#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:44:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181190 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/69/2226997.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_2226997_Fobs loop_ _publ_author_name 'Li, Ke' 'Sun, Tao' 'Yang, Yang' 'Jia, Beibei' 'Wu, Huilu' _publ_section_title ; Aqua(dimethylformamide){tris[(1-methyl-1H-benzimidazol-2-yl)methyl]amine}nickel(II) dipicrate ; _journal_coeditor_code LH5085 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1025 _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 108.583 _cell_angle_beta 95.703 _cell_angle_gamma 99.506 _cell_length_a 12.0768 _cell_length_b 13.2619 _cell_length_c 15.3544 _exptl_crystal_F_000 1091.73 _reflns_d_resolution_high 0.8255 _cod_data_source_file lh5085Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G0554 in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.99 _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 2 0 0 1066.83 903.00 11.26 o 3 0 0 1395.35 1284.95 14.03 o 4 0 0 891.50 752.55 12.38 o 5 0 0 50.68 84.53 10.98 o 6 0 0 1209.09 1209.93 17.63 o 7 0 0 515.29 538.82 13.69 o 8 0 0 498.39 513.63 18.08 o 9 0 0 1.35 5.86 8.88 o 10 0 0 614.27 563.46 20.65 o 11 0 0 1373.65 1466.33 31.44 o 12 0 0 493.93 557.75 32.35 o 13 0 0 248.21 227.55 135.84 o 14 0 0 1.39 9.14 15.27 o -14 1 0 183.41 28.87 23.29 o -13 1 0 20.07 6.14 15.97 o -12 1 0 15.38 11.51 11.13 o -11 1 0 735.66 794.86 21.78 o -10 1 0 1041.15 1155.80 24.08 o -9 1 0 293.59 360.21 28.30 o -8 1 0 1523.34 1595.95 21.09 o -7 1 0 2741.74 2884.20 23.90 o -6 1 0 280.31 243.15 9.16 o -5 1 0 60.93 59.18 8.79 o -4 1 0 328.68 336.25 12.27 o -3 1 0 5859.35 5636.11 37.60 o -2 1 0 1948.70 1888.95 20.51 o 2 1 0 9507.22 8948.40 63.21 o 3 1 0 282.42 289.29 6.71 o 4 1 0 158.74 111.32 8.28 o 5 1 0 292.87 262.53 10.23 o 6 1 0 6288.30 6170.17 42.86 o 7 1 0 248.18 236.82 10.07 o 8 1 0 513.05 493.31 13.82 o 9 1 0 859.90 922.22 21.83 o 10 1 0 5.41 11.70 10.03 o 11 1 0 38.94 40.98 12.88 o 12 1 0 429.49 430.80 24.60 o 13 1 0 94.97 50.68 19.42 o 14 1 0 2.42 0.52 26.90 o -14 2 0 137.87 61.30 23.11 o -13 2 0 221.02 225.95 22.43 o -12 2 0 389.11 428.24 22.67 o -11 2 0 1155.69 1129.64 24.17 o -10 2 0 25.10 28.56 11.50 o -9 2 0 203.53 228.83 