#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018473.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_2018473_Fobs loop_ _publ_author_name 'De Candia, Ariel G.' 'Molnar, Matias' 'Slep, Leonardo D.' 'Baggio, Ricardo' _publ_section_title ; Four Ni^II^ complexes with the new cyclam--methylimidazole ligand 1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4,8,11-tetraazacyclotetradecane ; _journal_coeditor_code FA3274 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m121 _journal_page_last m126 _journal_volume 68 _journal_year 2012 _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 92.849 _cell_angle_gamma 90.000 _cell_length_a 16.6650 _cell_length_b 9.6960 _cell_length_c 13.9360 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fa32743sup4.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 387.90 _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 3 0 0 9.91 16.15 20.94 o 4 0 0 1516.39 1678.85 38.93 o 5 0 0 37833.10 38169.56 482.18 o 6 0 0 2158.05 2301.30 104.22 o 7 0 0 325.81 387.35 36.50 o 8 0 0 2707.76 3102.79 59.15 o 9 0 0 4146.10 4055.44 125.26 o 10 0 0 9095.49 9094.73 99.99 o 11 0 0 1643.43 1434.54 65.66 o 12 0 0 198.90 199.76 37.85 o 13 0 0 2368.28 2441.24 201.02 o 14 0 0 4164.30 4033.13 160.36 o 15 0 0 6.47 37.40 55.40 o 16 0 0 620.31 669.17 65.62 o 17 0 0 1406.39 1450.90 78.81 o 18 0 0 804.16 827.97 75.72 o 19 0 0 434.90 473.96 63.04 o 20 0 0 2.28 0.69 62.57 o 3 1 0 458.00 526.87 21.27 o 4 1 0 963.80 1124.96 26.35 o 5 1 0 1181.67 1096.02 24.08 o 6 1 0 27.07 21.28 15.66 o 7 1 0 112.79 123.69 17.83 o 8 1 0 1684.53 1514.26 29.10 o 9 1 0 7.92 3.03 27.39 o 10 1 0 79.51 54.11 27.60 o 11 1 0 108.00 119.12 29.17 o 12 1 0 26.90 25.39 28.85 o 13 1 0 1427.76 1369.96 43.95 o 14 1 0 105.28 110.32 33.93 o 15 1 0 645.39 699.88 40.06 o 16 1 0 30.40 34.22 33.31 o 17 1 0 111.51 118.90 39.52 o 18 1 0 226.28 215.14 43.01 o 19 1 0 0.74 -0.55 38.52 o 20 1 0 20.01 4.09 45.54 o 0 2 0 21446.23 23428.73 118.18 o 1 2 0 5830.92 6353.99 46.39 o 2 2 0 2799.40 2971.14 31.91 o 3 2 0 16258.58 17342.27 86.87 o 4 2 0 1136.21 1272.66 25.23 o 5 2 0 2191.90 1988.38 40.40 o 6 2 0 1476.40 1350.73 41.72 o 7 2 0 1336.19 1376.17 42.38 o 8 2 0 33.87 30.06 22.60 o 9 2 0 7608.99 7741.22 95.37 o 10 2 0 6691.15 6562.34 65.01 o 11 2 0 463.89 423.20 23.76 o 12 