#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222076.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_2222076_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Wang, Hao' 'Hu, Shi-Wei' 'Qin, Pei-Wen' 'Li, Shi-Jie' _publ_section_title ; catena-Poly[[diaqua(1,10-phenanthroline-\k^2^N,N')nickel(II)]-\m-1H-benzimidazole-5,6-dicarboxylato-\k^2^N^3^:O^6^] ; _journal_coeditor_code IM2119 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m701 _journal_volume 65 _journal_year 2009 _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 129.087 _cell_angle_gamma 90.000 _cell_length_a 10.0210 _cell_length_b 16.9800 _cell_length_c 15.3270 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file im2119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P21/c New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.67 _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 2925.37 2633.30 149.28 o 3 0 0 230.88 228.75 4.96 o 4 0 0 169.26 198.01 11.41 o 5 0 0 159.04 172.49 22.43 o 6 0 0 3452.34 3400.63 149.67 o 7 0 0 4560.32 4705.50 221.99 o 8 0 0 10.97 7.55 13.38 o 9 0 0 369.25 360.36 39.18 o 2 1 0 54.97 40.92 2.01 o 3 1 0 2959.48 3122.58 48.49 o 4 1 0 2046.84 2014.47 32.52 o 5 1 0 185.33 166.09 4.69 o 6 1 0 2873.65 2799.43 103.05 o 7 1 0 524.05 506.68 30.35 o 8 1 0 87.66 86.32 14.09 o 9 1 0 61.39 66.63 16.14 o 1 2 0 11020.33 12090.29 195.46 o 2 2 0 2599.91 2606.02 34.96 o 3 2 0 808.69 771.17 11.72 o 4 2 0 1.40 1.52 1.35 o 5 2 0 561.26 523.38 11.46 o 6 2 0 257.84 251.05 17.52 o 7 2 0 128.26 126.31 19.70 o 8 2 0 115.23 134.20 16.86 o 9 2 0 383.22 372.79 27.74 o 1 3 0 452.16 493.84 11.77 o 2 3 0 174.72 155.33 3.22 o 3 3 0 1138.12 1063.26 15.07 o 4 3 0 1596.88 1379.35 25.29 o 5 3 0 2481.57 2358.42 37.59 o 6 3 0 1617.09 1560.64 56.58 o 7 3 0 37.78 38.36 10.90 o 8 3 0 1.32 5.33 9.31 o 9 3 0 1.07 -0.98 10.09 o 0 4 0 526.85 575.09 33.65 o 1 4 0 184.09 204.08 5.43 o 2 4 0 139.01 122.94 6.43 o 3 4 0 2133.38 2189.28 37.42 o 4 4 0 824.90 799.17 15.34 o 5 4 0 15.69 18.05 3.74 o 6 4 0 0.63 0.84 3.48 o 7 4 0 30.20 20.76 11.27 o 8 4 0 2.96 1.88 8.28 o 9 4 0 2.98 2.03 10.98 o 1 5 0 204.44 210.02 9.94 o 2 5 0 889.50 882.17 15.47 o 3 5 0 5585.70 5558.22 104.64 o 4 5 0 6760.34 7072.84 152.59 o 5 5 0 804.64 