#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229652.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_2229652_Fobs loop_ _publ_author_name 'Liu, Jin-Biao' _publ_section_title ; catena-Poly[[bis(2-aminoethanesulfonato-\k^2^N,O)nickel(II)]-\m-1,4-bis(1H-imidazol-1-yl)benzene-\k^2^N^3^:N^3'^] ; _journal_coeditor_code GK2349 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m452 _journal_volume 67 _journal_year 2011 _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 96.187 _cell_angle_gamma 90.000 _cell_length_a 7.4559 _cell_length_b 11.4936 _cell_length_c 12.4814 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file gk2349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 2 0 0 1064.26 1180.16 28.55 o 3 0 0 1568.68 1695.53 78.52 o 4 0 0 6.02 12.51 6.12 o 5 0 0 1163.62 1230.55 39.17 o 6 0 0 301.46 324.20 18.53 o 7 0 0 676.08 593.39 28.30 o 8 0 0 529.00 540.13 46.52 o 9 0 0 665.63 686.20 59.61 o 1 1 0 3.92 2.69 0.63 o 2 1 0 7498.20 7382.79 91.36 o 3 1 0 522.58 518.44 10.12 o 4 1 0 1260.72 1283.87 20.87 o 5 1 0 227.51 264.81 10.04 o 6 1 0 1116.02 1069.34 25.83 o 7 1 0 260.13 260.07 15.80 o 8 1 0 3.79 -10.15 11.91 o 9 1 0 5.05 70.07 23.31 o 0 2 0 7.07 7.01 0.92 o 1 2 0 933.02 933.09 10.63 o 2 2 0 591.36 639.87 10.47 o 3 2 0 837.17 833.26 21.45 o 4 2 0 964.67 857.04 16.43 o 5 2 0 1945.20 2007.07 33.67 o 6 2 0 1840.97 2019.42 38.82 o 7 2 0 242.89 258.03 17.21 o 8 2 0 9.10 21.93 14.37 o 9 2 0 37.85 45.53 18.78 o 1 3 0 495.20 564.44 7.38 o 2 3 0 2.82 0.65 1.88 o 3 3 0 480.14 570.17 11.54 o 4 3 0 165.23 191.86 8.32 o 5 3 0 20.15 26.63 6.45 o 6 3 0 34.95 51.88 7.83 o 7 3 0 54.69 56.96 9.60 o 8 3 0 135.18 106.46 19.34 o 9 3 0 31.93 32.40 16.95 o 0 4 0 2085.98 2015.47 14.28 o 1 4 0 1551.91 1605.39 28.63 o 2 4 0 718.55 706.13 17.85 o 3 4 0 2740.17 2894.75 64.23 o 4 4 0 1261.68 1196.03 22.69 o 5 4 0 929.12 952.98 22.84 o 6 4 0 606.10 596.97 19.68 o 7 4 0 217.68 219.30 21.44 o 8 4 0 335.27 253.52 31.31 o 9 4 0 6.58 41.94 21.62 o 1 5 0 918.70 1026.75 12.40 o 2 5 0 113.23 129.34 5.03 o 3 5 0 205.84 204.00 7.89 o 4 5 0 267.04 299.44 11.21 o 5 5 0 195.52 212.51 11.46 o 6 5 0 28.42 42.64 11.41 o 7 5 0 101.88 99.48 13.96 o 8 5 0 74.88 110.69 20.88 o 9 5 0 6.72 -2.50 16.81 