2 0 3435.49 3269.27 73.59 o 13 2 0 121.00 121.43 32.16 o 14 2 0 95.70 23.80 35.87 o 15 2 0 276.76 333.02 40.65 o 16 2 0 648.95 588.51 44.13 o 17 2 0 708.75 719.16 52.65 o 18 2 0 38.33 61.78 51.82 o 19 2 0 135.94 155.18 54.29 o 20 2 0 34.38 46.73 57.11 o 1 3 0 885.64 905.09 20.55 o 2 3 0 229.21 177.04 14.20 o 3 3 0 6307.54 5709.76 50.18 o 4 3 0 13.15 22.47 13.45 o 5 3 0 1790.91 1954.41 30.49 o 6 3 0 816.55 825.51 34.24 o 7 3 0 645.86 751.28 32.42 o 8 3 0 2116.01 2106.30 46.24 o 9 3 0 4420.90 4304.78 62.93 o 10 3 0 356.76 324.51 34.29 o 11 3 0 1001.69 1042.48 44.75 o 12 3 0 829.97 830.03 52.77 o 13 3 0 159.01 159.79 31.97 o 14 3 0 27.09 25.95 31.13 o 15 3 0 1.93 37.08 33.22 o 16 3 0 77.46 151.96 39.83 o 17 3 0 136.74 136.91 50.91 o 18 3 0 100.19 148.25 47.26 o 19 3 0 2.74 13.81 41.00 o 0 4 0 5626.28 5789.43 74.23 o 1 4 0 6075.75 5819.05 49.49 o 2 4 0 899.17 839.65 16.11 o 3 4 0 5610.30 5604.51 61.71 o 4 4 0 743.63 647.29 19.95 o 5 4 0 2403.15 2336.98 35.69 o 6 4 0 6665.47 6618.73 55.78 o 7 4 0 4545.00 4356.69 104.09 o 8 4 0 52.16 37.74 20.87 o 9 4 0 1541.63 1559.38 57.96 o 10 4 0 1318.67 1259.27 42.94 o 11 4 0 524.53 424.58 36.61 o 12 4 0 2335.08 2180.65 75.04 o 13 4 0 16.74 0.91 33.83 o 14 4 0 5.41 17.00 34.32 o 15 4 0 26.05 27.16 33.95 o 16 4 0 226.40 158.08 45.40 o 17 4 0 755.40 780.54 60.10 o 18 4 0 90.52 104.12 47.46 o 19 4 0 7.86 -18.06 53.31 o 1 5 0 596.17 484.26 31.89 o 2 5 0 3378.31 3490.03 70.03 o 3 5 0 6557.61 6643.11 51.61 o 4 5 0 171.21 143.40 13.82 o 5 5 0 865.01 806.28 27.43 o 6 5 0 818.23 881.80 29.22 o 7 5 0 47.18 60.72 22.36 o 8 5 0 2135.34 2121.43 53.54 o 9 5 0 166.51 181.52 22.86 o 10 5 0 1181.26 1202.62 38.71 o 11 5 0 368.20 382.26 27.97 o 12 5 0 262.70 216.68 26.38 o 13 5 0 129.48 152.41 44.13 o 14 5 0 0.83 -32.21 44.64 o 15 5 0 140.17 148.00 47.53 o 16 5 0 321.57 372.01 53.80 o 17 5 0 166.77 117.15 45.84 o 18 5 0 160.68 179.41 50.79 o 0 6 0 109.28 164.07 39.47 o 1 6 0 2197.70 2383.14 46.18 o 2 6 0 1015.94 981.51 40.17 o 3 6 0 283.87 333.89 11.97 o 4 6 0 2541.63 2743.17 50.77 o 5 6 0 618.77 632.56 22.46 o 6 6 0 53.51 52.78 20.60 o 7 6 0 953.53 958.34 32.22 o 8 6 0 129.02 156.10 23.80 o 9 6 0 1293.36 1234.55 40.18 o 10 6 0 184.35 152.33 38.11 o 11 6 0 431.99 469.30 46.62 o 12 6 0 919.72 964.78 57.51 o 13 6 0 90.72 120.36 43.52 o 14 