#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103237.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_2103237_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 107.877 _cell_angle_gamma 90.000 _cell_length_a 18.4430 _cell_length_b 8.4149 _cell_length_c 16.8262 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file na0129Vsup6.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' 32 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 321.20 _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 6580.86 6232.44 124.59 o 6 0 0 1767.03 1767.99 38.40 o 8 0 0 1861.52 1564.25 42.98 o 10 0 0 7651.80 7798.77 220.75 o 12 0 0 1227.91 994.93 35.26 o 14 0 0 3780.09 3710.51 110.58 o 16 0 0 2133.72 2225.22 79.75 o 18 0 0 3198.78 3229.85 148.83 o 20 0 0 3884.78 4090.00 158.08 o 22 0 0 797.80 834.93 102.64 o 3 1 0 77462.32 75754.19 3308.68 o 5 1 0 127.94 114.88 6.13 o 7 1 0 8689.69 8379.50 141.08 o 9 1 0 204.97 117.94 10.72 o 11 1 0 3542.93 3369.53 58.39 o 13 1 0 6980.04 7484.65 143.22 o 15 1 0 2365.01 2445.11 73.63 o 17 1 0 2641.32 2601.58 69.03 o 19 1 0 2416.37 2551.77 64.41 o 21 1 0 849.95 784.41 44.43 o 0 2 0 121.35 193.01 9.19 o 2 2 0 207.93 274.24 10.72 o 4 2 0 22119.14 22091.20 367.60 o 6 2 0 2775.46 2358.41 41.51 o 8 2 0 1915.01 1634.53 30.70 o 10 2 0 14682.01 15097.47 237.65 o 12 2 0 3954.58 4050.08 66.07 o 14 2 0 1779.36 1881.44 39.87 o 16 2 0 1697.14 1595.93 41.39 o 18 2 0 1768.87 1781.32 56.72 o 20 2 0 212.69 238.92 29.10 o 22 2 0 661.98 735.30 56.68 o 1 3 0 2491.42 2389.47 61.50 o 3 3 0 1208.54 1109.18 30.68 o 5 3 0 1626.68 1396.49 30.69 o 7 3 0 12578.26 12922.88 229.82 o 9 3 0 6271.37 6147.11 137.12 o 11 3 0 2742.59 2834.95 55.26 o 13 3 0 774.38 663.46 19.92 o 15 3 0 1987.17 2050.15 56.74 o 17 3 0 108.95 153.14 16.85 o 19 3 0 279.65 229.74 19.91 o 21 3 0 1538.18 1560.17 75.10 o 0 4 0 4500.01 3922.40 167.86 o 2 4 0 3522.29 3464.99 90.74 o 4 4 0 3321.66 3301.76 84.54 o 6 4 0 4478.90 4559.82 95.38 o 8 4 0 9121.10 9081.29 203.83 o 10 4 0 2593.04 2561.27 59.85 o 12 4 0 184.16 179.19 12.25 o 14 4 0 50.23 105.67 10.72 o 16 4 0 1197.44 1172.34 36.78 o 18 4 0 3385.69 3450.64 92.06 o 20 4 0 389.92 474.81 35.23 o 1 5 0 3158.10 3098.58 93.71 o 3 5 0 8871.07 8476.71 220.88 o 5 5 0 4681.23 4601.51 109.19 o 7 5 0 1849.64 1863.52 39.88 o 9 5 0 2776.12 2711.76 93.61 o 11 5 0 3852.46 4064.67 113.63 o 13 5 0 2162.96 2243.55 59.81 o 15 5 0 2266.70 2232.72 79.74 o 17 5 0 683.48 732.27 33.70 o 19 5 0 299.30 274.15 35.23 o 0 6 0 5140.36 5358.63 243.01 o 2 6 0 5021.27 5208.65 130.72 o 4 6 0 5227.48 5542.52 153.79 o 6 6 0 3658.89 3567.42 76.78 o 8 6 0 1200.74 1246.07 33.72 o 10 6 0 2339.49 2289.95 72.09 o 12 6 0 4862.58 