745.04 14.06 o 6 5 0 1511.66 1544.28 29.42 o 7 5 0 1041.45 1084.87 26.50 o 8 5 0 666.66 718.44 40.59 o 9 5 0 1.39 -10.53 14.24 o 0 6 0 265.39 294.68 15.59 o 1 6 0 2728.29 2582.10 44.89 o 2 6 0 3349.99 3458.98 55.36 o 3 6 0 3786.77 4039.86 72.02 o 4 6 0 538.90 556.72 13.98 o 5 6 0 181.32 174.66 4.65 o 6 6 0 224.19 225.98 9.59 o 7 6 0 794.23 816.68 22.96 o 8 6 0 594.43 618.52 38.87 o 1 7 0 7.26 15.17 3.17 o 2 7 0 1799.39 2015.39 34.97 o 3 7 0 29.64 50.34 4.67 o 4 7 0 26.55 38.56 6.97 o 5 7 0 258.05 261.83 9.55 o 6 7 0 70.38 80.66 3.73 o 7 7 0 362.39 398.44 16.53 o 8 7 0 5.49 4.63 5.86 o 0 8 0 14.65 36.10 4.41 o 1 8 0 1085.99 944.33 14.15 o 2 8 0 2993.12 2949.80 53.65 o 3 8 0 155.46 153.76 7.18 o 4 8 0 1171.87 1269.43 21.16 o 5 8 0 400.47 372.48 8.35 o 6 8 0 307.48 305.23 7.86 o 7 8 0 803.63 858.65 22.14 o 8 8 0 1142.98 1167.12 49.12 o 1 9 0 338.79 331.33 7.70 o 2 9 0 324.35 321.16 7.30 o 3 9 0 92.18 79.37 3.99 o 4 9 0 323.36 296.09 12.55 o 5 9 0 6.87 7.41 2.64 o 6 9 0 321.09 293.44 8.17 o 7 9 0 968.47 945.45 43.17 o 8 9 0 102.69 117.01 9.80 o 0 10 0 1955.56 2406.65 53.45 o 1 10 0 44.38 30.27 5.19 o 2 10 0 2184.91 2112.91 32.91 o 3 10 0 9.57 9.84 3.34 o 4 10 0 885.80 913.72 19.32 o 5 10 0 506.68 484.03 11.56 o 6 10 0 42.03 39.70 4.22 o 7 10 0 369.38 400.14 20.22 o 8 10 0 220.68 231.40 15.13 o 1 11 0 158.17 152.62 6.92 o 2 11 0 3106.28 3109.33 54.67 o 3 11 0 2241.73 2255.73 39.95 o 4 11 0 730.68 735.22 18.05 o 5 11 0 1152.93 1196.68 24.88 o 6 11 0 41.84 47.87 4.34 o 7 11 0 371.47 437.61 22.46 o 0 12 0 143.44 140.63 8.96 o 1 12 0 85.65 73.65 5.31 o 2 12 0 481.86 456.10 14.28 o 3 12 0 9.69 10.98 5.37 o 4 12 0 7.25 11.40 3.12 o 5 12 0 753.56 765.59 31.97 o 6 12 0 27.99 29.89 3.10 o 7 12 0 110.48 101.04 15.36 o 1 13 0 1146.15 1140.00 22.45 o 2 13 0 1977.05 1995.58 38.94 o 3 13 0 1183.28 1150.98 22.79 o 4 13 0 1605.00 1692.88 44.90 o 5 13 0 1133.75 1114.70 52.92 o 6 13 0 225.98 215.78 7.04 o 7 13 0 26.40 18.36 6.98 o 0 14 0 3133.16 3209.22 85.43 o 1 14 0 2454.00 2427.43 47.54 o 2 14 0 626.29 617.73 17.39 o 3 14 0 502.92 494.35 17.08 o 4 14 0 523.67 529.83 13.48 o 5 14 0 101.16 104.43 8.11 o 6 14 0 518.73 482.73 23.28 o 1 15 0 19.31 19.71 6.80 o 2 15 0 139.67 134.71 8.35 o 3 15 0 178.95 174.01 10.63 o 