6 0 1.70 -29.16 46.34 o 15 6 0 0.52 15.51 46.45 o 16 6 0 60.79 46.33 40.76 o 17 6 0 224.81 167.28 51.64 o 1 7 0 4105.00 4163.19 61.28 o 2 7 0 70.80 67.90 31.74 o 3 7 0 91.44 59.09 36.71 o 4 7 0 3864.36 3900.37 75.70 o 5 7 0 5.79 12.30 29.20 o 6 7 0 2235.56 2242.85 47.63 o 7 7 0 329.24 380.25 35.28 o 8 7 0 583.13 631.25 48.35 o 9 7 0 2261.25 2306.04 66.72 o 10 7 0 832.47 890.26 45.74 o 11 7 0 537.79 584.83 46.65 o 12 7 0 145.38 128.86 44.70 o 13 7 0 576.26 565.05 50.29 o 14 7 0 340.92 318.58 47.63 o 15 7 0 562.12 589.62 62.28 o 16 7 0 156.71 189.58 66.61 o 0 8 0 192.33 176.52 43.04 o 1 8 0 84.07 84.71 30.62 o 2 8 0 331.51 355.14 34.39 o 3 8 0 39.14 -3.42 38.10 o 4 8 0 47.77 56.70 37.28 o 5 8 0 483.66 473.44 36.05 o 6 8 0 86.63 75.83 32.58 o 7 8 0 7.01 32.12 31.41 o 8 8 0 7.09 13.06 33.96 o 9 8 0 9.00 -6.94 36.72 o 10 8 0 38.48 58.57 47.85 o 11 8 0 3.28 16.25 50.57 o 12 8 0 2.60 -2.92 52.16 o 13 8 0 65.05 53.77 57.09 o 14 8 0 8.23 27.60 58.13 o 15 8 0 28.86 4.21 52.32 o 1 9 0 723.95 732.58 40.62 o 2 9 0 37.61 46.13 32.35 o 3 9 0 180.23 161.05 35.36 o 4 9 0 262.78 305.15 43.69 o 5 9 0 14.97 1.12 39.33 o 6 9 0 606.80 641.49 52.76 o 7 9 0 1.63 18.38 44.53 o 8 9 0 557.61 554.48 52.47 o 9 9 0 118.15 187.20 47.48 o 10 9 0 161.64 205.48 52.56 o 11 9 0 331.66 382.12 60.57 o 12 9 0 1.87 -0.78 48.90 o 13 9 0 382.08 337.08 66.03 o 0 10 0 111.32 117.55 49.53 o 1 10 0 34.81 8.93 32.51 o 2 10 0 307.53 335.49 41.86 o 3 10 0 1.73 21.23 38.51 o 4 10 0 151.88 125.00 37.61 o 5 10 0 21.23 5.21 45.61 o 6 10 0 29.47 48.55 39.77 o 7 10 0 176.62 168.03 46.82 o 8 10 0 14.13 53.24 47.70 o 9 10 0 1.91 13.54 46.61 o 10 10 0 12.72 43.55 49.30 o 11 10 0 44.37 23.35 47.94 o 1 11 0 522.31 572.61 42.72 o 2 11 0 266.20 216.77 40.83 o 3 11 0 328.33 341.95 42.53 o 4 11 0 206.79 214.47 41.71 o 5 11 0 2.09 -4.31 41.17 o 6 11 0 463.79 490.75 45.59 o 7 11 0 2.84 -36.46 41.80 o 8 11 0 350.38 327.96 52.47 o -20 1 1 86.48 52.07 41.45 o -19 1 1 151.84 137.37 40.96 o -18 1 1 371.08 427.49 44.75 o -17 1 1 4.56 10.21 38.97 o -16 1 1 1109.79 1287.10 60.15 o -15 1 1 0.90 11.25 30.38 o -14 1 1 329.98 330.28 34.94 o -13 1 1 1320.94 1232.57 40.79 o -12 1 1 1991.46 1989.08 55.33 o -11 1 1 6817.51 6757.44 72.61 o -10 1 1 1883.68 1866.07 42.45 o -9 1 1 1814.68 1874.57 31.31 o -8 1 1 13.39 -11.38 15.51 o -7 