#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103239.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_2103239_Fobs loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; [Ni(cyclam)(OCOR)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 78 _journal_page_last 93 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.490 _cell_angle_gamma 90.000 _cell_length_a 16.2155 _cell_length_b 16.0404 _cell_length_c 8.8937 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file na0129VIIsup8.hkl _[local]_cod_data_source_block VII #BEGIN Tags that were not found in dictionaries: _shelx_title ' 41 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 246.65 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 10895.22 11551.50 647.46 o 6 0 0 177.75 149.02 17.53 o 8 0 0 996.79 855.98 61.77 o 10 0 0 9276.52 10857.18 502.82 o 12 0 0 2801.17 2846.41 160.11 o 14 0 0 2819.02 2751.95 204.18 o 16 0 0 158.25 26.26 61.28 o 18 0 0 815.96 579.38 175.57 o 3 1 0 24505.15 30449.11 1176.47 o 5 1 0 1120.47 1030.28 35.53 o 7 1 0 751.42 793.18 44.07 o 9 1 0 811.77 924.36 44.02 o 11 1 0 663.87 720.42 52.71 o 13 1 0 14.02 17.50 43.74 o 15 1 0 105.02 70.02 52.51 o 17 1 0 263.00 148.89 61.31 o 2 2 0 31303.63 43614.31 1333.25 o 4 2 0 22478.08 26506.30 1077.68 o 6 2 0 232.66 184.18 17.54 o 8 2 0 4860.61 4927.61 182.17 o 10 2 0 2298.27 2408.82 88.89 o 12 2 0 2708.21 3191.09 133.33 o 14 2 0 2195.87 2061.60 106.18 o 16 2 0 1224.99 1187.73 123.17 o 18 2 0 707.24 798.45 131.61 o 1 3 0 2228.61 1925.34 82.91 o 3 3 0 1711.30 1575.75 63.03 o 5 3 0 3034.00 2884.36 99.77 o 7 3 0 423.29 439.13 26.35 o 9 3 0 1.02 8.75 17.50 o 11 3 0 821.77 826.59 52.76 o 13 3 0 86.57 52.51 35.01 o 15 3 0 184.06 166.36 61.29 o 17 3 0 450.30 350.61 70.12 o 0 4 0 421.00 449.80 35.28 o 2 4 0 918.36 737.38 35.54 o 4 4 0 25015.62 29464.39 1125.45 o 6 4 0 8913.54 9323.02 342.13 o 8 4 0 2890.20 2694.20 98.46 o 10 4 0 1048.50 986.68 52.86 o 12 4 0 982.76 1046.93 61.58 o 14 4 0 1175.75 1188.07 96.81 o 16 4 0 1690.47 1613.34 132.24 o 18 4 0 1366.44 1099.80 131.98 o 1 5 0 2387.92 2247.54 90.63 o 3 5 0 4813.03 4501.67 222.76 o 5 5 0 2621.99 2668.83 116.82 o 7 5 0 126.21 113.84 17.51 o 9 5 0 5.74 0.00 17.50 o 11 5 0 67.94 43.76 26.25 o 13 5 0 508.27 543.84 52.63 o 15 5 0 55.40 -43.75 43.75 o 17 5 0 4.61 43.74 87.48 o 0 6 0 6983.98 6757.01 437.78 o 2 6 0 1760.62 1402.86 53.61 o 4 6 0 21421.03 24408.44 822.40 o 6 6 0 2638.16 2246.24 98.44 o 8 6 0 4732.88 4461.90 199.11 o 10 6 0 1268.11 1428.56 70.55 o 12 6 0 126.79 96.29 43.77 o 14 6 0 4013.34 4648.05 365.78 o 16 6 0 38.51 -8.75 69.99 o 1 7 0 577.49 466.61 35.22 o 3 7 0 1464.43 1455.91 62.14 o 5 7 0 4355.17 4621.57 163.43 o 7 7 0 19.24 8.75 17.50 o 9 7 0 