4 15 0 67.05 71.76 6.34 o 5 15 0 6.78 1.97 3.33 o 6 15 0 123.48 125.90 13.13 o 0 16 0 1600.78 1614.86 48.01 o 1 16 0 1320.51 1328.59 31.69 o 2 16 0 153.48 169.59 9.19 o 3 16 0 62.42 81.44 7.41 o 4 16 0 1.96 2.25 5.28 o 5 16 0 0.34 2.43 3.23 o 1 17 0 76.52 75.23 8.85 o 2 17 0 189.56 189.25 10.73 o 3 17 0 42.77 40.67 8.10 o 4 17 0 18.56 12.67 5.47 o 5 17 0 103.21 93.50 9.00 o 0 18 0 1150.72 1168.16 42.68 o 1 18 0 266.43 274.73 12.74 o 2 18 0 437.02 426.73 19.26 o 3 18 0 98.32 86.51 8.88 o 4 18 0 4.65 6.13 4.57 o 1 19 0 106.15 90.43 10.23 o 2 19 0 2.42 6.27 5.71 o 3 19 0 970.94 986.03 33.09 o 0 20 0 21.19 13.50 11.08 o 1 20 0 150.38 149.33 13.17 o -9 1 1 1.08 5.36 7.58 o -8 1 1 31.01 39.20 12.15 o -7 1 1 2391.41 2148.70 87.42 o -6 1 1 5252.91 5334.08 110.66 o -5 1 1 10692.80 11179.44 294.30 o -4 1 1 6527.11 6753.36 117.76 o -3 1 1 1688.42 1596.42 24.04 o -2 1 1 499.35 417.16 7.09 o 1 1 1 7559.59 8058.23 167.83 o 2 1 1 148.72 143.36 2.62 o 3 1 1 8198.45 8153.61 235.04 o 4 1 1 1103.92 960.97 20.13 o 5 1 1 861.63 832.42 44.47 o 6 1 1 39.18 30.86 13.48 o 7 1 1 1.96 7.87 11.07 o 8 1 1 0.29 8.09 12.37 o -9 2 1 166.76 184.31 19.33 o -8 2 1 583.48 585.49 31.39 o -7 2 1 299.30 279.99 11.83 o -6 2 1 304.83 304.45 7.39 o -5 2 1 2656.78 2686.74 37.92 o -4 2 1 594.69 493.71 8.33 o -3 2 1 503.76 407.68 6.59 o -2 2 1 4619.50 4956.35 66.67 o -1 2 1 15923.85 18901.08 388.35 o 1 2 1 796.52 656.81 18.57 o 2 2 1 1521.01 1472.64 39.83 o 3 2 1 2325.88 2489.94 41.47 o 4 2 1 76.24 91.14 3.24 o 5 2 1 1035.63 1001.45 19.46 o 6 2 1 1952.85 1964.05 104.92 o 7 2 1 611.59 630.72 30.66 o 8 2 1 294.28 338.18 28.86 o -9 3 1 313.60 339.28 24.92 o -8 3 1 536.01 525.65 27.35 o -7 3 1 337.36 340.75 25.72 o -6 3 1 161.82 173.92 5.77 o -5 3 1 1861.56 1835.90 31.32 o -4 3 1 119.77 106.20 4.19 o -3 3 1 2344.80 2348.52 32.15 o -2 3 1 3478.81 3500.50 46.05 o -1 3 1 660.64 666.61 16.51 o 0 3 1 5323.09 6016.82 82.77 o 1 3 1 1.11 18.40 1.52 o 2 3 1 5.89 7.47 0.98 o 3 3 1 212.58 220.81 5.34 o 4 3 1 1024.67 933.68 16.25 o 5 3 1 118.70 110.82 4.23 o 6 3 1 294.32 269.64 31.89 o 7 3 1 97.34 101.87 17.17 o 8 3 1 0.17 -0.02 12.76 o -9 4 1 582.40 650.25 37.59 o -8 4 1 214.14 238.57 23.34 o -7 4 1 116.77 117.48 18.99 o -6 4 1 0.16 1.28 0.98 o -5 4 