1 1 3974.59 3478.27 48.17 o -6 1 1 1628.92 1545.87 34.01 o -5 1 1 1817.27 1857.70 23.72 o -4 1 1 13610.33 13560.26 117.83 o -3 1 1 1435.11 1566.54 18.86 o 2 1 1 998.44 942.96 29.47 o 3 1 1 38972.31 41246.08 296.82 o 4 1 1 795.12 800.74 17.51 o 5 1 1 775.61 790.59 23.64 o 6 1 1 344.24 280.21 20.92 o 7 1 1 39.99 11.24 16.98 o 8 1 1 6358.36 6184.84 90.99 o 9 1 1 1933.62 1972.11 44.06 o 10 1 1 1969.29 1880.40 44.09 o 11 1 1 2171.00 2209.16 32.93 o 12 1 1 7.22 32.99 30.16 o 13 1 1 729.89 783.14 40.67 o 14 1 1 1159.73 1084.83 44.54 o 15 1 1 1424.23 1393.20 47.42 o 16 1 1 707.54 901.48 44.23 o 17 1 1 267.65 271.04 37.63 o 18 1 1 700.57 735.74 49.15 o 19 1 1 73.75 85.99 39.71 o 20 1 1 524.32 558.07 51.51 o -20 2 1 71.13 131.50 55.36 o -19 2 1 58.31 93.44 47.47 o -18 2 1 112.21 149.99 54.56 o -17 2 1 47.57 72.63 49.33 o -16 2 1 552.27 612.29 55.13 o -15 2 1 228.36 216.17 40.82 o -14 2 1 1309.82 1255.47 61.25 o -13 2 1 341.05 344.18 39.13 o -12 2 1 10.84 15.70 32.35 o -11 2 1 23.98 46.27 18.18 o -10 2 1 3667.57 3524.78 57.15 o -9 2 1 1952.70 2011.24 44.26 o -8 2 1 120.41 120.94 40.99 o -7 2 1 23.82 66.49 37.32 o -6 2 1 809.96 991.90 33.76 o -5 2 1 3307.55 3242.53 63.60 o -4 2 1 4626.13 4421.37 39.24 o -3 2 1 9264.71 10087.61 66.78 o -2 2 1 3412.25 3518.82 34.84 o -1 2 1 415.65 445.78 9.82 o 0 2 1 13890.53 15415.55 69.14 o 1 2 1 29376.00 30310.89 128.60 o 2 2 1 13447.97 14542.53 87.37 o 3 2 1 3065.59 2995.73 42.93 o 4 2 1 1373.68 1460.35 27.36 o 5 2 1 235.85 236.41 21.36 o 6 2 1 2292.82 2155.23 93.79 o 7 2 1 4.45 6.31 29.88 o 8 2 1 99.82 79.13 35.22 o 9 2 1 537.93 576.39 36.54 o 10 2 1 226.13 217.72 34.47 o 11 2 1 58.71 38.15 29.88 o 12 2 1 296.50 309.24 33.22 o 13 2 1 798.08 706.93 38.81 o 14 2 1 1064.97 1086.36 48.05 o 15 2 1 289.87 210.14 37.83 o 16 2 1 71.76 94.91 38.69 o 17 2 1 68.37 51.45 48.42 o 18 2 1 164.02 157.65 51.45 o 19 2 1 419.22 389.46 61.02 o 20 2 1 175.49 167.66 45.59 o -19 3 1 36.12 66.17 50.49 o -18 3 1 437.63 505.17 44.09 o -17 3 1 30.38 3.12 37.90 o -16 3 1 692.25 695.65 47.55 o -15 3 1 59.73 76.93 31.39 o -14 3 1 228.34 269.80 33.48 o -13 3 1 72.55 59.30 30.66 o -12 3 1 609.91 580.72 78.64 o -11 3 1 6968.83 6566.21 158.49 o -10 3 1 1548.54 1519.81 47.13 o -9 3 1 8683.66 8630.26 84.96 o -8 3 1 1076.06 1174.39 39.65 o -7 3 1 4719.45 4587.77 