#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/78/2207861.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_2207861_Fobs loop_ _publ_author_name 'Li, Bing' 'Wang, Yu-Hu' 'Gu, Wen' 'Liu, Xin' _publ_section_title ; [N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II) dinitrate methanol solvate ; _journal_coeditor_code RZ6141 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m83 _journal_page_last m84 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.409 _cell_angle_beta 103.988 _cell_angle_gamma 113.291 _cell_length_a 11.7178 _cell_length_b 12.1026 _cell_length_c 14.5284 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high 0.7987 _[local]_cod_data_source_file rz6141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 031118C in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.81 _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 3279.86 2040.48 52.59 o 2 0 0 128.45 161.23 7.44 o 3 0 0 18.50 26.29 5.95 o 4 0 0 3227.52 3416.41 71.94 o 5 0 0 123.07 99.03 7.02 o 6 0 0 150.89 161.07 9.82 o 7 0 0 34.13 50.51 17.86 o 8 0 0 411.41 406.32 16.99 o 9 0 0 440.97 453.47 18.75 o 10 0 0 401.76 387.46 28.28 o 11 0 0 43.71 40.18 16.87 o 12 0 0 2.28 -10.42 19.84 o -13 1 0 6.82 -15.88 21.83 o -12 1 0 39.21 33.24 20.34 o -11 1 0 130.89 117.58 20.84 o -10 1 0 223.73 210.13 14.72 o -9 1 0 21.58 20.59 8.77 o -8 1 0 129.81 118.19 10.16 o -7 1 0 132.74 135.01 9.29 o -6 1 0 2798.00 2830.28 56.13 o -5 1 0 1.29 24.31 7.94 o -4 1 0 451.08 440.32 18.36 o -3 1 0 117.46 129.98 7.94 o -2 1 0 1564.20 1887.68 49.11 o 1 1 0 1204.08 1275.98 34.73 o 2 1 0 14025.55 14789.42 256.26 o 3 1 0 2507.19 2565.49 48.94 o 4 1 0 908.78 879.36 21.04 o 5 1 0 627.25 618.45 17.71 o 6 1 0 1495.09 1618.20 42.67 o 7 1 0 1979.30 2055.66 45.42 o 8 1 0 349.11 344.55 16.14 o 9 1 0 51.43 40.50 10.17 o 10 1 0 161.55 179.09 23.32 o 11 1 0 15.70 38.20 19.35 o 12 1 0 0.43 23.81 19.35 o -13 2 0 117.29 125.51 25.80 o -12 2 0 1.76 -5.95 18.85 o -11 2 0 60.18 32.74 17.86 o -10 2 0 638.53 603.62 21.91 o -9 2 0 448.09 445.59 19.84 o -8 2 0 64.27 47.12 8.94 o -7 2 0 104.98 111.87 8.59 o -6 2 0 1751.45 1970.04 58.04 o -5 2 0 5123.52 5459.64 140.40 o -4 2 0 303.27 327.93 14.39 o -3 2 0 627.69 602.27 19.84 o -2 2 0 3268.28 3480.01 58.20 o -1 2 0 432.63 474.77 15.38 o 0 2 0 9003.28 8931.89 221.26 o 1 2 0 1019.46 1020.63 27.53 o 2 2 0 14017.10 15067.24 261.70 o 3 2 0 1925.63 1887.67 38.24 o 4 2 0 891.29 953.22 23.33 o 5 2 0 479.08 544.41 17.19 o 6 2 0 208.03 200.03 11.58 o 7 2 0 1944.26 1940.51 44.18 o 8 2 0 353.43 336.75 18.60 o 9 2 0 4.10 -9.92 15.38 o 10 2 0 156.05 189.51 23.32 o 11 2 0 144.04 176.12 25.30 o 12 2 0 