0 17.33 33.12 15.47 o -4 10 0 180.44 215.37 25.35 o -3 10 0 54.93 71.17 13.80 o -2 10 0 12.75 8.80 4.58 o -1 10 0 49.51 52.85 7.31 o 0 10 0 659.11 646.55 23.91 o 1 10 0 360.97 358.45 20.35 o 2 10 0 268.43 222.48 15.84 o 3 10 0 472.48 480.07 25.42 o 4 10 0 200.90 179.55 14.71 o 5 10 0 56.26 49.96 12.75 o -4 11 0 16.67 14.39 12.87 o -3 11 0 37.46 41.79 7.79 o -2 11 0 3.58 1.52 4.27 o -1 11 0 215.29 200.34 12.53 o 0 11 0 47.11 38.42 6.32 o 1 11 0 199.52 185.27 14.91 o 2 11 0 82.40 75.31 10.30 o 3 11 0 65.94 70.21 10.17 o 4 11 0 1317.56 1385.71 57.69 o 5 11 0 500.54 489.19 37.34 o -3 12 0 17.86 26.95 7.50 o -2 12 0 483.25 576.21 24.82 o -1 12 0 865.39 945.36 43.61 o 0 12 0 443.17 412.16 24.42 o 1 12 0 14.49 8.04 5.76 o 2 12 0 125.34 142.61 14.00 o 3 12 0 2.37 -5.66 4.63 o 4 12 0 13.45 10.10 6.96 o -2 13 0 215.44 287.72 21.99 o -1 13 0 401.38 488.53 28.63 o 0 13 0 13.50 17.85 7.09 o 1 13 0 88.99 111.20 13.29 o 2 13 0 170.47 151.58 15.15 o 3 13 0 2.67 2.87 5.66 o 0 14 0 92.45 84.90 12.60 o 1 14 0 77.75 91.62 12.99 o -2 -13 1 3.04 1.79 5.59 o -1 -13 1 7.05 17.65 7.67 o 0 -13 1 3.20 10.42 7.09 o 1 -13 1 0.33 -2.35 6.28 o -4 -12 1 302.87 317.21 22.26 o -3 -12 1 59.14 60.06 10.52 o -2 -12 1 175.93 196.72 16.60 o -1 -12 1 313.78 297.99 20.47 o 0 -12 1 120.14 103.73 13.07 o 1 -12 1 30.31 29.62 9.02 o 2 -12 1 23.16 13.58 8.19 o 3 -12 1 14.59 14.95 8.68 o -4 -11 1 129.45 106.01 12.48 o -3 -11 1 280.95 271.42 18.95 o -2 -11 1 994.60 962.37 43.03 o -1 -11 1 290.44 262.47 18.48 o 0 -11 1 229.99 232.53 17.50 o 1 -11 1 387.20 390.81 24.10 o 2 -11 1 11.47 5.59 6.40 o 3 -11 1 462.06 597.07 26.45 o 4 -11 1 80.38 79.97 19.22 o -5 -10 1 6.09 6.50 7.99 o -4 -10 1 56.73 46.11 8.58 o -3 -10 1 20.95 26.58 7.06 o -2 -10 1 400.48 386.76 22.41 o -1 -10 1 1083.68 1072.40 46.07 o 0 -10 1 573.12 571.00 29.22 o 1 -10 1 248.29 284.55 14.83 o 2 -10 1 1111.54 1314.40 43.47 o 3 -10 1 125.75 164.55 28.71 o 4 -10 1 29.65 49.62 16.03 o -6 -9 1 174.78 178.99 22.24 o -5 -9 1 546.72 543.49 38.61 o -4 -9 1 925.70 946.63 40.79 o -3 -9 1 93.88 84.87 9.81 o -2 -9 1 114.09 111.25 10.79 o -1 -9 1 29.78 26.16 6.50 o 0 -9 1 589.48 574.58 34.03 o 1 -9 1 56.57 59.35 7.01 o 2 -9 1 450.87 491.36 20.50 o 3 -9 1 36.05 46.90 7.49 o 4 -9 1 72.61 92.55 