#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018471.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_2018471_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 107.963 _cell_angle_gamma 90.000 _cell_length_a 14.5959 _cell_length_b 10.9955 _cell_length_c 16.1918 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file fa32741sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.63 _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 3008.95 3266.95 23.94 o 3 0 0 8896.10 9479.48 102.45 o 4 0 0 26178.54 27414.99 134.43 o 5 0 0 4.18 26.02 20.21 o 6 0 0 8030.24 8715.49 67.34 o 7 0 0 21997.85 22028.55 161.84 o 8 0 0 4828.78 4777.23 40.12 o 9 0 0 3470.68 3690.30 32.40 o 10 0 0 255.72 350.69 13.50 o 11 0 0 204.20 154.25 31.95 o 12 0 0 98.87 24.03 41.43 o 13 0 0 968.79 759.24 36.51 o 14 0 0 1205.55 1239.72 24.94 o 15 0 0 339.61 372.69 29.48 o 16 0 0 282.79 185.63 49.36 o 17 0 0 0.37 -183.56 122.38 o 1 1 0 29129.58 28877.27 58.90 o 2 1 0 254.57 299.11 4.05 o 3 1 0 16117.26 16273.73 66.70 o 4 1 0 14156.54 14000.26 78.01 o 5 1 0 8273.36 7881.16 41.04 o 6 1 0 13906.32 14116.01 74.62 o 7 1 0 3.48 6.34 14.63 o 8 1 0 2905.66 2817.61 17.25 o 9 1 0 89.17 96.72 10.75 o 10 1 0 5862.87 5815.36 34.80 o 11 1 0 3.05 -5.32 20.27 o 12 1 0 4.72 55.65 22.23 o 13 1 0 549.48 553.27 13.53 o 14 1 0 1070.68 1115.64 22.57 o 15 1 0 294.16 320.02 15.67 o 16 1 0 53.46 -14.55 30.89 o 17 1 0 144.12 155.78 21.29 o 0 2 0 27765.64 27793.26 149.17 o 1 2 0 4404.68 4178.89 49.60 o 2 2 0 10962.09 10440.24 75.54 o 3 2 0 573.51 664.18 10.19 o 4 2 0 119.43 80.59 19.24 o 5 2 0 1158.66 1206.60 14.10 o 6 2 0 1030.01 1167.79 22.10 o 7 2 0 2747.50 2772.71 51.28 o 8 2 0 6.17 18.70 29.04 o 9 2 0 4538.53 4605.00 38.81 o 10 2 0 257.82 239.83 20.38 o 11 2 0 685.84 738.71 83.47 o 12 2 0 15.71 15.00 41.10 o 13 2 0 1530.93 1479.98 26.57 o 14 2 0 610.08 647.80 29.91 o 15 2 0 244.88 122.81 40.39 o 16 2 0 198.59 160.94 25.94 o 1 3 0 652.02 738.29 9.85 o 2 3 0 2733.02 2942.41 25.05 o 3 3 0 14.87 47.65 17.14 o 4 3 0 971.79 987.09 12.97 o 5 3 0 2768.27 2840.52 32.31 o 6 3 0 870.51 920.93 22.82 o 7 3 0 248.51 272.84 12.10 o 8 3 0 2309.49 2212.06 22.14 o 9 3 0 1121.71 1049.33 19.80 o 10 3 0 1956.95 2012.19 46.12 o 11 3 0 17.48 