o 0 6 0 509.49 472.81 24.45 o 1 6 0 4355.51 4514.41 66.83 o 2 6 0 1807.21 1843.48 25.31 o 3 6 0 97.33 90.13 6.65 o 4 6 0 266.52 273.31 11.32 o 5 6 0 48.68 63.22 8.83 o 6 6 0 173.68 184.71 13.85 o 7 6 0 401.71 433.30 23.81 o 8 6 0 136.19 122.22 21.11 o 1 7 0 1368.29 1427.64 23.68 o 2 7 0 732.33 725.69 13.57 o 3 7 0 385.20 369.96 12.63 o 4 7 0 17.91 31.97 6.16 o 5 7 0 7.01 28.38 7.97 o 6 7 0 12.80 17.38 7.28 o 7 7 0 34.65 53.17 17.41 o 8 7 0 12.72 53.18 29.12 o 0 8 0 8.94 31.68 11.03 o 1 8 0 126.41 138.75 16.12 o 2 8 0 220.18 207.75 15.13 o 3 8 0 600.74 613.27 15.71 o 4 8 0 1084.84 1099.77 26.62 o 5 8 0 896.17 916.14 25.74 o 6 8 0 484.43 495.44 21.73 o 7 8 0 56.00 104.99 26.23 o 8 8 0 47.38 74.16 28.40 o 1 9 0 157.80 181.95 13.66 o 2 9 0 30.49 23.86 9.72 o 3 9 0 55.58 58.73 8.61 o 4 9 0 52.02 56.21 7.92 o 5 9 0 17.55 21.51 9.30 o 6 9 0 3.36 47.94 16.93 o 7 9 0 77.84 82.24 19.29 o 0 10 0 3068.34 3009.88 98.83 o 1 10 0 862.85 805.00 29.74 o 2 10 0 848.94 897.51 33.74 o 3 10 0 896.22 819.26 33.87 o 4 10 0 703.39 732.22 36.29 o 5 10 0 138.44 157.54 20.01 o 6 10 0 25.46 14.62 13.09 o 7 10 0 179.90 182.69 31.85 o 1 11 0 43.78 55.04 14.64 o 2 11 0 225.25 197.26 18.17 o 3 11 0 11.98 18.28 10.97 o 4 11 0 186.32 196.81 20.75 o 5 11 0 48.79 63.27 16.34 o 6 11 0 3.73 2.75 15.12 o 0 12 0 30.15 -3.52 12.26 o 1 12 0 172.48 195.82 19.20 o 2 12 0 605.72 638.67 33.33 o 3 12 0 689.62 697.46 37.71 o 4 12 0 209.32 204.48 23.55 o 5 12 0 173.56 168.10 25.94 o 1 13 0 24.25 16.80 12.83 o 2 13 0 4.86 20.71 14.61 o 3 13 0 1.86 17.64 18.87 o 4 13 0 12.92 50.63 18.27 o 0 14 0 72.67 80.44 25.43 o 1 14 0 243.29 237.19 26.30 o 2 14 0 240.03 242.33 28.40 o 3 14 0 378.07 377.66 32.32 o -9 1 1 217.46 215.07 29.78 o -8 1 1 642.28 664.96 37.13 o -7 1 1 655.07 641.22 23.58 o -6 1 1 1129.47 1143.77 35.07 o -5 1 1 347.12 337.47 11.65 o -4 1 1 126.72 136.13 5.46 o -3 1 1 221.23 261.06 7.56 o -2 1 1 1339.90 1288.65 16.00 o -1 1 1 10120.57 8905.43 56.27 o 1 1 1 12827.69 11424.09 55.23 o 2 1 1 151.26 205.31 5.29 o 3 1 1 602.61 583.29 11.54 o 4 1 1 2270.39 2377.64 33.58 o 5 1 1 404.80 411.69 13.87 o 6 1 1 381.90 386.99 15.45 o 7 1 1 52.33 68.42 9.19 o 8 1 1 101.19 95.35 17.69 o 9 1 1 136.68 135.10 36.30 o -9 2 1 34.99 