11.06 o 5 -9 1 22.74 23.41 13.56 o -6 -8 1 315.61 325.50 29.12 o -5 -8 1 860.37 762.91 47.39 o -4 -8 1 2.18 -0.12 3.11 o -3 -8 1 293.62 288.48 16.96 o -2 -8 1 1204.70 1232.68 37.94 o -1 -8 1 162.22 128.36 8.24 o 0 -8 1 679.95 683.05 23.88 o 1 -8 1 11.34 11.38 3.92 o 2 -8 1 212.61 235.61 12.52 o 3 -8 1 145.58 166.65 10.99 o 4 -8 1 19.47 22.15 5.69 o 5 -8 1 49.03 69.11 16.35 o 6 -8 1 216.23 354.89 33.76 o -6 -7 1 22.42 26.26 10.54 o -5 -7 1 3.77 8.36 6.37 o -4 -7 1 2.23 2.66 2.52 o -3 -7 1 154.94 148.91 11.13 o -2 -7 1 1706.05 1504.29 44.49 o -1 -7 1 389.33 371.20 14.62 o 0 -7 1 309.29 292.46 12.59 o 1 -7 1 944.43 877.28 32.09 o 2 -7 1 94.40 73.10 6.81 o 3 -7 1 0.27 -0.11 3.19 o 4 -7 1 26.12 29.35 5.66 o 5 -7 1 184.62 218.46 23.31 o 6 -7 1 282.48 350.60 32.48 o -7 -6 1 0.61 -0.61 7.77 o -6 -6 1 18.76 22.21 9.10 o -5 -6 1 111.78 177.18 18.14 o -4 -6 1 205.84 196.39 10.03 o -2 -6 1 164.10 148.87 7.95 o -1 -6 1 6158.00 5781.73 154.14 o 0 -6 1 2462.11 2463.18 68.38 o 1 -6 1 2291.57 2260.24 63.81 o 2 -6 1 3750.38 3928.25 106.92 o 3 -6 1 1193.33 1342.73 60.14 o 4 -6 1 302.19 307.43 14.04 o 5 -6 1 4.58 -0.20 9.19 o 6 -6 1 37.00 54.92 16.38 o -7 -5 1 385.39 415.51 23.97 o -6 -5 1 159.19 159.21 13.80 o -5 -5 1 534.57 576.68 31.69 o -4 -5 1 48.09 43.04 4.03 o -3 -5 1 523.11 447.15 15.82 o -2 -5 1 405.17 326.83 12.87 o -1 -5 1 583.23 553.05 18.29 o 0 -5 1 15.26 14.32 2.94 o 1 -5 1 6131.88 5943.99 158.81 o 2 -5 1 167.26 126.58 8.40 o 3 -5 1 73.56 69.42 6.06 o 4 -5 1 976.10 989.53 36.66 o 5 -5 1 248.64 259.18 24.17 o 6 -5 1 381.42 428.54 34.22 o 7 -5 1 30.30 44.62 17.85 o -7 -4 1 511.35 542.12 42.88 o -6 -4 1 77.14 75.76 9.75 o -4 -4 1 11.17 4.60 7.64 o -3 -4 1 1095.60 1010.91 38.75 o -2 -4 1 1.16 -0.19 1.97 o -1 -4 1 648.43 625.56 19.49 o 0 -4 1 1605.70 1645.89 45.96 o 1 -4 1 308.08 255.75 10.17 o 2 -4 1 27.54 19.10 3.20 o 3 -4 1 1427.41 1521.28 44.23 o 4 -4 1 683.40 740.25 39.54 o 5 -4 1 612.09 698.63 43.44 o 6 -4 1 360.31 429.30 33.66 o 7 -4 1 199.19 263.50 28.68 o -7 -3 1 130.80 144.04 14.21 o -6 -3 1 777.89 836.50 35.38 o -5 -3 1 1120.93 1073.42 40.62 o -3 -3 1 3.68 0.18 2.49 o -2 -3 1 2091.28 749.25 36.41 o -1 -3 1 1159.22 1181.73 33.10 o 0 -3 1 375.10 274.41 9.54 o 1 -3 1 39.18 63.85 3.99 o 2 -3 1 173.86 192.49 8.33 o 3 -3 1 0.35 1.48 1.96 o 4 -3 1 137.64 162.01 16.57 o 5 -3 1 599.53 589.04 37.95 o 6 -3 1 26.66 41.06 13.68 o 7 -3 1 286.23 344.99 32.56 o -7 -2 1 289.19 313.39 23.25 o -6 -2 1 232.41 241.92 15.90 o -5 -2 1 411.08 424.96 20.57 o -4 -2 1 313.33 292.32 21.84 o -3 -2 1 18.80 12.67 1.83 o -2 -2 1 213.11 178.78 6.89 o 0 -2 1 31.08 21.68 2.48 o 1 -2 1 5036.88 4879.73 135.66 o 2 -2 1 666.90 761.91 22.47 o 3 -2 1 521.39 557.30 17.71 o 4 -2 1 91.19 107.87 6.19 o 5 -2 1 238.21 244.28 21.97 o 6 -2 1 38.51 51.95 14.83 o 7 -2 1 1.16 0.32 10.91 o -7 -1 1 87.89 97.21 11.66 o -6 -1 1 279.35 299.11 17.88 o -5 -1 1 9.01 4.21 4.17 o -4 -1 1 70.11 77.29 7.60 o 0 -1 1 2079.52 2119.20 92.72 o 1 -1 1 1033.12 1059.25 29.11 o 2 -1 1 9.81 14.13 1.97 o 3 -1 1 2681.57 2863.18 90.19 o 4 -1 1 3186.06 3560.22 106.36 o 5 -1 1 1271.86 1423.24 51.36 o 6 -1 1 183.37 196.30 21.99 o 7 -1 1 247.03 276.59 28.41 o -7 0 1 333.84 342.52 21.08 o -6 0 1 810.71 761.05 32.88 o -5 0 1 100.46 97.79 9.69 o -4 0 1 88.43 113.96 8.91 o -3 0 1 42.62 43.47 5.17 o -2 0 1 2619.41 2643.70 90.48 o -1 0 1 135.91 164.72 10.08 o 1 0 1 4740.31 5089.06 218.53 o 2 0 1 22571.05 24482.90 739.41 o 3 0 1 9.44 11.28 1.71 o 4 0 1 2807.85 2872.18 66.63 o 5 0 1 1517.08 1535.24 54.47 o 6 0 1 86.50 94.69 10.44 o 7 0 1 113.78 134.61 13.74 o -7 1 1 1188.59 1025.26 121.33 o -6 1 1 955.74 938.21 38.90 o -5 1 1 398.50 433.39 36.66 o -4 1 1 2785.18 3049.79 108.03 o -3 1 1 1632.53 1926.81 63.43 o -2 1 1 348.48 407.64 16.00 o -1 1 1 412.27 385.04 14.20 o 0 1 1 1235.79 1226.73 54.28 o 1 1 1 868.56 1014.37 46.09 o 2 1 1 2001.91 2182.69 50.06 o 3 1 1 238.18 290.83 8.68 o 4 1 1 1281.21 1418.68 49.06 o 5 1 1 1015.43 1037.68 58.74 o 6 1 1 371.06 442.84 32.95 o 7 1 1 186.66 203.66 15.74 o -7 2 1 243.24 238.29 28.14 o -6 2 1 556.16 593.23 28.22 o -5 2 1 38.25 38.89 7.07 o -4 2 1 235.56 256.17 14.13 o -3 2 1 2766.29 3033.54 97.00 o -2 2 1 5986.28 6630.93 241.24 o -1 2 1 97.06 103.24 8.46 o 0 2 1 5260.67 5639.49 242.14 o 1 2 1 2879.24 2775.69 120.84 o 2 2 1 1968.92 2136.96 67.34 o 3 2 1 1393.44 1734.36 68.74 o 4 2 1 822.38 872.48 39.78 o 5 2 1 1.85 7.05 4.40 o 6 2 1 82.67 81.30 19.76 o 7 2 1 0.89 -3.73 9.22 o -7 3 1 0.99 -0.98 10.69 o -6 3 1 12.77 20.81 