3.74 0.00 19.35 o -13 3 0 60.94 59.04 20.84 o -12 3 0 120.51 120.06 21.33 o -11 3 0 51.29 68.96 17.36 o -10 3 0 4.91 8.79 9.06 o -9 3 0 138.27 130.11 11.56 o -8 3 0 729.91 756.54 22.27 o -7 3 0 65.58 55.07 11.41 o -6 3 0 395.58 409.78 19.35 o -5 3 0 608.12 627.57 23.32 o -4 3 0 660.21 574.46 25.30 o -3 3 0 17.18 24.01 6.95 o -2 3 0 783.44 711.13 15.33 o -1 3 0 2909.34 2823.18 64.00 o 0 3 0 7951.74 8324.88 151.56 o 1 3 0 23705.79 24668.50 425.69 o 2 3 0 8718.46 9380.33 288.98 o 3 3 0 80.45 86.58 7.89 o 4 3 0 1243.90 1195.00 28.77 o 5 3 0 64.19 74.29 11.41 o 6 3 0 471.41 455.29 21.58 o 7 3 0 182.75 183.91 16.62 o 8 3 0 8.43 14.08 11.01 o 9 3 0 89.79 90.79 17.86 o 10 3 0 60.20 75.41 20.84 o 11 3 0 16.81 6.45 21.33 o -14 4 0 73.33 76.90 22.82 o -13 4 0 83.97 91.28 22.82 o -12 4 0 137.11 129.98 21.33 o -11 4 0 1.91 7.71 10.51 o -10 4 0 215.48 226.21 14.68 o -9 4 0 6.63 5.18 13.64 o -8 4 0 95.18 84.34 13.89 o -7 4 0 818.56 790.30 30.76 o -6 4 0 744.14 767.70 19.21 o -5 4 0 1340.37 1406.41 28.81 o -4 4 0 209.95 194.81 8.19 o -3 4 0 378.95 384.01 11.21 o -2 4 0 547.25 519.90 37.95 o -1 4 0 487.45 472.04 12.63 o 0 4 0 2573.78 2575.86 49.59 o 1 4 0 982.19 1064.81 24.84 o 2 4 0 2881.39 2746.12 54.71 o 3 4 0 278.87 271.38 12.22 o 4 4 0 661.46 796.81 22.79 o 5 4 0 175.93 184.68 12.28 o 6 4 0 150.33 119.08 13.15 o 7 4 0 865.22 861.95 27.36 o 8 4 0 21.43 2.48 16.37 o 9 4 0 2.10 -5.46 17.86 o 10 4 0 34.68 35.22 18.36 o -14 5 0 6.31 30.26 23.32 o -13 5 0 36.36 54.08 20.34 o -12 5 0 290.60 330.90 26.79 o -11 5 0 98.59 112.53 21.08 o -10 5 0 37.35 61.93 15.63 o -9 5 0 1052.71 1083.30 29.09 o -8 5 0 952.43 923.42 24.64 o -7 5 0 693.92 686.92 19.61 o -6 5 0 196.59 178.77 9.80 o -5 5 0 2562.53 2784.49 51.56 o -4 5 0 508.18 616.15 16.03 o -3 5 0 6.68 -5.09 5.21 o -2 5 0 1003.13 936.55 21.18 o -1 5 0 117.61 123.34 7.75 o 0 5 0 977.78 973.83 32.25 o 1 5 0 7304.42 8076.86 145.91 o 2 5 0 1383.27 1413.71 32.95 o 3 5 0 53.83 53.98 11.16 o 4 5 0 47.05 39.58 8.82 o 5 5 0 882.65 920.24 27.54 o 6 5 0 1.32 2.16 9.75 o 7 5 0 61.10 61.50 11.87 o 8 5 0 390.49 424.17 30.26 o 9 5 0 57.00 65.98 20.34 o 10 5 0 27.49 8.93 21.33 o -14 6 0 0.58 20.84 24.81 o -13 6 0 0.44 -5.74 14.64 o -12 6 0 621.62 684.13 21.17 o -11 6 0 32.59 50.18 18.02 o -10 6 0 81.31 76.80 9.26 o -9 6 0 193.35 185.80 13.85 o -8 6 0 1323.57 1317.59 31.57 o -7 6 0 225.85 182.90 12.90 o -6 6 0 21.50 25.63 7.34 o -5 6 0 295.61 340.75 12.42 o -4 6 0 59.66 25.02 8.43 o -3 6 0 25.74 20.96 7.63 o -2 6 0 2228.78 2306.44 87.07 o -1 6 0 383.06 413.20 22.57 o 0 6 0 995.09 980.21 24.99 o 1 6 0 3375.81 3509.85 69.42 o 2 6 0 1875.59 1785.89 82.11 o 3 6 0 122.18 137.96 