57.65 o -6 3 1 4072.13 3895.62 51.17 o -5 3 1 164.60 192.68 20.84 o -4 3 1 9767.76 9919.65 53.52 o -3 3 1 2.13 16.63 10.58 o -2 3 1 23728.33 24739.21 109.32 o -1 3 1 163.50 138.83 7.32 o 0 3 1 29.72 11.40 13.08 o 1 3 1 1445.85 1530.54 20.41 o 2 3 1 280.64 195.46 13.09 o 3 3 1 997.24 1043.65 17.51 o 4 3 1 437.15 441.86 18.40 o 5 3 1 1875.51 1719.22 30.65 o 6 3 1 5608.22 5232.97 54.39 o 7 3 1 27.87 24.75 23.74 o 8 3 1 4265.86 4537.73 59.39 o 9 3 1 1121.20 1335.67 52.69 o 10 3 1 9481.60 8877.22 107.10 o 11 3 1 3329.06 3170.88 74.00 o 12 3 1 332.88 361.93 46.61 o 13 3 1 560.32 525.76 42.76 o 14 3 1 8.76 4.03 36.47 o 15 3 1 2500.50 2488.03 68.08 o 16 3 1 403.14 478.74 46.29 o 17 3 1 101.63 145.68 49.64 o 18 3 1 48.97 43.58 49.44 o 19 3 1 39.27 64.03 49.51 o -19 4 1 36.94 62.58 47.46 o -18 4 1 25.03 18.89 50.71 o -17 4 1 196.65 193.53 52.86 o -16 4 1 5.98 21.30 37.03 o -15 4 1 179.80 137.07 38.04 o -14 4 1 7.64 6.65 33.76 o -13 4 1 1.64 8.78 34.28 o -12 4 1 302.39 282.98 36.65 o -11 4 1 29.83 19.79 32.05 o -10 4 1 3089.05 3042.01 76.23 o -9 4 1 267.41 242.93 26.44 o -8 4 1 1264.15 1437.53 35.57 o -7 4 1 691.55 694.60 27.65 o -6 4 1 117.95 104.13 20.21 o -5 4 1 4474.22 4684.41 60.18 o -4 4 1 3495.10 3548.67 37.67 o -3 4 1 3586.70 3514.54 30.76 o -2 4 1 8039.10 8288.93 48.07 o -1 4 1 375.95 374.22 24.77 o 0 4 1 10600.81 10107.24 52.20 o 1 4 1 1712.18 1769.25 26.97 o 2 4 1 6.01 7.96 15.41 o 3 4 1 197.43 182.26 12.93 o 4 4 1 2725.00 2538.93 26.48 o 5 4 1 1655.95 1568.34 29.53 o 6 4 1 5492.88 5564.81 52.30 o 7 4 1 5466.07 5788.71 50.72 o 8 4 1 568.62 588.47 30.03 o 9 4 1 3360.38 3570.79 56.88 o 10 4 1 1378.71 1223.00 41.78 o 11 4 1 1633.08 1547.99 46.92 o 12 4 1 148.25 122.09 33.56 o 13 4 1 335.37 350.35 37.68 o 14 4 1 150.69 178.96 36.29 o 15 4 1 52.84 43.71 36.96 o 16 4 1 59.75 52.23 40.33 o 17 4 1 33.38 58.19 49.05 o 18 4 1 24.91 52.51 44.77 o 19 4 1 181.93 179.30 51.19 o -18 5 1 295.04 254.91 51.23 o -17 5 1 12.86 -20.12 46.69 o -16 5 1 99.40 127.17 51.60 o -15 5 1 365.36 335.61 49.50 o -14 5 1 377.67 352.08 40.73 o -13 5 1 101.32 115.69 27.69 o -12 5 1 210.21 270.71 29.62 o -11 5 1 540.89 603.80 32.00 o -10 5 1 987.39 1050.82 35.02 o -9 5 1 177.45 147.46 23.50 o -8 5 1 354.58 422.27 30.27 o -7 5 1 3.03 11.27 22.19 o -6 5 1 748.05 731.29 28.43 o -5 5 1 2.56 