4854.04 161.29 o 14 6 0 3960.62 4061.50 147.36 o 16 6 0 893.00 897.81 50.56 o 18 6 0 44.58 22.97 42.88 o 1 7 0 4129.35 4130.37 170.50 o 3 7 0 1456.37 1470.12 44.46 o 5 7 0 3511.81 3721.18 95.18 o 7 7 0 4413.78 4484.88 102.91 o 9 7 0 1574.82 1643.26 47.52 o 11 7 0 1180.27 1204.50 53.64 o 13 7 0 1956.66 2014.45 78.19 o 15 7 0 233.61 183.78 26.04 o 17 7 0 786.78 762.92 70.47 o 0 8 0 905.19 971.45 75.08 o 2 8 0 1567.60 1566.64 78.18 o 4 8 0 292.83 304.79 21.44 o 6 8 0 2135.92 2178.95 58.27 o 8 8 0 4538.10 4446.91 124.38 o 10 8 0 1224.23 1198.36 38.31 o 12 8 0 572.45 585.16 36.76 o 14 8 0 525.08 477.91 50.55 o 1 9 0 46.25 53.60 26.03 o 3 9 0 184.14 173.06 21.44 o 5 9 0 4390.56 4618.00 139.71 o 7 9 0 747.32 695.52 32.17 o 9 9 0 1598.12 1681.36 55.18 o 11 9 0 1055.78 1020.44 52.09 o 0 10 0 1764.10 1785.74 156.35 o 2 10 0 1112.73 1202.83 76.61 o 4 10 0 2293.08 2367.32 78.20 o 6 10 0 1151.49 1247.28 67.42 o 8 10 0 728.41 732.26 41.36 o -21 1 1 168.81 134.77 26.04 o -19 1 1 172.06 156.21 21.44 o -17 1 1 150.06 182.25 18.38 o -15 1 1 16.37 22.97 12.25 o -13 1 1 781.44 756.98 24.52 o -11 1 1 198.78 268.04 12.25 o -9 1 1 199.75 170.02 9.19 o -7 1 1 644.72 620.79 13.80 o -5 1 1 9727.20 9588.28 187.30 o -3 1 1 1909.01 1978.77 35.42 o -1 1 1 434.24 378.94 16.88 o 1 1 1 3973.02 4534.97 139.92 o 3 1 1 10826.71 10540.08 179.34 o 5 1 1 11175.00 10957.04 165.54 o 7 1 1 2782.54 3072.74 52.26 o 9 1 1 517.02 566.92 15.32 o 11 1 1 568.62 580.68 16.85 o 13 1 1 1095.63 1126.52 32.19 o 15 1 1 186.23 200.63 15.32 o 17 1 1 8.01 6.13 16.84 o 19 1 1 16.91 10.72 21.44 o 21 1 1 561.97 485.58 45.95 o -22 2 1 61.96 64.32 35.22 o -20 2 1 506.13 421.24 27.57 o -18 2 1 3.88 24.50 13.78 o -16 2 1 613.46 611.26 21.45 o -14 2 1 51.06 55.13 9.19 o -12 2 1 51.87 65.85 10.72 o -10 2 1 887.35 916.56 18.39 o -8 2 1 4695.14 5306.63 89.32 o -6 2 1 883.81 910.80 16.87 o -4 2 1 3926.50 3815.92 80.21 o -2 2 1 303.70 380.03 15.32 o 0 2 1 3180.34 3292.87 86.41 o 2 2 1 30116.45 30970.04 691.30 o 4 2 1 27090.85 28394.11 473.82 o 6 2 1 4316.08 4456.30 77.02 o 8 2 1 947.67 1114.47 22.99 o 10 2 1 133.68 168.47 9.19 o 12 2 1 554.89 603.62 16.85 o 14 2 1 1525.64 1404.26 33.73 o 16 2 1 707.08 592.90 22.98 o 18 2 1 875.56 773.73 33.71 o 20 2 1 121.10 139.36 22.97 o 22 2 1 0.59 22.97 39.81 o -21 3 1 405.35 335.44 38.29 o -19 3 1 74.89 52.07 15.31 o -17 3 1 1411.97 1442.26 39.85 o -15 3 1 444.68 407.46 18.38 o -13 3 1 108.93 84.23 9.19 o -11 3 1 0.04 -6.13 7.66 o -9 3 1 1773.02 2044.86 39.88 o -7 3 1 1416.58 1381.98 32.21 o -5 3 1 10535.32 11438.84 242.22 o -3 3 1 293.48 303.34 15.32 o -1 3 1 308.88 278.85 13.79 o 1 3 1 411.19 481.16 15.32 o 3 3 1 17.94 30.63 6.13 o 5 3 1 204.78 163.90 