10.23 52.49 34.99 o 11 7 0 239.72 148.92 35.04 o 13 7 0 1723.71 1765.04 123.55 o 15 7 0 1272.08 1363.93 114.39 o 17 7 0 0.47 -8.75 122.47 o 0 8 0 7452.22 7732.37 543.61 o 2 8 0 11646.07 11714.71 338.58 o 4 8 0 2991.39 2440.48 98.70 o 6 8 0 5466.30 5591.89 218.58 o 8 8 0 576.61 439.08 43.91 o 10 8 0 85.52 87.52 26.26 o 12 8 0 1128.49 1170.39 96.80 o 14 8 0 438.47 359.41 61.36 o 16 8 0 859.70 553.19 114.15 o 1 9 0 3.16 34.99 34.99 o 3 9 0 365.30 324.65 35.10 o 5 9 0 276.66 271.75 26.30 o 7 9 0 1.62 0.00 26.24 o 9 9 0 377.57 341.94 43.84 o 11 9 0 289.42 297.89 35.05 o 13 9 0 15.21 8.75 34.99 o 15 9 0 23.32 87.49 78.74 o 0 10 0 9938.98 9560.15 527.46 o 2 10 0 8418.02 8887.67 316.42 o 4 10 0 1009.64 951.73 61.69 o 6 10 0 14.20 -26.25 26.25 o 8 10 0 31.97 26.25 26.25 o 10 10 0 1411.56 1322.31 88.15 o 12 10 0 1219.30 1302.54 96.81 o 14 10 0 709.84 745.97 96.54 o 16 10 0 242.53 297.73 131.35 o 1 11 0 30.00 8.75 26.25 o 3 11 0 598.06 509.49 52.71 o 5 11 0 46.22 43.75 26.25 o 7 11 0 1069.10 1003.67 61.63 o 9 11 0 24.11 69.99 35.00 o 11 11 0 0.14 43.74 34.99 o 13 11 0 66.73 78.75 35.00 o 15 11 0 21.20 -69.99 87.48 o 0 12 0 14657.84 14917.83 727.70 o 2 12 0 1223.66 1296.33 61.73 o 4 12 0 46.39 52.50 35.00 o 6 12 0 29.82 -17.50 26.25 o 8 12 0 10.26 17.50 43.74 o 10 12 0 2354.87 2452.04 141.63 o 12 12 0 1067.30 1081.37 96.71 o 14 12 0 284.89 376.62 122.62 o 1 13 0 2559.15 2586.01 97.75 o 3 13 0 3056.60 2842.02 124.73 o 5 13 0 319.59 297.97 43.82 o 7 13 0 89.40 35.01 26.26 o 9 13 0 144.39 236.36 61.28 o 11 13 0 590.35 614.05 43.86 o 13 13 0 53.89 -26.25 78.75 o 0 14 0 69.58 26.25 43.76 o 2 14 0 3152.17 3339.87 151.41 o 4 14 0 373.20 333.11 52.60 o 6 14 0 1752.07 1863.00 88.29 o 8 14 0 1451.75 1515.59 105.74 o 10 14 0 11.21 113.73 61.24 o 12 14 0 264.91 341.56 96.34 o 1 15 0 1.34 -43.74 43.74 o 3 15 0 9.75 8.75 34.99 o 5 15 0 0.67 -8.75 52.49 o 7 15 0 118.58 70.02 43.76 o 9 15 0 10.02 0.00 43.74 o 11 15 0 109.41 70.02 70.02 o 0 16 0 325.27 306.69 78.86 o 2 16 0 993.41 1169.41 70.34 o 4 16 0 2524.92 2631.03 115.16 o 6 16 0 2181.48 2316.14 141.44 o 8 16 0 637.36 526.42 70.19 o 10 16 0 81.02 87.51 35.00 o 1 17 0 178.68 87.55 43.78 o 3 17 0 0.10 -43.74 52.49 o 5 17 0 0.39 -17.50 52.49 o 7 17 0 109.57 131.28 52.51 o 9 17 0 317.44 385.43 96.36 o 0 18 0 338.08 411.80 87.62 o 2 18 0 1494.27 1612.04 105.71 o 4 18 0 1514.38 1761.73 140.94 o 6 18 0 153.43 122.55 61.28 o 8 18 0 425.48 438.19 52.58 o 1 19 0 7.92 -52.49 52.49 o 3 19 0 251.62 192.67 61.30 o 5 19 0 7.85 96.23 61.24 o 7 19 0 54.13 26.25 96.25 o 0 20 0 360.72 385.50 140.18 o 2 20 0 1487.78 1417.44 184.88 o 4 20 0 70.52 96.25 96.25 o -19 1 1 499.77 166.56 96.43 o -17 1 1 702.03 623.12 96.54 o -15 1 1 155.26 