0.88 44.55 o 12 3 0 1114.44 1070.48 21.79 o 13 3 0 145.30 81.97 51.04 o 14 3 0 229.51 9.14 70.56 o 15 3 0 126.16 61.35 51.00 o 16 3 0 70.41 28.10 83.71 o 0 4 0 1835.31 1889.80 23.06 o 1 4 0 307.47 353.95 10.69 o 2 4 0 5552.02 5623.59 42.03 o 3 4 0 994.63 881.31 13.93 o 4 4 0 1635.51 1739.56 17.83 o 5 4 0 2452.93 2335.06 55.49 o 6 4 0 2572.59 2414.43 22.23 o 7 4 0 6.48 26.03 32.70 o 8 4 0 1.74 -60.58 40.39 o 9 4 0 1477.15 1565.98 22.84 o 10 4 0 51.73 71.54 15.66 o 11 4 0 585.72 605.42 19.27 o 12 4 0 134.71 116.03 25.59 o 13 4 0 663.69 780.30 22.41 o 14 4 0 152.10 156.25 28.22 o 15 4 0 111.64 71.10 39.15 o 16 4 0 91.56 163.19 58.03 o 1 5 0 4330.29 4298.23 60.53 o 2 5 0 1282.55 1274.96 16.04 o 3 5 0 37.50 46.45 26.66 o 4 5 0 1178.11 1215.73 48.40 o 5 5 0 3042.38 3267.56 27.65 o 6 5 0 10.49 24.68 30.99 o 7 5 0 1.37 -39.09 26.06 o 8 5 0 3199.55 3371.60 30.57 o 9 5 0 19.11 -29.69 40.36 o 10 5 0 36.30 -0.30 50.78 o 11 5 0 540.10 493.82 55.36 o 12 5 0 1162.99 1137.52 24.44 o 13 5 0 4.05 51.50 28.77 o 14 5 0 80.35 -2.34 35.26 o 15 5 0 264.54 135.47 47.56 o 0 6 0 3470.33 3596.64 42.76 o 1 6 0 754.28 848.47 15.03 o 2 6 0 6054.82 6021.32 45.84 o 3 6 0 1893.03 2066.38 22.25 o 4 6 0 3411.34 3194.34 41.91 o 5 6 0 3087.56 3086.80 47.68 o 6 6 0 221.19 127.10 41.26 o 7 6 0 1597.54 1627.44 30.27 o 8 6 0 95.50 98.96 30.27 o 9 6 0 1289.55 1260.43 23.59 o 10 6 0 29.93 43.99 24.37 o 11 6 0 383.02 412.58 18.92 o 12 6 0 19.58 3.39 48.64 o 13 6 0 151.12 154.05 47.71 o 14 6 0 28.25 10.35 42.72 o 15 6 0 58.75 24.30 30.18 o 1 7 0 8441.47 8417.41 74.10 o 2 7 0 4270.65 4290.57 35.99 o 3 7 0 836.16 856.70 16.95 o 4 7 0 440.85 459.83 15.79 o 5 7 0 3160.86 3246.41 30.97 o 6 7 0 1362.09 1297.31 22.73 o 7 7 0 409.97 401.37 16.71 o 8 7 0 2515.58 2679.59 32.62 o 9 7 0 183.29 147.26 24.81 o 10 7 0 88.52 28.42 39.43 o 11 7 0 153.52 98.03 45.51 o 12 7 0 632.25 697.16 127.91 o 13 7 0 6.96 86.65 22.04 o 14 7 0 271.97 202.39 61.92 o 0 8 0 794.21 817.67 23.54 o 1 8 0 108.65 103.45 28.32 o 2 8 0 1281.64 1466.63 58.85 o 3 8 0 1305.68 1372.84 21.89 o 4 8 0 3864.72 3888.91 34.22 o 5 8 0 609.12 702.38 18.08 o 6 8 0 18.76 28.52 32.08 o 7 8 0 321.38 372.79 14.35 o 8 8 0 347.74 290.74 24.98 o 9 8 0 488.79 558.73 18.67 o 10 8 0 99.18 