18.81 o -8 2 0 32.71 14.89 10.65 o -7 2 0 1349.33 1460.95 20.19 o -6 2 0 420.39 382.70 13.86 o -5 2 0 1016.76 999.71 16.86 o -4 2 0 167.47 163.98 12.99 o -3 2 0 783.51 628.87 20.40 o -2 2 0 3606.14 3392.55 32.00 o -1 2 0 1803.17 1718.59 18.78 o 0 2 0 56.18 55.22 6.03 o 1 2 0 18102.04 17650.30 203.35 o 2 2 0 449.60 459.13 13.51 o 3 2 0 525.62 465.08 11.83 o 4 2 0 5.30 10.47 3.55 o 5 2 0 1629.59 1919.73 28.80 o 6 2 0 704.03 675.92 8.72 o 7 2 0 1395.55 1302.03 15.29 o 8 2 0 1182.49 1085.08 14.00 o 9 2 0 217.05 203.47 9.11 o 10 2 0 143.87 134.59 9.90 o 11 2 0 764.91 717.03 46.18 o 12 2 0 55.76 56.53 16.13 o 13 2 0 70.37 0.00 17.70 o -14 3 0 409.26 345.08 29.33 o -13 3 0 388.96 456.56 28.64 o -12 3 0 606.82 645.83 26.72 o -11 3 0 615.61 614.67 23.43 o -10 3 0 1322.24 1401.07 26.05 o -9 3 0 306.00 319.29 16.53 o -8 3 0 2685.73 2685.30 33.81 o -7 3 0 397.33 359.76 14.56 o -6 3 0 960.35 929.13 17.61 o -5 3 0 5.32 0.44 8.02 o -4 3 0 1646.86 1489.47 26.98 o -3 3 0 2598.26 2645.94 139.95 o -2 3 0 513.30 383.31 17.74 o -1 3 0 131.86 102.94 12.75 o 0 3 0 1505.21 1328.41 40.78 o 1 3 0 1303.24 1174.99 16.67 o 2 3 0 424.87 380.25 9.33 o 3 3 0 96.15 462.06 40.62 o 4 3 0 4021.73 4143.61 39.56 o 5 3 0 1615.52 1553.64 15.35 o 6 3 0 296.20 253.07 11.95 o 7 3 0 387.85 421.31 8.18 o 8 3 0 34.15 23.45 4.52 o 9 3 0 6.53 0.00 4.58 o 10 3 0 1402.72 1332.54 79.69 o 11 3 0 144.78 103.60 25.92 o 12 3 0 285.86 0.00 22.19 o 13 3 0 74.82 0.52 23.28 o -14 4 0 4.24 15.74 21.38 o -13 4 0 169.59 156.58 23.73 o -12 4 0 140.78 151.62 20.68 o -11 4 0 211.01 266.37 34.67 o -10 4 0 3700.80 3809.78 63.15 o -9 4 0 549.40 599.75 21.28 o -8 4 0 1063.92 1097.35 22.76 o -7 4 0 35.68 25.20 10.99 o -6 4 0 948.45 1052.45 56.98 o -5 4 0 42.89 53.15 14.21 o -4 4 0 1290.93 1304.61 30.46 o -3 4 0 771.07 711.69 36.01 o -2 4 0 144.84 138.73 16.21 o -1 4 0 464.69 443.40 29.52 o 0 4 0 499.33 399.79 18.86 o 1 4 0 1281.29 1145.14 18.29 o 2 4 0 464.07 461.08 12.83 o 3 4 0 496.16 380.40 20.58 o 4 4 0 6.46 0.00 3.41 o 5 4 0 1690.77 1564.51 17.13 o 6 4 0 9.59 10.99 2.96 o 7 4 0 1689.65 1684.27 40.05 o 8 4 0 925.45 934.34 27.17 o 9 4 0 2.26 1.12 6.36 o 10 4 0 13.44 16.56 41.91 o 11 4 0 80.16 0.00 21.21 o 12 4 0 21.28 0.00 21.73 o -14 5 0 37.79 11.67 22.93 o -13 5 0 50.11 10.81 17.33 o -12 5 