7.66 o 7 3 1 1270.30 1427.65 29.14 o 9 3 1 9.50 4.59 6.13 o 11 3 1 127.61 116.39 10.72 o 13 3 1 1238.06 1103.57 27.59 o 15 3 1 386.15 382.93 22.98 o 17 3 1 9.78 9.19 15.31 o 19 3 1 109.98 116.39 18.38 o 21 3 1 2.12 -12.25 22.97 o -20 4 1 295.82 292.53 29.10 o -18 4 1 0.41 -6.13 12.25 o -16 4 1 1521.42 1368.79 36.79 o -14 4 1 10.57 10.72 7.66 o -12 4 1 3317.97 2987.43 78.29 o -10 4 1 698.23 631.28 21.45 o -8 4 1 910.81 887.40 27.59 o -6 4 1 2166.11 2495.59 49.11 o -4 4 1 20.12 -7.66 7.66 o -2 4 1 2132.33 2218.58 61.41 o 0 4 1 28.51 35.22 7.66 o 2 4 1 328.72 352.35 18.38 o 4 4 1 322.15 315.57 10.72 o 6 4 1 342.74 370.71 12.25 o 8 4 1 1320.19 1289.39 27.60 o 10 4 1 3.99 16.84 10.72 o 12 4 1 55.96 49.00 10.72 o 14 4 1 110.30 131.70 13.78 o 16 4 1 18.05 38.28 13.78 o 18 4 1 13.03 15.31 15.31 o 20 4 1 335.93 333.89 32.16 o -19 5 1 191.30 154.68 38.29 o -17 5 1 22.98 18.38 18.38 o -15 5 1 269.80 289.47 24.51 o -13 5 1 764.48 666.47 29.11 o -11 5 1 6294.71 6516.41 166.14 o -9 5 1 2627.82 2492.08 65.98 o -7 5 1 14.13 7.66 7.66 o -5 5 1 254.07 251.20 10.72 o -3 5 1 4.60 -1.53 9.19 o -1 5 1 126.64 209.82 19.91 o 1 5 1 18.35 10.72 10.72 o 3 5 1 136.90 94.96 9.19 o 5 5 1 287.20 315.54 13.79 o 7 5 1 262.23 304.80 13.79 o 9 5 1 1396.94 1326.04 33.73 o 11 5 1 18.15 26.03 12.25 o 13 5 1 180.61 140.90 18.38 o 15 5 1 1248.91 1196.88 42.91 o 17 5 1 87.36 71.98 21.44 o 19 5 1 351.89 329.30 44.42 o -18 6 1 2.62 -24.50 42.88 o -16 6 1 155.32 110.27 22.97 o -14 6 1 139.72 110.27 19.91 o -12 6 1 569.22 514.72 29.11 o -10 6 1 27.52 3.06 13.78 o -8 6 1 0.00 13.78 9.19 o -6 6 1 654.30 721.63 21.45 o -4 6 1 496.07 471.85 19.92 o -2 6 1 33.01 30.63 13.78 o 0 6 1 218.25 208.30 16.85 o 2 6 1 35.53 18.38 12.25 o 4 6 1 454.20 376.85 15.32 o 6 6 1 140.50 156.21 12.25 o 8 6 1 70.63 65.85 10.72 o 10 6 1 105.96 110.26 21.44 o 12 6 1 82.39 33.69 15.31 o 14 6 1 183.20 189.91 22.97 o 16 6 1 172.00 163.87 27.57 o 18 6 1 3.68 -32.16 32.16 o -17 7 1 51.05 82.69 62.79 o -15 7 1 602.62 496.32 33.70 o -13 7 1 86.36 49.01 22.97 o -11 7 1 167.62 150.09 21.44 o -9 7 1 303.78 283.35 15.32 o -7 7 1 1345.50 1301.30 36.79 o -5 7 1 709.92 741.54 24.51 o -3 7 1 220.19 189.92 21.44 o -1 7 1 4.09 16.84 15.31 o 1 7 1 48.87 42.88 24.50 o 3 7 1 4.39 -3.06 10.72 o 5 7 1 17.26 -3.06 12.25 o 7 7 1 367.44 332.38 19.91 o 9 7 1 17.70 -4.59 12.25 o 11 7 1 94.90 67.38 16.85 o 13 7 1 1592.94 1543.46 65.91 o 15 7 1 179.51 174.59 29.10 o 17 7 1 10.27 90.35 82.69 o -14 8 1 2.13 -7.66 26.03 o -12 8 1 26.13 22.97 22.97 o -10 8 1 718.39 693.99 24.51 o -8 8 1 455.18 421.24 19.91 o -6 8 1 350.12 315.53 18.38 o -4 8 1 1.71 3.06 13.78 o -2 8 1 51.26 15.31 19.91 o 0 8 1 18.32 13.78 19.91 o 2 8 1 