9.07 19.32 o -4 5 1 1757.45 1776.52 36.49 o -3 5 1 2696.70 2712.12 30.09 o -2 5 1 1147.59 1129.52 22.59 o -1 5 1 3913.45 4038.86 56.63 o 0 5 1 1013.70 1034.46 33.52 o 1 5 1 1224.52 1198.24 29.47 o 2 5 1 344.73 335.00 20.68 o 3 5 1 22.16 6.85 12.88 o 4 5 1 348.33 329.91 20.55 o 5 5 1 2059.99 1799.86 44.43 o 6 5 1 2409.12 2190.04 52.79 o 7 5 1 8.72 4.14 17.90 o 8 5 1 2.57 4.52 20.11 o 9 5 1 3.93 -0.96 17.81 o 10 5 1 1741.28 1690.11 36.95 o 11 5 1 22.85 18.26 20.50 o 12 5 1 284.96 306.52 43.97 o 13 5 1 6.66 14.14 44.01 o 14 5 1 238.38 128.07 45.95 o 15 5 1 851.58 880.70 63.18 o 16 5 1 0.99 11.72 41.76 o 17 5 1 2.24 38.74 50.78 o 18 5 1 3.22 -11.58 48.43 o -17 6 1 640.03 647.73 70.84 o -16 6 1 59.82 34.51 46.14 o -15 6 1 360.53 362.77 50.79 o -14 6 1 115.09 143.58 45.75 o -13 6 1 167.63 199.75 42.82 o -12 6 1 1337.51 1314.59 59.76 o -11 6 1 63.59 78.85 28.30 o -10 6 1 1021.52 1070.15 41.20 o -9 6 1 289.73 302.69 28.84 o -8 6 1 448.17 464.47 30.45 o -7 6 1 420.48 431.15 27.11 o -6 6 1 1082.79 1130.03 36.92 o -5 6 1 140.44 117.16 15.87 o -4 6 1 76.77 64.39 11.66 o -3 6 1 5581.59 5503.81 47.31 o -2 6 1 437.16 432.51 35.14 o -1 6 1 3408.66 3395.53 52.38 o 0 6 1 2466.91 2503.74 46.22 o 1 6 1 63.04 58.09 29.75 o 2 6 1 1562.84 1396.04 42.38 o 3 6 1 3.01 7.06 8.02 o 4 6 1 314.24 274.35 15.08 o 5 6 1 1379.16 1445.96 32.67 o 6 6 1 3.61 28.48 16.72 o 7 6 1 3515.73 3607.77 51.27 o 8 6 1 220.86 230.93 23.96 o 9 6 1 516.94 502.52 42.18 o 10 6 1 195.51 192.22 41.01 o 11 6 1 329.57 331.90 46.18 o 12 6 1 107.76 139.74 43.42 o 13 6 1 168.08 177.05 41.79 o 14 6 1 277.16 289.28 46.62 o 15 6 1 41.94 36.19 49.18 o 16 6 1 484.02 528.06 58.17 o 17 6 1 122.91 140.28 49.50 o -16 7 1 6.38 40.16 55.26 o -15 7 1 107.56 93.35 58.16 o -14 7 1 54.30 46.76 52.99 o -13 7 1 67.56 80.88 58.64 o -12 7 1 237.78 242.19 45.98 o -11 7 1 175.66 195.48 42.28 o -10 7 1 22.50 25.52 35.08 o -9 7 1 5.16 15.67 33.21 o -8 7 1 2.88 17.05 23.72 o -7 7 1 61.06 67.22 23.73 o -6 7 1 2352.08 2494.90 47.59 o -5 7 1 485.72 492.06 28.51 o -4 7 1 251.57 227.50 28.63 o -3 7 1 130.16 128.85 32.47 o -2 7 1 10.96 27.21 31.77 o -1 7 1 2599.13 2745.05 52.51 o 0 7 1 14.85 30.32 27.96 o 1 7 1 143.33 130.18 29.54 o 2 7 1 23.66 25.08 31.70 o 3 7 1 2.94 -11.46 35.75 o 4 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