0 114.39 127.42 21.62 o -11 5 0 1326.85 1273.61 33.09 o -10 5 0 84.84 72.61 19.24 o -9 5 0 192.61 213.63 18.28 o -8 5 0 203.57 233.66 19.23 o -7 5 0 478.54 497.08 24.32 o -6 5 0 5772.53 5885.66 62.20 o -5 5 0 2640.93 2360.65 36.05 o -4 5 0 1672.88 1447.21 29.28 o -3 5 0 1973.62 1692.06 34.76 o -2 5 0 1063.89 884.09 23.01 o -1 5 0 1863.01 1651.33 26.72 o 0 5 0 3017.71 3032.12 42.38 o 1 5 0 11706.79 11837.68 134.60 o 2 5 0 2040.09 2087.05 25.89 o 3 5 0 2028.66 2253.80 22.00 o 4 5 0 735.24 822.89 12.07 o 5 5 0 360.88 386.39 20.45 o 6 5 0 2235.15 2321.26 37.73 o 7 5 0 1737.45 1776.59 52.10 o 8 5 0 7.40 9.31 22.77 o 9 5 0 684.36 730.95 45.04 o 10 5 0 592.05 662.55 47.62 o 11 5 0 346.03 424.37 48.13 o 12 5 0 165.14 0.00 24.32 o -14 6 0 73.98 80.25 29.62 o -13 6 0 192.96 202.52 67.52 o -12 6 0 4.07 8.31 20.33 o -11 6 0 269.56 304.95 31.63 o -10 6 0 581.12 575.25 25.03 o -9 6 0 1771.19 1816.73 33.53 o -8 6 0 241.37 225.43 24.35 o -7 6 0 39.40 42.48 18.89 o -6 6 0 72.19 91.77 24.61 o -5 6 0 1412.10 1401.46 32.03 o -4 6 0 3245.96 3471.93 45.51 o -3 6 0 1896.74 1758.41 37.39 o -2 6 0 1040.57 1140.95 26.31 o -1 6 0 93.62 69.33 14.00 o 0 6 0 8563.74 9006.90 80.02 o 1 6 0 1439.02 1172.80 21.22 o 2 6 0 5829.06 5762.54 48.82 o 3 6 0 538.07 591.64 15.88 o 4 6 0 10.69 64.34 10.18 o 5 6 0 123.37 166.41 14.11 o 6 6 0 19.72 39.63 4.34 o 7 6 0 250.20 211.14 32.09 o 8 6 0 693.41 785.84 44.52 o 9 6 0 6.95 0.00 45.53 o 10 6 0 64.62 65.71 35.18 o 11 6 0 211.87 0.00 22.25 o -14 7 0 41.52 28.15 29.08 o -13 7 0 22.67 23.83 21.98 o -12 7 0 454.53 458.90 39.33 o -11 7 0 45.18 38.69 19.05 o -10 7 0 149.01 147.42 23.10 o -9 7 0 217.43 221.24 27.35 o -8 7 0 635.40 692.49 40.91 o -7 7 0 2334.32 2271.03 45.62 o -6 7 0 509.45 556.40 29.69 o -5 7 0 6.11 23.38 19.39 o -4 7 0 3.59 18.20 15.66 o -3 7 0 1354.80 1252.36 29.88 o -2 7 0 26.65 22.07 14.51 o -1 7 0 1475.10 1454.83 28.56 o 0 7 0 227.43 279.29 17.61 o 1 7 0 2162.17 2193.78 35.01 o 2 7 0 849.69 979.67 23.88 o 3 7 0 449.14 387.12 21.45 o 4 7 0 4.54 0.00 9.37 o 5 7 0 373.19 371.43 9.50 o 6 7 0 261.69 182.62 22.25 o 7 7 0 30.62 0.00 23.80 o 8 7 0 1096.91 1066.19 53.34 o 9 7 0 166.93 168.69 38.29 o 10 7 0 80.83 107.11 39.32 o 11 7 0 95.00 0.00 23.28 o -13 8 0 241.43 0.00 23.31 o -12 8 0 275.23 354.70 30.18 o -11 8 0 54.23 86.85 22.43 o -10 8 0 38.83 10.49 26.97 o -9 8 0 523.60 635.16 35.94 o -8 8 0 8.86 20.31 22.00 o -7 8 0 433.64 456.91 40.89 o -6 8 0 29.65 58.01 22.50 o -5 8 0 1108.38 1061.14 52.06 o -4 8 0 1711.90 1568.29 37.93 o -3 8 0 2201.23 2088.14 40.24 o -2 8 0 18.49 25.62 18.46 o -1 8 0 611.13 535.70 24.10 o 0 8 0 128.45 111.01 22.77 o 1 8 0 591.56 679.84 26.62 o 2 8 0 538.92 597.71 19.97 o 3 8 0 195.99 231.59 16.24 o 4 8 0 390.32 367.74 14.75 o 5 8 0 0.60 0.39 5.10 o 6 8 0 52.22 62.32 10.87 o 7 8 0 315.30 428.51 43.47 o 8 8 0 467.93 490.66 46.58 o 9 8 0 133.46 180.59 40.88 o 10 8 0 246.74 302.73 75.03 o -13 9 0 396.54 501.24 43.73 o -12 9 0 436.35 370.29 124.13 o -11 9 0 12.74 22.59 20.80 o -10 9 0 573.51 492.07 38.28 o -9 9 0 221.99 236.62 32.31 o -8 9 0 368.71 347.11 33.80 o -7 9 0 41.70 54.24 25.49 o -6 9 0 98.73 99.22 26.07 o -5 9 0 9.93 0.00 25.96 o -4 9 0 417.07 429.47 34.94 o -3 9 0 222.14 258.28 28.46 o -2 9 0 660.14 653.38 28.86 o -1 9 0 2075.65 2125.36 40.01 o 0 9 0 1822.71 1724.87 34.90 o 1 9 0 821.25 930.70 26.36 o 2 9 0 315.78 399.84 27.43 o 3 9 0 3.63 9.59 11.94 o 4 9 0 1601.26 1630.65 70.72 o 5 9 0 617.37 606.07 15.82 o 6 9 0 63.00 74.17 8.99 o 7 9 0 28.61 40.36 33.11 o 8 9 0 6.63 29.49 52.26 o 9 9 0 6.09 0.00 43.46 o -12 10 0 11.82 0.00 18.98 o -11 10 0 303.20 206.57 165.34 o -10 10 0 36.55 39.67 29.09 o -9 10 0 1324.14 1412.00 50.13 o -8 10 0 1055.73 1002.16 45.70 o -7 10 0 512.89 503.53 37.41 o -6 10 0 2342.00 2386.34 54.47 o -5 10 0 497.54 588.52 48.91 o -4 10 0 597.68 528.82 37.78 o -3 10 0 22.03 12.45 19.92 o -2 10 0 118.87 106.02 26.10 o -1 10 0 73.77 77.47 23.28 o 0 10 0 224.50 249.96 28.60 o 1 10 0 496.88 539.78 37.06 o 2 10 0 246.53 208.34 22.88 o 3 10 0 266.40 245.48 19.43 o 4 10 0 3240.35 3032.32 41.60 o 5 10 0 125.47 144.33 15.85 o 6 10 0 912.00 777.18 95.26 o 7 10 0 174.39 216.82 69.86 o 8 10 0 35.89 52.26 39.32 o -12 11 0 211.99 105.80 72.75 o -11 11 0 92.58 51.66 57.69 o -10 11 0 50.25 21.48 29.22 o -9 11 0 168.65 168.17 35.43 o -8 11 0 611.47 577.19 42.90 o -7 11 0 97.99 133.73 32.07 o -6 11 0 355.18 327.47 43.15 o -5 11 0 276.10 250.91 32.44 o -4 11 0 123.99 132.66 28.22 o -3 11 0 660.51 641.21 52.74 o -2 11 0 1014.22 1028.32 36.95 o -1 11 0 1793.61 1768.11 41.90 o 0 11 0 1712.02 1866.51 