44.10 17.48 o -8 2 1 64.74 95.65 22.55 o -7 2 1 2.02 21.29 12.23 o -6 2 1 973.58 1033.79 24.86 o -5 2 1 745.87 786.66 17.39 o -4 2 1 11.13 16.67 3.90 o -3 2 1 910.03 1037.42 15.51 o -2 2 1 1528.13 1567.02 16.68 o -1 2 1 1902.64 1770.05 13.55 o 0 2 1 2261.39 2158.17 18.40 o 1 2 1 1476.53 1326.25 17.95 o 2 2 1 1017.35 1048.22 17.83 o 3 2 1 2011.80 2170.44 28.06 o 4 2 1 448.22 466.93 12.21 o 5 2 1 45.50 55.77 6.99 o 6 2 1 58.52 61.16 8.68 o 7 2 1 43.61 35.43 9.55 o 8 2 1 6.60 6.49 11.45 o 9 2 1 4.99 3.71 15.41 o -9 3 1 1.57 0.22 10.66 o -8 3 1 73.69 80.52 17.65 o -7 3 1 129.76 177.78 15.20 o -6 3 1 186.64 182.55 11.60 o -5 3 1 1502.03 1457.11 27.35 o -4 3 1 2246.17 2339.93 63.22 o -3 3 1 5292.75 5478.54 79.04 o -2 3 1 12352.80 11590.73 96.68 o -1 3 1 10988.17 10374.51 83.57 o 0 3 1 69.24 80.24 4.58 o 1 3 1 1196.85 1228.75 15.49 o 2 3 1 142.96 154.87 5.67 o 3 3 1 1194.71 1241.25 23.85 o 4 3 1 1593.69 1622.99 29.97 o 5 3 1 2013.61 2041.17 36.73 o 6 3 1 2094.06 1965.85 40.15 o 7 3 1 632.45 632.25 23.93 o 8 3 1 187.96 219.43 21.49 o 9 3 1 26.38 47.45 23.85 o -9 4 1 0.23 21.19 30.85 o -8 4 1 12.93 26.45 22.70 o -7 4 1 193.19 202.51 16.67 o -6 4 1 111.99 108.26 9.25 o -5 4 1 2447.50 2616.17 43.18 o -4 4 1 737.09 746.90 16.30 o -3 4 1 0.74 6.53 3.59 o -2 4 1 1127.44 1348.61 17.62 o -1 4 1 444.01 433.62 6.45 o 0 4 1 1022.16 959.67 12.74 o 1 4 1 0.37 -0.97 1.84 o 2 4 1 2147.21 2340.88 28.18 o 3 4 1 1054.98 1175.33 20.17 o 4 4 1 2046.65 2070.76 34.38 o 5 4 1 647.73 609.39 22.11 o 6 4 1 77.77 97.58 11.04 o 7 4 1 34.68 44.33 12.55 o 8 4 1 131.57 131.99 16.47 o 9 4 1 15.88 109.16 34.83 o -9 5 1 201.54 203.74 27.55 o -8 5 1 159.48 179.78 28.07 o -7 5 1 1459.76 1498.69 50.44 o -6 5 1 360.67 362.60 15.75 o -5 5 1 66.28 91.39 8.25 o -4 5 1 166.07 203.30 9.01 o -3 5 1 25.36 38.85 4.29 o -2 5 1 990.62 1128.84 16.88 o -1 5 1 25.72 14.04 2.16 o 0 5 1 2767.09 2689.05 36.80 o 1 5 1 2585.35 2444.73 25.30 o 2 5 1 6163.23 6321.93 65.26 o 3 5 1 1271.68 1111.95 20.54 o 4 5 1 1635.28 1623.31 30.39 o 5 5 1 784.04 765.08 21.49 o 6 5 1 192.78 204.69 13.95 o 7 5 1 341.38 302.96 18.41 o 8 5 1 71.35 109.03 16.39 o -8 6 1 4.09 33.84 20.17 o -7 6 1 15.60 34.01 14.36 o -6 6 1 14.80 19.08 8.42 o -5 6 1 1292.52 1287.22 