183.85 52.53 o -13 1 1 853.22 826.44 52.75 o -11 1 1 2130.86 2201.45 88.77 o -9 1 1 4973.65 5256.93 218.66 o -7 1 1 257.50 140.36 26.32 o -5 1 1 3884.53 3564.49 138.88 o -3 1 1 17072.37 20217.18 974.61 o -1 1 1 52351.09 -19.49 19.49 o 1 1 1 19693.48 25020.00 1013.82 o 3 1 1 6072.87 5974.94 201.08 o 5 1 1 5930.20 5611.71 195.76 o 7 1 1 328.44 271.96 26.32 o 9 1 1 9051.05 10021.39 334.67 o 11 1 1 3902.14 4368.65 188.00 o 13 1 1 2068.92 2086.95 106.12 o 15 1 1 64.31 8.75 52.50 o 17 1 1 198.39 131.33 105.06 o -18 2 1 20.11 43.74 61.24 o -16 2 1 251.63 183.93 52.55 o -14 2 1 271.04 201.50 52.56 o -12 2 1 112.24 87.54 35.02 o -10 2 1 3.52 8.75 26.24 o -8 2 1 750.88 819.25 44.05 o -6 2 1 916.33 946.57 44.23 o -4 2 1 26275.67 32211.71 1422.18 o -2 2 1 0.01 0.00 8.75 o 0 2 1 30.62 17.51 8.75 o 2 2 1 3597.00 3726.64 130.43 o 4 2 1 519.42 431.50 17.61 o 6 2 1 11.30 43.74 17.50 o 8 2 1 7.56 43.74 17.50 o 10 2 1 62.37 17.50 26.25 o 12 2 1 29.97 0.00 26.25 o 14 2 1 183.21 183.87 52.53 o 16 2 1 177.10 131.32 61.28 o -19 3 1 820.06 702.25 140.45 o -17 3 1 553.01 438.50 70.16 o -15 3 1 944.65 940.54 79.11 o -13 3 1 1117.95 1355.90 96.85 o -11 3 1 497.78 421.31 52.66 o -9 3 1 4227.63 4097.33 153.76 o -7 3 1 9278.38 9601.08 334.03 o -5 3 1 39052.68 52744.80 1932.60 o -3 3 1 5749.75 5481.52 356.44 o -1 3 1 73.80 87.62 8.76 o 1 3 1 5889.56 5870.52 222.81 o 3 3 1 880.37 797.00 35.42 o 5 3 1 5669.26 5286.62 212.95 o 7 3 1 539.87 474.51 26.36 o 9 3 1 4560.13 4735.77 153.35 o 11 3 1 458.53 517.52 52.63 o 13 3 1 1601.52 1825.86 105.85 o 15 3 1 1101.59 1090.30 96.72 o 17 3 1 306.67 175.18 70.07 o -18 4 1 145.93 61.27 78.78 o -16 4 1 145.50 157.57 52.52 o -14 4 1 65.93 0.00 52.50 o -12 4 1 205.70 218.97 35.03 o -10 4 1 51.77 52.51 17.50 o -8 4 1 7269.81 7856.05 287.87 o -6 4 1 273.68 394.82 26.32 o -4 4 1 1119.10 1021.62 44.42 o -2 4 1 8048.53 8174.64 247.12 o 0 4 1 6695.50 6403.78 291.52 o 2 4 1 3107.46 2931.40 100.45 o 4 4 1 24.91 17.50 17.50 o 6 4 1 61.96 43.76 17.51 o 8 4 1 0.13 52.49 34.99 o 10 4 1 120.35 166.33 35.02 o 12 4 1 396.25 438.33 43.83 o 14 4 1 17.84 0.00 43.74 o 16 4 1 140.06 131.30 52.52 o -17 5 1 304.40 227.75 70.08 o -15 5 1 756.28 790.27 79.03 o -13 5 1 1591.06 1800.47 105.91 o -11 5 1 300.49 306.76 35.06 o -9 5 1 7904.64 8545.31 268.49 o -7 5 1 7602.33 7842.38 261.41 o -5 5 1 23472.65 27265.39 1177.93 o -3 5 1 13662.35 13829.74 440.18 o -1 5 1 1940.47 1754.11 71.96 o 1 5 1 1480.16 1374.35 62.47 o 3 5 1 3896.04 3533.89 118.71 o 5 5 1 6452.39 6437.31 203.77 o 7 5 1 1438.37 1432.88 61.91 o 9 5 1 2662.88 2652.21 97.90 o 11 5 1 225.76 210.22 35.04 o 13 5 1 1313.46 1567.46 88.06 o 15 5 1 887.38 983.73 114.18 o 17 5 1 244.40 131.35 78.81 o -18 6 1 0.15 -87.48 87.48 o -16 6 1 89.91 78.76 61.26 o -14 6 1 176.61 113.82 61.29 o -12 6 1 478.84 456.15 43.86 o -10 6 1 34.81 61.25 17.50 o -8 6 1 2257.05 2563.75 89.02 o -6 6 1 420.07 395.19 26.35 o -4 6 1 426.48 439.43 35.15 o -2 6 1 1058.74 1063.36 44.31 o 0 6 1 1470.53 1398.30 71.25 o 2 6 1 251.74 201.76 17.54 o 4 6 1 35.77 43.75 17.50 o 6 6 1 993.77 934.64 52.90 o 8 6 1 89.33 131.30 26.26 o 10 6 1 26.54 -17.50 26.25 o 12 6 1 8.63 17.50 34.99 o 14 6 1 155.34 148.82 52.52 o 16 6 1 52.71 26.25 52.50 o -17 7 1 251.29 157.63 96.33 o -15 7 1 787.95 860.54 87.81 o -13 7 1 868.05 870.06 79.10 o -11 7 1 65.62 52.51 43.76 o -9 7 1 6443.60 7258.67 292.17 o -7 7 1 1322.63 1175.72 44.20 o -5 7 1 10178.34 10214.11 381.48 o -3 7 1 12719.25 12750.46 442.72 o -1 7 1 5530.30 5112.85 194.51 o 1 7 1 787.21 626.21 35.28 o 3 7 1 8782.76 8660.45 340.00 o 5 7 1 7440.33 7068.90 203.82 o 7 7 1 2193.28 2238.32 97.70 o 9 7 1 2549.83 2576.42 106.61 o 11 7 1 869.79 1063.49 70.31 o 13 7 1 2532.82 2957.87 177.12 o 15 7 1 594.00 561.34 78.94 o -16 8 1 86.88 61.26 70.01 o -14 8 1 119.21 61.27 61.27 o -12 8 1 2695.02 2920.59 159.79 o -10 8 1 205.85 192.69 35.04 o -8 8 1 168.65 157.64 17.52 o -6 8 1 1298.37 1458.27 53.03 o -4 8 1 2386.64 2536.76 98.25 o -2 8 1 1959.69 1719.71 71.28 o 0 8 1 13.51 0.00 17.50 o 2 8 1 466.71 465.58 35.14 o 4 8 1 460.34 456.58 26.34 o 6 8 1 979.32 1013.01 70.47 o 8 8 1 35.58 26.25 26.25 o 10 8 1 540.04 535.22 70.19 o 12 8 1 646.25 544.12 70.21 o 14 8 1 2.68 -34.99 52.49 o 16 8 1 206.81 245.15 87.55 o -17 9 1 600.16 684.08 131.55 o -15 9 1 455.37 403.25 87.66 o -13 9 1 510.82 613.93 87.70 o -11 9 1 593.97 658.27 61.44 o -9 9 1 899.99 923.69 61.58 o -7 9 1 2390.10 2463.53 106.72 o -5 9 1 8417.29 8141.42 297.74 o -3 9 1 3733.04 3544.34 171.35 o -1 9 1 10809.32 10402.27 390.92 o 1 9 1 4456.07 4273.14 181.45 o 3 9 1 4122.95 3954.25 126.39 o 5 9 1 2615.43 2548.12 98.00 o 7 9 1 2258.44 2466.69 88.73 o 9 9 1 1874.30 1980.39 97.25 o 11 9 1 2621.78 2978.77 168.44 o 13 9 1 1441.06 1532.39 132.10 o 15 9 1 680.01 754.52 122.83 o -16 10 1 113.89 131.28 96.27 o -14 10 1 14.71 17.50 69.99 o -12 10 1 315.48 306.67 78.86 o -10 10 1 15.56 -26.25 34.99 o -8 10 1 468.42 403.58 43.87 o -6 10 1 185.30 166.42 26.28 o -4 10 1 772.36 818.22 52.79 o -2 10 1 279.02 245.47 35.07 o 0 10 1 196.58 113.90 35.04 o 2 10 1 156.25 113.85 26.27 o 4 10 1 5.34 17.50 26.24 o 6 10 1 173.26 183.90 26.27 o 8 10 1 191.25 210.18 35.03 o 10 10 1 206.62 175.14 43.79 o 12 10 1 122.64 113.79 43.76 o 14 10 1 24.80 17.50 43.74 o -15 11 1 90.15 61.26 70.01 o -13 11 1 1319.70 1197.22 123.24 o -11 11 1 2197.96 2512.79 141.57 o -9 11 1 1316.12 1366.06 79.32 o -7 11 1 1728.31 1847.84 70.73 o -5 11 1 3857.90 