40.57 o 1 11 0 7.40 9.72 14.54 o 2 11 0 166.72 211.67 19.82 o 3 11 0 46.75 28.08 16.63 o 4 11 0 65.13 53.29 17.59 o 5 11 0 0.51 3.90 9.45 o 6 11 0 204.86 168.61 49.94 o 7 11 0 57.45 78.13 42.95 o -11 12 0 2.11 0.00 32.66 o -10 12 0 201.98 192.55 46.56 o -9 12 0 599.38 612.80 52.80 o -8 12 0 1392.71 1458.50 81.83 o -7 12 0 25.57 58.04 30.95 o -6 12 0 260.13 235.92 35.69 o -5 12 0 133.67 121.35 30.82 o -4 12 0 3.10 0.00 27.35 o -3 12 0 0.71 0.00 20.75 o -2 12 0 40.74 158.74 32.08 o -1 12 0 894.41 981.13 43.29 o 0 12 0 217.40 205.20 30.21 o 1 12 0 241.40 172.68 27.73 o 2 12 0 216.97 262.60 56.92 o 3 12 0 202.41 175.93 28.72 o 4 12 0 798.39 806.71 27.61 o 5 12 0 180.72 120.20 68.05 o 6 12 0 19.17 43.46 66.75 o -10 13 0 0.76 3.91 30.01 o -9 13 0 24.01 45.53 33.94 o -8 13 0 241.43 260.21 51.23 o -7 13 0 3.33 8.66 27.08 o -6 13 0 459.46 478.64 42.40 o -5 13 0 1.72 7.04 24.49 o -4 13 0 892.15 1022.83 55.34 o -3 13 0 1.54 0.00 23.46 o -2 13 0 145.63 140.28 27.83 o -1 13 0 97.91 95.19 25.23 o 0 13 0 469.64 548.71 39.85 o 1 13 0 50.50 39.03 19.74 o 2 13 0 99.00 80.77 19.82 o 3 13 0 153.90 118.67 23.03 o 4 13 0 222.70 236.35 38.94 o -8 14 0 31.11 7.69 34.84 o -7 14 0 409.89 380.78 77.89 o -6 14 0 515.38 612.74 47.11 o -5 14 0 116.28 184.59 37.02 o -4 14 0 5.90 0.00 30.86 o -3 14 0 22.75 20.59 25.10 o -2 14 0 12.76 0.00 26.22 o -1 14 0 104.91 101.46 34.19 o 0 14 0 27.37 26.70 26.72 o 1 14 0 61.53 47.62 21.35 o 2 14 0 3.96 8.21 18.96 o -5 15 0 36.69 0.00 34.15 o -4 15 0 14.75 9.20 26.71 o -3 15 0 2.21 24.58 31.79 o -2 15 0 197.17 250.83 34.90 o -1 15 0 29.62 7.81 42.43 o 0 -15 1 26.14 11.42 21.81 o 1 -15 1 92.09 63.30 27.92 o 2 -15 1 52.35 60.00 33.39 o 3 -15 1 23.85 25.11 27.22 o 4 -15 1 157.83 221.82 58.73 o 5 -15 1 195.77 232.55 50.58 o 6 -15 1 48.60 62.98 35.80 o -3 -14 1 85.38 83.47 20.18 o -2 -14 1 112.34 102.16 22.54 o -1 -14 1 84.48 70.02 35.95 o 0 -14 1 4.73 19.00 25.92 o 1 -14 1 225.20 150.44 39.07 o 2 -14 1 129.92 201.19 31.56 o 3 -14 1 11.42 16.23 28.45 o 4 -14 1 238.33 282.56 43.99 o 5 -14 1 528.52 659.77 56.42 o 6 -14 1 183.02 309.16 51.47 o 7 -14 1 68.18 95.46 42.69 o 8 -14 1 150.10 188.70 42.71 o -5 -13 1 31.59 36.13 20.18 o -4 -13 1 80.45 66.90 25.54 o -3 -13 1 549.19 500.43 25.71 o -2 -13 1 862.58 866.54 57.72 o -1 -13 