29.10 o -4 6 1 31.67 26.54 5.88 o -3 6 1 115.24 131.60 8.27 o -2 6 1 629.73 689.40 13.18 o -1 6 1 401.37 412.25 9.81 o 0 6 1 161.87 149.74 5.24 o 1 6 1 322.61 400.89 16.30 o 2 6 1 676.82 747.30 14.32 o 3 6 1 10.31 12.46 4.34 o 4 6 1 612.90 620.58 22.23 o 5 6 1 9.42 28.53 8.90 o 6 6 1 460.58 469.59 20.77 o 7 6 1 76.36 83.31 12.99 o 8 6 1 8.93 60.96 26.47 o -8 7 1 246.92 221.21 25.56 o -7 7 1 107.14 127.14 16.02 o -6 7 1 245.34 242.21 15.34 o -5 7 1 1292.07 1285.95 30.38 o -4 7 1 277.90 285.40 22.90 o -3 7 1 1488.11 1431.88 25.00 o -2 7 1 1471.42 1456.83 20.90 o -1 7 1 2390.75 2335.88 34.40 o 0 7 1 1679.59 1677.57 23.87 o 1 7 1 537.09 570.85 22.39 o 2 7 1 2190.98 2178.19 35.66 o 3 7 1 965.90 963.94 20.41 o 4 7 1 24.92 34.92 7.04 o 5 7 1 525.03 528.91 19.70 o 6 7 1 655.93 658.17 25.11 o 7 7 1 282.71 248.34 21.97 o 8 7 1 270.42 262.77 33.33 o -8 8 1 41.64 64.30 23.96 o -7 8 1 7.35 31.80 13.67 o -6 8 1 21.53 25.42 8.85 o -5 8 1 1.44 21.15 8.60 o -4 8 1 16.47 22.40 6.37 o -3 8 1 60.04 64.24 6.15 o -2 8 1 223.04 242.35 10.98 o -1 8 1 693.50 721.39 18.55 o 0 8 1 0.28 2.56 9.20 o 1 8 1 293.74 312.61 16.01 o 2 8 1 10.92 -1.32 6.26 o 3 8 1 42.83 40.65 6.06 o 4 8 1 1.14 20.30 11.04 o 5 8 1 24.61 22.64 7.78 o 6 8 1 4.44 13.16 10.27 o 7 8 1 22.30 33.74 15.53 o 8 8 1 0.08 25.53 58.15 o -7 9 1 1.54 -12.02 13.19 o -6 9 1 166.68 173.26 19.34 o -5 9 1 566.99 523.70 20.72 o -4 9 1 1140.87 1134.52 34.36 o -3 9 1 1109.99 1070.59 27.26 o -2 9 1 29.84 27.80 9.82 o -1 9 1 439.16 449.72 20.46 o 0 9 1 767.16 782.21 28.53 o 1 9 1 1293.07 1276.26 36.19 o 2 9 1 124.99 126.46 12.60 o 3 9 1 140.18 168.31 10.80 o 4 9 1 783.40 771.10 22.69 o 5 9 1 325.69 321.40 18.20 o 6 9 1 228.47 243.06 23.03 o 7 9 1 127.62 107.35 29.25 o -7 10 1 16.83 -5.28 14.82 o -6 10 1 2.02 47.39 28.63 o -5 10 1 1.25 10.31 9.97 o -4 10 1 12.13 16.15 11.51 o -3 10 1 298.37 266.64 19.77 o -2 10 1 694.45 678.03 27.71 o -1 10 1 127.98 141.20 19.91 o 0 10 1 145.52 165.61 14.66 o 1 10 1 437.38 427.06 22.06 o 2 10 1 47.90 67.58 12.31 o 3 10 1 338.75 333.49 22.18 o 4 10 1 7.54 22.43 18.81 o 5 10 1 55.56 101.08 16.42 o 6 10 1 7.21 52.25 24.57 o 7 10 1 17.03 39.23 36.12 o -6 11 1 325.88 321.34 37.91 o -5 11 1 337.25 258.70 24.21 o -4 11 1 