1 129.41 121.48 7.73 o -4 4 1 1247.72 1263.17 19.52 o -3 4 1 4617.53 4525.66 63.76 o -2 4 1 2136.17 1848.65 38.08 o -1 4 1 6179.93 6718.62 100.87 o 0 4 1 36.56 60.41 6.50 o 1 4 1 6775.72 7283.60 127.38 o 2 4 1 1446.61 1454.73 18.96 o 3 4 1 56.30 51.18 2.29 o 4 4 1 794.32 763.61 16.96 o 5 4 1 479.19 469.16 13.80 o 6 4 1 1774.50 1766.89 36.06 o 7 4 1 627.13 614.39 31.20 o 8 4 1 881.27 926.77 54.18 o -9 5 1 45.20 43.65 14.34 o -8 5 1 14.47 12.84 10.83 o -7 5 1 4.49 9.56 3.84 o -6 5 1 27.70 23.55 5.78 o -5 5 1 1299.55 1306.95 20.56 o -4 5 1 4426.02 4502.45 75.70 o -3 5 1 505.94 485.52 8.79 o -2 5 1 255.57 260.35 6.54 o -1 5 1 3747.62 3702.52 50.85 o 0 5 1 15.75 18.40 3.12 o 1 5 1 73.08 81.06 3.72 o 2 5 1 9872.51 11006.80 240.22 o 3 5 1 3138.22 3087.22 55.09 o 4 5 1 3.20 7.02 1.55 o 5 5 1 2246.75 2225.86 43.05 o 6 5 1 668.70 707.32 16.30 o 7 5 1 85.19 89.81 7.98 o 8 5 1 4.72 2.60 11.41 o -9 6 1 195.40 155.44 57.16 o -8 6 1 35.74 35.14 16.81 o -7 6 1 18.07 15.54 2.27 o -6 6 1 309.71 367.73 15.76 o -5 6 1 37.36 36.20 4.35 o -4 6 1 510.66 460.37 8.47 o -3 6 1 6101.24 6414.02 102.18 o -2 6 1 2641.98 2693.31 39.01 o -1 6 1 8.00 9.24 3.15 o 0 6 1 1554.45 1570.64 27.27 o 1 6 1 5655.11 5645.87 96.86 o 2 6 1 14.55 7.60 1.56 o 3 6 1 206.49 226.69 8.46 o 4 6 1 394.06 393.82 6.94 o 5 6 1 149.48 152.22 6.67 o 6 6 1 28.54 18.61 3.86 o 7 6 1 869.13 844.47 22.25 o 8 6 1 341.99 340.43 31.12 o -9 7 1 96.77 113.14 19.12 o -8 7 1 1193.48 1248.91 39.52 o -7 7 1 2417.81 2285.42 49.71 o -6 7 1 216.94 221.90 10.00 o -5 7 1 62.62 54.78 8.71 o -4 7 1 4072.62 4137.12 104.78 o -3 7 1 3829.39 3841.82 71.13 o -2 7 1 1933.27 1935.19 33.95 o -1 7 1 773.21 831.61 16.60 o 0 7 1 90.32 92.01 6.00 o 1 7 1 1663.73 1551.31 21.44 o 2 7 1 7905.95 8035.56 134.63 o 3 7 1 7388.90 7618.99 140.25 o 4 7 1 4864.86 4813.78 81.72 o 5 7 1 1252.73 1196.44 20.01 o 6 7 1 1345.68 1406.64 37.67 o 7 7 1 174.00 175.98 11.09 o 8 7 1 8.51 24.01 15.72 o -8 8 1 90.06 120.64 13.64 o -7 8 1 11.56 18.46 9.49 o -6 8 1 390.36 428.46 20.48 o -5 8 1 169.85 158.78 8.49 o -4 8 1 332.07 349.55 10.91 o -3 8 1 532.15 500.46 12.79 o -2 8 1 2687.18 2947.32 49.17 o -1 8 1 415.20 387.37 10.37 o 0 8 1 26.74 31.01 3.77 o 1 8 1 210.05 211.65 5.41 o 2 8 1 1381.68 1300.98 19.32 