1 187.24 147.11 24.02 o 0 -13 1 20.80 17.12 28.97 o 1 -13 1 22.73 20.60 21.49 o 2 -13 1 239.57 280.06 31.94 o 3 -13 1 26.59 24.87 24.82 o 4 -13 1 7.31 9.65 37.52 o 5 -13 1 162.99 133.39 33.94 o 6 -13 1 85.58 108.04 33.57 o 7 -13 1 18.69 23.15 36.91 o 8 -13 1 326.38 427.46 52.48 o 9 -13 1 435.74 455.03 48.31 o 10 -13 1 310.65 299.16 45.76 o -6 -12 1 78.09 115.90 43.98 o -5 -12 1 26.61 12.89 12.14 o -4 -12 1 165.74 195.71 20.70 o -3 -12 1 172.47 122.03 42.43 o -2 -12 1 13.27 28.21 20.19 o -1 -12 1 123.10 102.03 23.29 o 0 -12 1 14.36 8.55 21.86 o 1 -12 1 58.04 103.89 30.58 o 2 -12 1 849.23 897.28 66.01 o 3 -12 1 1431.22 1574.82 94.53 o 4 -12 1 1966.62 2103.28 53.93 o 5 -12 1 674.85 714.80 50.36 o 6 -12 1 521.52 560.18 41.24 o 7 -12 1 165.97 195.52 36.24 o 8 -12 1 25.23 13.70 27.22 o 9 -12 1 24.91 11.16 28.09 o 10 -12 1 2.00 15.58 29.71 o 11 -12 1 21.38 6.62 28.21 o -8 -11 1 2.59 30.01 37.25 o -7 -11 1 84.31 126.25 43.98 o -6 -11 1 107.72 91.83 28.47 o -5 -11 1 310.86 388.74 21.73 o -4 -11 1 754.80 835.05 23.76 o -3 -11 1 2005.67 1992.49 41.19 o -2 -11 1 9.89 4.23 12.89 o -1 -11 1 1370.37 1424.49 40.30 o 0 -11 1 241.29 244.90 28.81 o 1 -11 1 1.74 0.00 23.51 o 2 -11 1 152.87 177.61 27.46 o 3 -11 1 3.71 1.84 36.99 o 4 -11 1 12.89 0.00 23.87 o 5 -11 1 1353.30 1505.28 47.49 o 6 -11 1 30.26 0.00 20.98 o 7 -11 1 669.03 742.24 42.36 o 8 -11 1 6.05 28.36 27.59 o 9 -11 1 720.29 799.73 46.94 o 10 -11 1 29.20 49.44 30.70 o 11 -11 1 34.12 21.42 29.96 o 12 -11 1 9.45 12.96 22.98 o -9 -10 1 5.56 0.00 32.08 o -8 -10 1 0.59 0.00 27.94 o -7 -10 1 9.78 13.28 15.52 o -6 -10 1 123.91 108.85 10.05 o -5 -10 1 41.02 50.40 15.45 o -4 -10 1 621.06 611.85 20.09 o -3 -10 1 246.54 296.16 18.72 o -2 -10 1 136.26 142.60 21.69 o -1 -10 1 774.39 908.42 30.29 o 0 -10 1 187.04 244.90 24.08 o 1 -10 1 1008.25 1051.64 41.06 o 2 -10 1 533.89 559.11 45.81 o 3 -10 1 464.46 490.32 32.08 o 4 -10 1 63.57 67.35 24.74 o 5 -10 1 186.56 163.28 29.09 o 6 -10 1 485.75 392.77 53.98 o 7 -10 1 41.15 57.15 27.23 o 8 -10 1 10.85 0.00 26.10 o 9 -10 1 614.37 656.21 65.74 o 10 -10 1 93.20 86.64 31.70 o 11 -10 1 81.22 128.73 34.19 o 12 -10 1 6.40 37.52 26.32 o -9 -9 1 34.48 41.91 54.85 o -8 -9 1 172.59 153.08 13.80 o -7 -9 1 24.75 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