62.19 31.80 o 11 8 0 779.72 931.63 50.08 o 12 8 0 1.81 -71.83 47.89 o 13 8 0 141.75 57.24 39.46 o 1 9 0 938.28 915.74 24.62 o 2 9 0 364.35 357.55 23.54 o 3 9 0 431.26 481.09 15.50 o 4 9 0 508.05 485.42 18.47 o 5 9 0 764.52 747.49 20.64 o 6 9 0 149.61 132.01 20.04 o 7 9 0 505.86 644.10 20.06 o 8 9 0 118.68 48.45 40.76 o 9 9 0 22.45 -104.12 69.42 o 10 9 0 119.72 -37.29 55.88 o 11 9 0 55.09 -44.11 52.47 o 12 9 0 65.72 -58.09 52.21 o 0 10 0 2.72 -41.08 43.23 o 1 10 0 454.40 559.96 18.32 o 2 10 0 19.44 -34.76 37.96 o 3 10 0 23.95 56.50 41.91 o 4 10 0 710.32 755.73 21.14 o 5 10 0 123.85 141.44 33.99 o 6 10 0 185.19 107.16 48.63 o 7 10 0 52.23 -43.18 63.99 o 8 10 0 379.37 326.44 37.59 o 9 10 0 83.63 91.25 23.90 o 10 10 0 33.91 -10.21 42.77 o 11 10 0 226.36 184.63 24.25 o 1 11 0 5.75 16.54 39.24 o 2 11 0 8.26 -69.00 46.00 o 3 11 0 14.21 58.33 17.24 o 4 11 0 16.72 0.90 19.52 o 5 11 0 7.14 -16.69 32.74 o 6 11 0 102.89 -34.60 45.67 o 7 11 0 19.41 -65.66 103.52 o 8 11 0 51.99 16.54 38.80 o 9 11 0 15.61 23.30 27.36 o 10 11 0 99.17 69.04 36.63 o 0 12 0 129.65 193.00 72.29 o 1 12 0 5.47 43.67 37.35 o 2 12 0 70.78 95.85 30.68 o 3 12 0 8.10 -5.73 47.03 o 4 12 0 31.14 54.23 47.80 o 5 12 0 97.31 67.20 64.61 o 6 12 0 2.88 -8.21 30.29 o 7 12 0 22.21 -83.65 55.77 o 1 13 0 143.99 103.63 70.70 o 2 13 0 12.71 102.34 52.49 o 3 13 0 52.57 38.23 51.04 o 4 13 0 81.49 -35.69 107.37 o -17 1 1 0.50 53.32 23.41 o -16 1 1 14.39 -53.60 35.73 o -15 1 1 78.74 -13.25 39.65 o -14 1 1 189.43 155.67 18.26 o -13 1 1 2.82 0.61 19.86 o -12 1 1 255.03 252.53 31.03 o -11 1 1 397.03 350.17 14.70 o -10 1 1 574.76 605.62 11.36 o -9 1 1 892.97 890.39 14.60 o -8 1 1 2.09 -12.93 19.71 o -7 1 1 4118.61 4407.30 26.44 o -6 1 1 613.34 624.46 8.58 o -5 1 1 9328.40 9441.89 45.18 o -4 1 1 4987.26 4896.25 30.50 o -3 1 1 5973.27 6451.27 31.93 o -2 1 1 461.80 560.38 4.53 o -1 1 1 4525.91 4495.91 24.64 o 0 1 1 0.87 -3.15 5.50 o 1 1 1 406.20 607.60 4.14 o 2 1 1 222.12 142.83 9.91 o 3 1 1 10618.88 10795.24 66.88 o 4 1 1 3101.17 3277.62 19.15 o 5 1 1 59.12 -23.85 22.36 o 6 1 1 358.91 381.23 7.52 o 7 1 1 53.44 75.44 14.29 o 8 1 1 66.79 112.79 8.39 o 9 1 1 494.99 476.72 9.89 o 10 1 1 256.78 233.23 14.71 o 11 1 1 26.84 -0.89 19.77 o 12 1 1 33.28 