o 3 8 1 42.72 52.64 4.81 o 4 8 1 8.86 5.01 2.34 o 5 8 1 144.69 139.92 4.56 o 6 8 1 275.06 252.21 12.11 o 7 8 1 11.85 8.95 6.44 o 8 8 1 167.42 138.38 29.55 o -8 9 1 386.62 381.11 20.18 o -7 9 1 303.07 294.07 16.24 o -6 9 1 320.93 305.78 6.96 o -5 9 1 393.86 426.88 14.84 o -4 9 1 1193.73 1126.11 23.95 o -3 9 1 2410.77 2444.97 46.08 o -2 9 1 119.52 119.42 7.28 o -1 9 1 1.63 2.78 2.95 o 0 9 1 120.27 132.74 6.19 o 1 9 1 4825.03 4703.31 75.12 o 2 9 1 10126.79 10576.15 196.91 o 3 9 1 4446.26 4390.10 79.90 o 4 9 1 424.29 383.82 9.28 o 5 9 1 930.14 853.73 17.07 o 6 9 1 528.88 543.01 22.16 o 7 9 1 622.50 618.48 19.12 o -8 10 1 76.82 90.29 11.95 o -7 10 1 6.30 8.93 2.88 o -6 10 1 30.59 29.00 2.82 o -5 10 1 621.27 619.74 19.88 o -4 10 1 973.15 945.69 23.21 o -3 10 1 474.47 441.77 13.60 o -2 10 1 2827.56 2749.83 53.61 o -1 10 1 2105.58 2058.32 42.18 o 0 10 1 1266.67 1197.76 19.45 o 1 10 1 374.64 310.92 11.19 o 2 10 1 903.72 852.27 19.82 o 3 10 1 1743.96 1782.58 38.11 o 4 10 1 39.60 40.05 5.26 o 5 10 1 1402.99 1320.65 24.29 o 6 10 1 192.52 181.26 10.49 o 7 10 1 276.31 286.41 13.22 o -8 11 1 16.98 11.04 6.01 o -7 11 1 47.55 49.90 6.81 o -6 11 1 4.48 1.58 4.88 o -5 11 1 0.70 1.38 3.57 o -4 11 1 161.08 179.00 12.15 o -3 11 1 330.21 307.02 12.05 o -2 11 1 450.11 427.33 13.89 o -1 11 1 10.98 17.86 3.97 o 0 11 1 477.40 496.49 11.02 o 1 11 1 110.25 123.40 5.75 o 2 11 1 371.17 321.55 9.41 o 3 11 1 136.87 136.28 6.72 o 4 11 1 362.88 334.52 16.90 o 5 11 1 623.95 584.12 13.74 o 6 11 1 64.19 57.39 7.05 o 7 11 1 15.83 31.50 8.92 o -7 12 1 359.69 352.59 20.41 o -6 12 1 417.85 420.80 15.20 o -5 12 1 152.98 141.31 6.95 o -4 12 1 2788.73 2796.98 51.07 o -3 12 1 3676.90 3679.19 62.86 o -2 12 1 8300.50 8749.07 167.85 o -1 12 1 5347.23 5483.64 101.03 o 0 12 1 1502.60 1374.92 27.07 o 1 12 1 663.33 621.59 13.83 o 2 12 1 1.60 1.74 3.55 o 3 12 1 14.82 15.75 3.36 o 4 12 1 98.88 92.62 5.16 o 5 12 1 629.56 573.17 15.39 o 6 12 1 114.20 98.63 7.42 o 7 12 1 72.83 65.13 13.46 o -7 13 1 377.92 388.26 17.55 o -6 13 1 299.83 295.72 15.19 o -5 13 1 746.11 774.64 21.54 o -4 13 1 3.43 7.05 3.66 o -3 13 1 408.21 412.81 13.48 o -2 13 1 189.05 181.22 13.95 o -1 13 1 183.58 195.08 11.30 o 0 13 1 394.67 344.98 12.27 o 1 13 1 181.57 191.33 9.38 o 