122.35 96.73 17.60 o -3 11 1 363.54 342.58 23.38 o -2 11 1 231.43 241.29 20.34 o -1 11 1 10.24 2.16 7.78 o 0 11 1 784.61 776.57 32.92 o 1 11 1 672.83 653.29 31.12 o 2 11 1 1183.25 1164.20 41.76 o 3 11 1 1602.86 1679.36 55.15 o 4 11 1 110.24 114.31 16.86 o 5 11 1 50.88 64.87 17.61 o 6 11 1 84.03 101.86 40.59 o -5 12 1 0.61 28.68 21.48 o -4 12 1 23.79 34.53 17.61 o -3 12 1 8.25 10.49 13.38 o -2 12 1 57.29 53.77 15.06 o -1 12 1 96.28 99.21 16.94 o 0 12 1 40.68 68.10 16.22 o 1 12 1 309.54 343.96 26.89 o 2 12 1 7.64 6.87 11.79 o 3 12 1 67.03 79.44 16.80 o 4 12 1 58.96 72.81 18.73 o 5 12 1 289.52 273.31 31.47 o -4 13 1 690.10 664.21 39.28 o -3 13 1 716.34 742.93 40.29 o -2 13 1 506.71 487.91 33.55 o -1 13 1 435.02 465.08 33.72 o 0 13 1 47.88 76.85 18.53 o 1 13 1 64.58 80.58 16.84 o 2 13 1 162.92 182.11 26.26 o 3 13 1 91.42 92.43 20.74 o 4 13 1 216.67 202.37 25.63 o -3 14 1 10.10 -8.47 14.42 o -2 14 1 3.75 23.24 19.52 o -1 14 1 73.52 104.62 21.26 o 0 14 1 28.83 52.21 18.27 o 1 14 1 1.82 29.05 20.48 o 2 14 1 65.08 63.99 20.10 o 3 14 1 26.39 41.32 17.74 o -9 0 2 269.31 256.91 40.11 o -8 0 2 769.62 757.62 57.27 o -7 0 2 361.48 378.20 76.86 o -6 0 2 1069.93 1131.88 51.54 o -5 0 2 2882.40 2884.06 50.43 o -4 0 2 15.74 35.72 4.12 o -3 0 2 69.57 89.25 5.84 o -2 0 2 60.80 91.93 5.99 o -1 0 2 13233.50 10590.48 104.49 o 0 0 2 2914.19 2801.96 28.05 o 1 0 2 121.86 123.17 9.78 o 2 0 2 570.81 648.82 14.54 o 3 0 2 3856.16 3554.65 54.57 o 4 0 2 811.75 783.42 22.97 o 5 0 2 2202.56 2298.08 104.64 o 6 0 2 7.23 15.99 12.64 o 7 0 2 8.49 49.67 16.72 o 8 0 2 2.33 3.86 12.24 o 9 0 2 153.92 115.55 51.21 o -9 1 2 10.46 26.78 15.96 o -8 1 2 379.73 348.22 26.94 o -7 1 2 272.84 280.56 21.44 o -6 1 2 0.01 2.98 5.24 o -5 1 2 1246.26 1329.58 20.62 o -4 1 2 90.87 79.87 8.64 o -3 1 2 15.65 14.15 4.31 o -2 1 2 241.34 307.80 3.87 o -1 1 2 36.28 33.20 1.72 o 0 1 2 177.48 220.16 3.98 o 1 1 2 27423.60 22391.31 201.53 o 2 1 2 9.25 28.62 2.28 o 3 1 2 81.49 76.78 4.40 o 4 1 2 46.55 52.02 5.09 o 5 1 2 259.60 274.97 11.11 o 6 1 2 35.01 48.84 8.49 o 7 1 2 39.78 60.01 9.26 o 8 1 2 0.06 16.81 10.74 o 9 1 2 8.08 18.77 21.56 o -9 2 2 274.74 259.62 26.92 o -8 2 2 181.95 194.79 25.01 o -7 2 2 261.32 234.26 19.33 o -6 2 2 56.10 60.69 