64.89 16.04 o 13 1 1 131.15 74.12 35.65 o 14 1 1 30.52 -37.34 24.89 o 15 1 1 0.13 12.48 17.23 o 16 1 1 19.55 -42.66 32.40 o -17 2 1 0.04 -5.88 41.31 o -16 2 1 28.15 62.50 21.50 o -15 2 1 1.48 16.57 25.06 o -14 2 1 0.27 -26.64 53.45 o -13 2 1 383.00 411.80 18.57 o -12 2 1 68.94 146.66 18.51 o -11 2 1 2256.08 2216.71 58.13 o -10 2 1 61.31 64.21 16.22 o -9 2 1 755.21 850.31 17.91 o -8 2 1 0.62 -44.50 29.67 o -7 2 1 2926.07 2999.49 23.51 o -6 2 1 877.58 1099.49 22.22 o -5 2 1 1929.07 1792.12 15.70 o -4 2 1 14953.78 14494.32 105.47 o -3 2 1 1266.18 1472.32 13.45 o -2 2 1 35645.49 34834.21 305.05 o -1 2 1 1763.17 1904.14 14.17 o 0 2 1 187.69 277.56 6.49 o 1 2 1 10108.56 10464.87 174.26 o 2 2 1 657.41 562.95 16.09 o 3 2 1 30106.31 28828.56 141.56 o 4 2 1 411.59 455.43 10.44 o 5 2 1 461.46 443.77 10.51 o 6 2 1 1848.38 1800.13 36.27 o 7 2 1 313.54 293.21 11.72 o 8 2 1 128.94 -39.17 79.03 o 9 2 1 163.82 153.12 20.68 o 10 2 1 996.40 997.51 21.39 o 11 2 1 21.47 15.02 38.19 o 12 2 1 100.20 117.63 19.82 o 13 2 1 2.80 -31.41 39.85 o 14 2 1 0.03 35.49 50.38 o 15 2 1 7.40 -86.76 57.84 o 16 2 1 105.28 111.96 44.68 o -16 3 1 7.46 42.39 36.72 o -15 3 1 72.08 92.21 85.87 o -14 3 1 155.52 150.27 18.86 o -13 3 1 0.63 -15.10 43.59 o -12 3 1 60.39 73.04 31.88 o -11 3 1 87.73 95.40 76.86 o -10 3 1 362.14 433.09 55.96 o -9 3 1 72.06 50.03 47.44 o -8 3 1 828.61 832.89 16.22 o -7 3 1 29.95 -46.61 31.07 o -6 3 1 950.62 966.55 14.35 o -5 3 1 268.21 288.71 9.51 o -4 3 1 929.06 999.05 13.41 o -3 3 1 1023.83 1160.85 12.56 o -2 3 1 126.91 84.74 19.56 o -1 3 1 517.52 472.81 9.09 o 0 3 1 1477.52 1471.65 13.59 o 1 3 1 15191.26 14837.26 104.24 o 2 3 1 1262.06 1382.04 23.42 o 3 3 1 1319.28 1143.22 13.39 o 4 3 1 545.06 633.59 13.81 o 5 3 1 358.28 316.22 11.46 o 6 3 1 1253.64 1316.95 16.98 o 7 3 1 286.41 169.27 43.10 o 8 3 1 1003.19 1077.30 25.58 o 9 3 1 1523.45 1451.57 21.05 o 10 3 1 98.47 90.36 30.33 o 11 3 1 29.82 20.40 28.46 o 12 3 1 158.02 190.71 17.05 o 13 3 1 290.05 163.71 36.35 o 14 3 1 46.36 117.39 25.58 o 15 3 1 0.70 6.15 27.68 o 16 3 1 15.82 -68.39 45.60 o -16 4 1 91.92 108.81 33.25 o -15 4 1 39.14 35.08 62.45 o -14 4 1 161.11 9.07 61.79 o -13 4 1 10.59 2.63 37.23 o -12 4 1 217.21 119.13 47.64 o -11 4 1 3.03 