4037.17 134.57 o -3 11 1 4454.94 4284.29 198.43 o -1 11 1 11151.27 11340.87 395.94 o 1 11 1 6005.60 6006.13 218.74 o 3 11 1 343.03 385.79 52.61 o 5 11 1 34.98 8.75 26.25 o 7 11 1 1392.95 1551.95 79.36 o 9 11 1 2845.12 2992.08 133.18 o 11 11 1 2479.05 2779.72 159.35 o 13 11 1 431.99 464.53 78.88 o -14 12 1 1.38 34.99 61.23 o -12 12 1 3.39 -52.49 52.49 o -10 12 1 160.73 87.55 43.78 o -8 12 1 488.42 508.77 43.86 o -6 12 1 79.90 70.02 26.26 o -4 12 1 1.85 -34.99 34.99 o -2 12 1 5.69 -26.24 26.24 o 0 12 1 86.64 96.28 35.01 o 2 12 1 56.73 26.25 43.75 o 4 12 1 568.16 711.03 61.45 o 6 12 1 276.31 201.51 35.05 o 8 12 1 4.45 17.50 43.74 o 10 12 1 13.09 17.50 52.49 o 12 12 1 99.77 87.52 70.01 o 14 12 1 0.09 69.98 113.72 o -15 13 1 154.54 262.60 113.79 o -13 13 1 216.59 306.47 87.56 o -11 13 1 1501.79 1577.25 123.36 o -9 13 1 1882.97 1960.99 132.50 o -7 13 1 2182.27 2443.58 88.54 o -5 13 1 3296.55 3263.34 142.66 o -3 13 1 2290.11 2394.81 106.44 o -1 13 1 5516.87 5986.51 235.12 o 1 13 1 1764.26 1768.42 106.11 o 3 13 1 64.34 0.00 52.51 o 5 13 1 1053.56 1029.52 61.60 o 7 13 1 900.12 1125.00 70.31 o 9 13 1 925.71 896.31 70.30 o 11 13 1 1398.87 1382.17 123.25 o 13 13 1 328.75 297.84 96.36 o -14 14 1 35.53 17.50 113.74 o -12 14 1 70.78 -43.75 70.00 o -10 14 1 17.94 69.99 52.49 o -8 14 1 188.49 148.85 35.02 o -6 14 1 42.92 26.25 43.75 o -4 14 1 140.48 105.06 35.02 o -2 14 1 1849.67 1847.80 97.25 o 0 14 1 570.66 561.71 52.66 o 2 14 1 21.68 -8.75 43.74 o 4 14 1 1086.02 1082.35 79.20 o 6 14 1 387.81 350.61 52.59 o 8 14 1 73.87 -52.50 52.50 o 10 14 1 21.47 61.24 43.74 o 12 14 1 1.11 -43.74 96.22 o -13 15 1 4.15 131.22 96.23 o -11 15 1 84.91 140.02 70.01 o -9 15 1 774.43 755.09 70.24 o -7 15 1 3186.73 3386.19 168.87 o -5 15 1 1311.65 1330.01 79.27 o -3 15 1 3043.72 2987.41 142.26 o -1 15 1 225.03 201.44 52.55 o 1 15 1 340.74 359.32 61.35 o 3 15 1 2767.37 3150.67 186.38 o 5 15 1 1599.25 1816.63 97.00 o 7 15 1 1786.88 2011.65 123.52 o 9 15 1 222.35 157.62 70.05 o 11 15 1 381.62 499.44 105.15 o -12 16 1 8.41 0.00 96.23 o -10 16 1 121.49 96.28 70.02 o -8 16 1 205.75 236.42 35.02 o -6 16 1 31.87 0.00 43.75 o -4 16 1 119.11 35.01 43.76 o -2 16 1 742.04 711.28 79.03 o 0 16 1 269.37 280.32 43.80 o 2 16 1 116.60 192.56 43.76 o 4 16 1 0.14 -8.75 43.74 o 6 16 1 119.38 61.27 43.76 o 8 16 1 312.44 236.52 78.84 o 10 16 1 24.39 34.99 52.49 o -11 17 1 207.89 350.22 131.33 o -9 17 1 90.54 70.01 70.01 o -7 17 1 1169.06 1081.79 87.95 o -5 17 1 750.31 755.00 96.57 o -3 17 1 1506.16 1542.10 88.12 o -1 17 1 244.77 297.78 52.55 o 1 17 1 913.89 1071.99 87.87 o 3 17 1 1411.20 1470.75 132.10 o 5 17 1 438.20 473.34 61.36 o 7 17 1 943.78 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