11.65 o 4 6 0 20.04 20.37 8.94 o 5 6 0 737.22 757.25 25.60 o 6 6 0 89.02 85.47 12.90 o 7 6 0 104.61 89.05 13.50 o 8 6 0 101.41 96.74 21.83 o 9 6 0 34.49 31.25 21.33 o -13 7 0 404.10 517.93 35.72 o -12 7 0 61.44 26.29 20.84 o -11 7 0 39.27 40.68 12.63 o -10 7 0 116.15 104.18 9.76 o -9 7 0 420.54 387.99 17.30 o -8 7 0 25.44 33.32 10.31 o -7 7 0 199.38 188.46 12.07 o -6 7 0 268.73 270.89 12.57 o -5 7 0 612.91 571.55 17.37 o -4 7 0 5.03 -7.94 7.94 o -3 7 0 184.85 188.12 10.59 o -2 7 0 3189.44 3139.99 61.35 o -1 7 0 2584.20 2604.91 80.37 o 0 7 0 3.51 -4.26 8.40 o 1 7 0 393.91 403.73 16.59 o 2 7 0 974.24 960.82 27.81 o 3 7 0 328.94 317.22 16.64 o 4 7 0 547.08 472.17 20.34 o 5 7 0 6.81 -11.05 11.05 o 6 7 0 16.44 19.03 11.92 o 7 7 0 40.49 40.18 19.84 o 8 7 0 303.27 282.28 29.27 o -12 8 0 328.40 360.85 20.52 o -11 8 0 3.15 -0.16 15.88 o -10 8 0 2.58 -1.97 10.70 o -9 8 0 435.01 434.04 18.29 o -8 8 0 1333.46 1314.62 32.63 o -7 8 0 177.64 186.08 12.77 o -6 8 0 1.59 12.68 8.75 o -5 8 0 1584.78 1651.68 66.97 o -4 8 0 705.60 692.99 20.48 o -3 8 0 532.37 466.34 24.81 o -2 8 0 256.54 232.67 18.85 o -1 8 0 51.89 49.45 15.63 o 0 8 0 128.76 139.91 13.15 o 1 8 0 461.44 475.73 19.61 o 2 8 0 426.27 453.82 19.64 o 3 8 0 482.35 495.80 21.20 o 4 8 0 7.30 15.63 11.58 o 5 8 0 133.92 131.97 14.73 o 6 8 0 153.00 135.16 21.08 o 7 8 0 16.58 18.36 17.86 o -12 9 0 25.72 19.35 21.33 o -11 9 0 2.72 -18.60 18.60 o -10 9 0 206.58 237.95 16.62 o -9 9 0 104.28 122.03 12.80 o -8 9 0 1.07 -5.51 25.30 o -7 9 0 1173.93 1128.86 29.73 o -6 9 0 982.47 951.39 65.73 o -5 9 0 5.56 7.21 8.40 o -4 9 0 31.03 8.93 13.39 o -3 9 0 45.89 28.28 12.40 o -2 9 0 75.94 89.30 15.38 o -1 9 0 132.37 104.18 16.37 o 0 9 0 697.82 689.09 35.22 o 1 9 0 210.49 191.50 20.34 o 2 9 0 1158.64 1203.50 34.52 o 3 9 0 519.28 557.90 23.68 o 4 9 0 87.28 74.64 25.30 o 5 9 0 119.66 130.25 16.84 o 6 9 0 97.10 93.27 23.81 o -12 10 0 66.74 81.86 24.81 o -11 10 0 6.15 -1.98 20.34 o -10 10 0 167.82 199.93 23.32 o -9 10 0 314.44 347.27 17.80 o -8 10 0 34.23 31.26 18.36 o -7 10 0 58.88 59.05 13.15 o -6 10 0 179.02 176.29 13.33 o -5 10 0 465.41 442.03 27.29 o -4 10 0 10.79 11.41 12.90 o -3 10 0 74.96 63.01 16.87 o -2 10 0 5.86 17.36 15.88 o -1 10 0 165.22 166.69 21.33 o 0 10 0 287.43 305.11 24.81 o 1 10 0 9.37 27.29 17.36 o 2 10 0 292.77 271.87 26.29 o 3 10 0 11.43 6.45 18.36 o 4 10 0 41.96 43.16 20.34 o -13 11 0 7.02 32.74 26.79 o -12 11 0 103.82 126.01 23.81 o -11 11 0 275.52 332.39 31.25 o -10 11 0 0.43 4.96 20.34 o -9 11 0 44.67 46.63 17.36 o -8 11 0 15.02 27.43 11.79 o -7 11 0 590.29 592.89 22.11 o -6 11 0 186.29 156.46 12.98 o -5 11 0 185.41 150.32 20.84 o -4 