29.00 37.47 o -10 4 1 237.72 203.02 46.74 o -9 4 1 1693.30 1837.63 24.88 o -8 4 1 6.48 60.90 34.55 o -7 4 1 33.71 5.76 31.04 o -6 4 1 955.44 833.48 16.09 o -5 4 1 11.69 -43.00 29.82 o -4 4 1 35.82 64.00 18.62 o -3 4 1 906.79 838.44 11.71 o -2 4 1 2404.43 2391.01 32.19 o -1 4 1 14.55 -19.95 17.79 o 0 4 1 1794.29 1733.08 35.42 o 1 4 1 1354.41 1323.94 14.01 o 2 4 1 1513.08 1652.06 22.10 o 3 4 1 2.52 32.26 15.79 o 4 4 1 2477.34 2447.92 19.10 o 5 4 1 0.89 37.89 25.85 o 6 4 1 48.47 18.71 15.17 o 7 4 1 79.54 86.33 33.87 o 8 4 1 46.45 29.86 25.22 o 9 4 1 55.79 -35.89 38.21 o 10 4 1 98.19 6.26 53.34 o 11 4 1 984.67 1046.21 21.41 o 12 4 1 0.20 25.76 19.12 o 13 4 1 100.48 146.90 23.02 o 14 4 1 23.49 68.50 31.66 o 15 4 1 19.06 -15.83 31.12 o 16 4 1 30.89 -65.22 43.48 o -16 5 1 5.24 37.37 26.18 o -15 5 1 87.27 -39.92 47.06 o -14 5 1 1.11 -69.89 46.60 o -13 5 1 447.89 479.33 23.97 o -12 5 1 615.81 657.19 21.75 o -11 5 1 3.77 -6.29 30.16 o -10 5 1 123.59 162.52 21.01 o -9 5 1 7.15 41.24 29.85 o -8 5 1 930.62 872.13 23.54 o -7 5 1 475.52 530.44 48.28 o -6 5 1 2405.63 2342.36 23.17 o -5 5 1 33.59 18.88 19.16 o -4 5 1 1170.94 1347.26 17.07 o -3 5 1 195.13 189.55 9.74 o -2 5 1 496.63 407.22 27.02 o -1 5 1 96.18 85.18 18.70 o 0 5 1 955.14 965.82 13.59 o 1 5 1 605.33 594.55 11.20 o 2 5 1 21.16 48.96 17.64 o 3 5 1 968.06 975.79 15.85 o 4 5 1 15.46 79.88 11.95 o 5 5 1 49.17 0.97 61.61 o 6 5 1 45.88 30.41 24.71 o 7 5 1 1878.33 1931.31 23.33 o 8 5 1 451.91 464.10 16.30 o 9 5 1 92.24 72.13 24.26 o 10 5 1 95.75 19.81 48.08 o 11 5 1 25.08 44.40 43.81 o 12 5 1 29.17 31.55 29.54 o 13 5 1 2.27 14.14 42.40 o 14 5 1 65.15 -49.71 49.58 o 15 5 1 3.77 -40.95 55.80 o -15 6 1 15.36 -97.72 65.14 o -14 6 1 118.07 -80.88 53.92 o -13 6 1 58.55 32.22 59.76 o -12 6 1 139.10 135.83 47.68 o -11 6 1 342.72 134.58 63.54 o -10 6 1 350.70 346.44 84.42 o -9 6 1 377.70 354.34 24.88 o -8 6 1 365.08 352.86 15.22 o -7 6 1 1677.33 1736.50 22.83 o -6 6 1 197.81 121.17 22.94 o -5 6 1 3.51 47.01 24.42 o -4 6 1 454.66 428.20 13.58 o -3 6 1 5108.34 5499.99 45.09 o -2 6 1 1879.24 2061.76 20.71 o -1 6 1 24.45 62.54 10.12 o 0 6 1 2920.28 3066.00 37.95 o 1 6 1 7590.12 7837.35 226.50 o 2 6 1 1063.08 1044.48 16.03 o 3 6 1 72.91 2.85 35.19 o 4 6 