2 13 1 355.68 335.73 10.14 o 3 13 1 419.76 414.44 14.14 o 4 13 1 1180.33 1128.66 36.33 o 5 13 1 279.77 244.01 8.74 o 6 13 1 31.86 29.79 4.46 o -7 14 1 187.88 176.16 13.71 o -6 14 1 58.29 60.02 5.21 o -5 14 1 472.30 487.60 14.33 o -4 14 1 26.24 19.68 5.88 o -3 14 1 387.90 395.57 13.30 o -2 14 1 255.47 241.80 13.36 o -1 14 1 1344.81 1306.86 25.49 o 0 14 1 872.23 863.18 20.60 o 1 14 1 24.50 22.01 6.76 o 2 14 1 11.29 7.43 4.57 o 3 14 1 92.74 89.08 6.26 o 4 14 1 77.64 67.21 5.66 o 5 14 1 7.38 12.26 3.10 o 6 14 1 129.53 127.22 7.49 o -6 15 1 1230.53 1205.53 45.33 o -5 15 1 398.09 431.38 15.97 o -4 15 1 297.98 312.93 11.34 o -3 15 1 340.04 342.29 12.37 o -2 15 1 120.27 124.47 9.24 o -1 15 1 2.30 3.29 3.73 o 0 15 1 526.37 520.51 16.99 o 1 15 1 1469.85 1545.31 31.68 o 2 15 1 182.12 184.58 9.51 o 3 15 1 706.46 711.16 20.15 o 4 15 1 1687.59 1671.37 77.84 o 5 15 1 217.12 229.55 8.41 o -6 16 1 1.89 3.65 5.11 o -5 16 1 1.64 1.06 3.78 o -4 16 1 92.42 84.98 8.98 o -3 16 1 128.87 131.42 8.35 o -2 16 1 1031.56 976.63 24.40 o -1 16 1 107.00 104.63 10.51 o 0 16 1 68.11 72.48 7.13 o 1 16 1 158.96 162.99 11.21 o 2 16 1 324.85 314.36 11.80 o 3 16 1 21.82 17.00 5.11 o 4 16 1 171.33 171.70 11.11 o 5 16 1 100.35 96.44 13.98 o -5 17 1 861.12 869.78 31.79 o -4 17 1 377.09 378.42 16.17 o -3 17 1 1.06 3.85 5.13 o -2 17 1 87.34 72.09 9.34 o -1 17 1 0.58 -0.36 4.19 o 0 17 1 167.46 166.26 12.53 o 1 17 1 78.86 81.51 8.59 o 2 17 1 343.35 357.13 14.79 o 3 17 1 267.14 293.28 16.43 o 4 17 1 26.02 24.80 5.10 o -4 18 1 205.35 212.44 17.53 o -3 18 1 10.16 10.67 6.55 o -2 18 1 155.13 163.87 12.93 o -1 18 1 688.83 699.63 32.29 o 0 18 1 559.75 560.07 20.02 o 1 18 1 544.80 535.01 20.08 o 2 18 1 37.91 37.17 8.53 o 3 18 1 74.36 68.77 7.74 o -3 19 1 3.43 -0.64 4.28 o -2 19 1 40.53 36.80 7.50 o -1 19 1 18.23 19.81 6.45 o 0 19 1 97.65 84.14 12.14 o 1 19 1 1.29 0.46 4.38 o 2 19 1 352.62 352.82 29.89 o -2 20 1 281.84 270.42 18.20 o -1 20 1 104.43 107.43 15.38 o 0 20 1 368.96 386.58 27.25 o 1 20 1 44.92 41.37 8.21 o -10 0 2 1053.06 1140.55 86.67 o -9 0 2 506.89 550.59 33.46 o -8 0 2 161.96 170.55 5.59 o -7 0 2 44.98 49.19 4.04 o -6 0 2 840.01 871.57 20.00 o -5 0 2 7233.62 7406.02 161.11 o -4 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