9.37 o -5 2 2 4.15 14.33 5.19 o -4 2 2 696.79 699.54 21.32 o -3 2 2 8843.83 8834.57 71.46 o -2 2 2 6147.90 6049.61 70.01 o -1 2 2 12858.55 10836.21 177.41 o 0 2 2 4274.38 4169.59 37.27 o 1 2 2 32.88 27.80 2.59 o 2 2 2 1641.84 1727.62 25.85 o 3 2 2 611.14 567.28 11.56 o 4 2 2 1376.57 1341.19 23.70 o 5 2 2 228.16 239.43 11.33 o 6 2 2 714.15 726.76 21.80 o 7 2 2 835.47 836.99 29.00 o 8 2 2 129.22 145.63 22.04 o 9 2 2 192.93 229.69 46.99 o -9 3 2 0.05 6.57 15.78 o -8 3 2 30.79 26.55 13.18 o -7 3 2 254.49 245.93 20.40 o -6 3 2 24.35 31.26 7.36 o -5 3 2 0.78 12.74 3.84 o -4 3 2 63.50 69.04 5.35 o -3 3 2 0.58 7.47 3.40 o -2 3 2 78.81 67.37 5.58 o -1 3 2 84.60 88.23 4.07 o 0 3 2 3506.74 3356.91 54.06 o 1 3 2 3928.84 3868.21 34.58 o 2 3 2 13.66 16.22 2.79 o 3 3 2 80.61 70.56 5.06 o 4 3 2 49.65 69.75 5.82 o 5 3 2 28.05 26.40 7.45 o 6 3 2 21.61 35.13 8.22 o 7 3 2 48.40 80.79 11.34 o 8 3 2 9.98 47.16 26.09 o 9 3 2 32.04 1.15 16.83 o -9 4 2 60.74 97.04 21.11 o -8 4 2 271.35 305.59 27.60 o -7 4 2 255.18 275.61 17.84 o -6 4 2 415.38 422.81 18.04 o -5 4 2 426.76 432.00 15.97 o -4 4 2 660.18 596.93 13.61 o -3 4 2 4073.26 4438.14 73.96 o -2 4 2 4546.99 4836.96 53.05 o -1 4 2 2886.64 2975.73 27.88 o 0 4 2 89.07 77.74 3.76 o 1 4 2 155.16 137.45 4.98 o 2 4 2 302.52 268.29 7.46 o 3 4 2 2731.24 2903.91 38.79 o 4 4 2 853.13 853.02 22.00 o 5 4 2 831.19 843.43 22.66 o 6 4 2 600.20 630.40 21.80 o 7 4 2 17.65 36.14 12.62 o 8 4 2 396.50 374.11 29.89 o 9 4 2 25.13 26.30 26.77 o -9 5 2 25.28 14.32 15.52 o -8 5 2 19.27 48.04 19.21 o -7 5 2 3.48 24.23 10.60 o -6 5 2 4.45 6.46 8.50 o -5 5 2 378.10 352.54 15.07 o -4 5 2 274.67 295.19 10.30 o -3 5 2 345.57 349.00 9.72 o -2 5 2 114.21 114.16 4.74 o -1 5 2 814.17 929.86 12.41 o 0 5 2 1187.15 1216.89 18.67 o 1 5 2 24.64 15.47 2.83 o 2 5 2 218.92 252.26 7.91 o 3 5 2 68.54 72.69 6.48 o 4 5 2 755.09 802.56 20.51 o 5 5 2 44.66 39.82 7.84 o 6 5 2 0.45 -1.16 5.92 o 7 5 2 121.68 121.00 13.54 o 8 5 2 45.94 80.46 29.99 o -8 6 2 100.71 105.37 20.15 o -7 6 2 912.64 860.54 33.57 o -6 6 2 1896.69 1838.89 46.83 o -5 6 2 257.83 224.03 11.37 o -4 6 2 1834.32 1923.57 33.80 o -3 6 2 270.29 255.64 8.66 o -2 6 2 346.69 351.10 10.17 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