1 2729.73 2572.31 23.10 o 5 6 1 1.58 46.21 16.45 o 6 6 1 224.41 199.36 29.42 o 7 6 1 447.69 469.23 43.23 o 8 6 1 362.17 411.06 60.41 o 9 6 1 197.81 244.49 15.54 o 10 6 1 222.96 132.11 34.93 o 11 6 1 278.02 331.25 18.25 o 12 6 1 38.23 -11.72 45.54 o 13 6 1 120.57 140.91 31.01 o 14 6 1 37.00 36.32 30.04 o 15 6 1 33.99 92.30 34.97 o -14 7 1 3.74 48.67 54.52 o -13 7 1 326.02 350.63 25.82 o -12 7 1 3.62 -27.04 45.28 o -11 7 1 0.97 -68.10 45.40 o -10 7 1 257.96 294.94 17.42 o -9 7 1 544.51 572.68 21.31 o -8 7 1 193.92 211.48 47.96 o -7 7 1 424.19 477.90 35.19 o -6 7 1 1640.98 1669.52 24.38 o -5 7 1 100.98 80.58 35.65 o -4 7 1 1195.82 1229.60 29.31 o -3 7 1 735.10 837.50 16.22 o -2 7 1 2534.45 2515.25 24.92 o -1 7 1 1069.14 1062.83 16.97 o 0 7 1 3830.89 4087.35 35.49 o 1 7 1 5.25 22.88 22.94 o 2 7 1 423.77 448.19 24.62 o 3 7 1 1141.41 1174.83 19.53 o 4 7 1 258.61 273.16 54.04 o 5 7 1 70.89 68.12 38.80 o 6 7 1 135.41 143.14 35.32 o 7 7 1 2557.84 2582.57 83.35 o 8 7 1 16.16 -68.49 45.66 o 9 7 1 6.75 -28.28 29.65 o 10 7 1 158.04 124.37 34.18 o 11 7 1 110.26 54.19 46.25 o 12 7 1 47.01 -14.62 38.60 o 13 7 1 20.71 -113.31 75.54 o 14 7 1 180.90 219.78 20.30 o -14 8 1 1.03 -108.58 72.39 o -13 8 1 133.09 135.52 32.89 o -12 8 1 206.37 225.12 21.50 o -11 8 1 5.58 -73.87 49.25 o -10 8 1 535.05 565.71 19.63 o -9 8 1 5.23 -30.06 81.19 o -8 8 1 4.92 48.79 26.20 o -7 8 1 495.17 485.85 16.37 o -6 8 1 665.42 690.47 19.69 o -5 8 1 50.65 25.91 40.75 o -4 8 1 0.73 10.78 32.70 o -3 8 1 4743.44 5079.53 43.80 o -2 8 1 41.37 30.91 18.45 o -1 8 1 285.21 277.91 19.09 o 0 8 1 1010.43 1046.25 19.94 o 1 8 1 2400.04 2627.74 32.91 o 2 8 1 231.00 239.25 12.17 o 3 8 1 415.26 375.44 15.42 o 4 8 1 1471.22 1502.34 24.12 o 5 8 1 264.18 304.76 32.67 o 6 8 1 477.26 486.78 17.50 o 7 8 1 3.71 -14.71 26.00 o 8 8 1 283.80 237.86 44.55 o 9 8 1 77.97 64.35 24.95 o 10 8 1 445.55 492.20 19.91 o 11 8 1 41.98 20.67 40.11 o 12 8 1 67.99 62.51 34.95 o 13 8 1 124.58 153.80 55.70 o -13 9 1 56.11 82.57 50.24 o -12 9 1 32.53 -65.44 57.69 o -11 9 1 399.36 388.84 38.19 o -10 9 1 62.52 140.23 24.14 o -9 9 1 783.81 799.24 22.93 o -8 9 1 23.72 -82.32 54.88 o -7 9 1 138.89 184.03 17.41 o -6 9 1 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