11 0 314.19 320.98 24.81 o -3 11 0 152.17 164.71 22.32 o -2 11 0 385.84 373.57 28.77 o -1 11 0 36.82 30.26 15.88 o 0 11 0 213.95 215.31 24.31 o 1 11 0 172.22 181.57 23.81 o 2 11 0 58.82 32.74 19.84 o 3 11 0 25.41 45.15 20.84 o 4 11 0 38.08 35.22 22.82 o -12 12 0 1.71 -12.40 26.29 o -11 12 0 108.66 118.07 25.80 o -10 12 0 251.91 262.94 27.29 o -9 12 0 29.92 38.20 17.86 o -8 12 0 16.87 22.32 16.87 o -7 12 0 31.49 19.39 11.68 o -6 12 0 431.22 451.95 30.76 o -5 12 0 53.89 50.11 19.35 o -4 12 0 3.07 3.97 14.88 o -3 12 0 338.18 320.98 26.79 o -2 12 0 56.36 85.33 19.35 o -1 12 0 88.89 90.29 18.85 o 0 12 0 47.43 62.51 17.86 o 1 12 0 6.74 5.46 19.84 o 2 12 0 16.48 54.08 21.33 o 3 12 0 105.28 88.80 23.81 o -11 13 0 54.49 69.95 24.31 o -10 13 0 6.57 19.35 23.81 o -9 13 0 25.46 49.61 22.82 o -8 13 0 25.60 30.76 21.83 o -7 13 0 60.38 66.97 21.33 o -6 13 0 0.55 4.96 16.87 o -5 13 0 340.23 312.05 27.78 o -4 13 0 284.44 306.10 27.29 o -3 13 0 85.48 99.72 19.84 o -2 13 0 37.20 32.74 16.87 o -1 13 0 7.21 15.38 17.36 o 0 13 0 189.60 216.80 27.29 o 1 13 0 32.39 58.04 23.32 o -10 14 0 56.19 82.85 27.29 o -9 14 0 6.58 -5.95 23.32 o -8 14 0 1.08 16.37 22.82 o -7 14 0 11.04 29.27 22.82 o -6 14 0 145.55 155.78 26.29 o -5 14 0 51.98 99.72 23.32 o -4 14 0 47.18 56.06 21.33 o -2 14 0 61.81 67.97 20.84 o -1 14 0 31.43 34.73 23.32 o -7 15 0 2.20 28.77 24.81 o -6 15 0 90.61 63.01 23.32 o -5 15 0 110.76 122.54 24.31 o 4 -15 1 59.29 83.84 25.80 o 5 -15 1 2.59 -11.91 22.82 o 6 -15 1 35.54 31.75 24.31 o 7 -15 1 41.17 38.70 21.83 o 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185.60 14.53 o 9 -10 1 73.79 87.54 12.28 o 10 -10 1 9.27 33.24 14.03 o 11 -10 1 309.90 300.64 29.27 o 12 -10 1 51.11 53.58 23.81 o -7 -9 1 7.45 13.89 22.32 o -6 -9 1 2.99 -14.62 14.62 o -5 -9 1 6.58 -12.61 12.61 o -4 -9 1 230.16 238.80 17.65 o -3 -9 1 536.63 534.99 23.28 o -2 -9 1 206.29 197.45 22.82 o -1 -9 1 2.56 13.89 14.39 o 0 -9 1 1121.36 1229.85 50.60 o 1 -9 1 85.18 54.08 15.38 o 2 -9 1 91.36 129.98 16.87 o 3 -9 1 48.74 19.35 14.39 o 4 -9 1 535.68 537.40 19.14 o 5 -9 1 753.26 743.75 22.67 o 6 -9 1 489.14 497.04 27.29 o 7 -9 1 22.16 40.89 15.13 o 8 -9 1 576.93 595.26 21.52 o 9 -9 1 12.20 18.60 15.13 o 10 -9 1 70.33 72.35 13.33 o 11 -9 1 4.28 -8.27 16.62 o 12 -9 1 148.93 124.03 24.31 o -8 -8 1 140.09 152.80 26.79 o -7 -8 1 106.40 84.34 21.83 o -6 -8 1 342.52 353.74 20.55 o -5 -8 1 6.39 11.07 12.07 o -4 -8 1 2.54 0.16 11.36 o -3 -8 1 6.91 -0.29 13.64 o -2 -8 1 36.38 58.38 13.64 o -1 -8 1 0.72 -2.19 9.96 o 0 -8 1 3.04 -9.60 9.60 o 1 -8 1 805.53 827.50 36.71 o 2 -8 1 200.13 173.14 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