12.09 o -5 3 1 15.11 31.50 11.47 o -4 3 1 143.28 148.91 15.76 o -3 3 1 3306.93 3954.47 105.86 o -2 3 1 97.41 76.78 4.29 o -1 3 1 2377.82 2533.05 112.36 o 0 3 1 711.38 773.33 36.90 o 1 3 1 2352.22 2053.52 90.73 o 2 3 1 135.08 48.47 6.30 o 4 3 1 2222.73 1954.44 69.77 o 5 3 1 48.82 51.54 8.67 o 6 3 1 1.39 3.11 4.61 o 7 3 1 6.71 0.96 9.71 o -7 4 1 357.03 402.43 36.06 o -6 4 1 313.84 347.39 30.40 o -5 4 1 204.87 248.37 23.29 o -4 4 1 75.76 90.07 13.70 o -3 4 1 18.71 28.19 5.19 o -2 4 1 1106.53 1309.26 37.41 o -1 4 1 4481.73 4367.96 115.77 o 0 4 1 493.80 449.23 24.10 o 1 4 1 2995.77 3307.66 145.26 o 2 4 1 351.98 220.13 14.91 o 3 4 1 125.91 149.93 8.82 o 4 4 1 19.63 7.29 6.24 o 5 4 1 1795.58 1520.01 269.28 o 6 4 1 90.88 155.43 19.98 o 7 4 1 119.84 94.70 18.98 o -7 5 1 226.03 224.49 27.36 o -6 5 1 107.61 119.51 20.45 o -5 5 1 5.34 2.35 7.92 o -4 5 1 138.30 178.06 18.73 o -3 5 1 1839.02 1761.55 64.83 o -2 5 1 226.61 270.43 11.22 o -1 5 1 2.16 7.48 2.36 o 0 5 1 144.18 143.47 11.67 o 1 5 1 371.07 447.71 24.93 o 2 5 1 287.44 49.03 7.01 o 3 5 1 934.24 894.51 46.02 o 4 5 1 3542.25 3350.07 107.64 o 5 5 1 2354.31 2236.78 75.84 o 6 5 1 392.97 443.20 22.67 o 7 5 1 275.59 261.49 27.24 o -6 6 1 491.36 557.10 41.51 o -5 6 1 1.96 2.45 8.63 o -4 6 1 138.70 155.01 18.66 o -3 6 1 1924.35 2021.84 58.11 o -2 6 1 3249.28 3499.67 96.33 o -1 6 1 5526.30 5503.20 177.57 o 0 6 1 2323.20 2475.00 112.33 o 1 6 1 320.65 289.09 19.00 o 3 6 1 380.57 118.63 12.23 o 4 6 1 0.97 1.15 3.47 o 5 6 1 1074.50 1115.85 42.33 o 6 6 1 51.79 58.77 8.81 o 7 6 1 79.20 109.56 19.00 o -6 7 1 151.47 132.93 21.67 o -5 7 1 19.96 46.63 14.12 o -4 7 1 225.35 266.49 25.18 o -3 7 1 1036.66 1072.14 34.21 o -2 7 1 1982.74 2101.29 60.64 o -1 7 1 266.60 260.28 20.36 o 0 7 1 390.91 305.37 19.59 o 1 7 1 5011.94 5176.68 227.68 o 2 7 1 598.46 636.24 35.38 o 3 7 1 258.85 247.61 18.39 o 4 7 1 4.60 3.70 3.55 o 5 7 1 18.46 22.32 11.91 o 6 7 1 190.10 156.17 19.10 o 7 7 1 336.92 396.32 33.91 o -6 8 1 60.14 82.62 19.32 o -5 8 1 0.42 0.39 9.68 o -4 8 1 86.84 103.21 18.02 o -3 8 1 192.97 216.65 12.88 o -2 8 1 213.57 239.08 12.25 o -1 8 1 883.04 896.38 29.51 o 0 8 1 1560.33 1487.57 66.93 o 1 8 1 44.10 33.40 7.37 o 2 8 1 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