550.74 522.38 27.57 o 4 8 1 12.40 21.44 10.72 o 6 8 1 155.19 171.53 15.31 o 8 8 1 22.21 24.50 12.25 o 10 8 1 3.14 -3.06 13.78 o 12 8 1 16.49 10.72 24.50 o 14 8 1 29.51 45.94 35.22 o -13 9 1 58.45 53.60 29.10 o -11 9 1 48.66 41.35 24.50 o -9 9 1 393.50 358.41 21.44 o -7 9 1 71.78 41.35 12.25 o -5 9 1 298.43 271.09 19.91 o -3 9 1 32.73 44.41 18.38 o -1 9 1 221.14 229.73 30.63 o 1 9 1 139.23 145.49 32.16 o 3 9 1 904.87 960.66 61.29 o 5 9 1 1118.22 1150.78 41.37 o 7 9 1 0.06 -15.31 15.31 o 9 9 1 0.00 -16.84 16.84 o 11 9 1 252.10 162.34 29.10 o -8 10 1 1.94 9.19 19.91 o -6 10 1 35.33 16.85 21.44 o -4 10 1 408.25 410.49 30.63 o -2 10 1 309.29 278.75 30.63 o 0 10 1 127.07 191.43 50.54 o 2 10 1 161.17 124.05 35.22 o 4 10 1 485.83 448.80 32.17 o 6 10 1 14.87 4.59 18.38 o 8 10 1 218.64 189.91 29.10 o -20 0 2 1090.51 1109.39 56.70 o -18 0 2 748.72 661.85 38.30 o -16 0 2 3736.61 3850.72 127.44 o -14 0 2 2602.31 2653.19 84.40 o -12 0 2 730.82 635.94 27.58 o -10 0 2 958.98 858.46 29.13 o -8 0 2 9058.23 8274.12 168.99 o -6 0 2 7877.89 7711.63 172.41 o -4 0 2 8889.73 9019.57 202.14 o -2 0 2 45026.42 33239.35 1454.33 o 2 0 2 21509.51 20102.46 1013.35 o 4 0 2 8069.32 8053.91 191.43 o 6 0 2 16528.07 16630.88 382.79 o 8 0 2 719.17 570.14 26.05 o 10 0 2 789.95 1123.34 36.78 o 12 0 2 11664.84 12247.49 301.51 o 14 0 2 5296.91 5429.67 173.71 o 16 0 2 1439.72 1494.47 56.71 o 18 0 2 2727.96 3013.98 111.97 o 20 0 2 3124.37 3288.83 200.95 o -23 1 2 449.65 537.63 47.48 o -21 1 2 213.56 200.63 24.50 o -19 1 2 2680.33 2813.01 75.16 o -17 1 2 1938.10 1936.57 53.67 o -15 1 2 749.59 689.49 21.45 o -13 1 2 5073.91 5150.44 92.27 o -11 1 2 5113.81 4954.26 84.65 o -9 1 2 3664.91 3331.36 56.91 o -7 1 2 1515.35 1359.85 24.56 o -5 1 2 5334.56 5331.21 91.30 o -3 1 2 2734.41 2673.82 50.92 o -1 1 2 56302.96 58574.38 3053.84 o 1 1 2 55230.21 58194.21 2684.09 o 3 1 2 3675.71 3618.52 67.92 o 5 1 2 4373.74 3928.13 69.40 o 7 1 2 27.04 55.13 6.13 o 9 1 2 10846.26 11137.84 168.80 o 11 1 2 3555.67 3439.48 62.98 o 13 1 2 1906.26 1803.51 39.87 o 15 1 2 2875.51 2990.47 81.32 o 17 1 2 1426.35 1387.09 44.45 o 19 1 2 702.31 762.91 33.70 o 21 1 2 1457.61 1546.31 105.74 o -22 2 2 680.98 791.99 56.68 o -20 2 2 468.76 465.65 26.04 o -18 2 2 993.22 992.92 32.18 o -16 2 2 7749.40 8240.62 167.80 o -14 2 2 3410.15 3492.89 67.55 o -12 2 2 7671.24 7683.19 134.12 o -10 2 2 4035.01 3571.88 56.89 o -8 2 2 2530.83 2399.29 43.01 o -6 2 2 10832.10 10172.68 225.58 o -4 2 2 2742.01 2723.98 70.79 o -2 2 2 229.95 347.79 10.72 o 0 2 2 11101.80 11233.38 293.30 o 2 2 2 103169.25 106180.70 5568.71 o 4 2 2 60502.37 62392.29 1073.25 o 6 2 2 2658.62 2544.59 52.24 o 8 2 2 3356.51 3296.55 59.94 o 10 2 2 3230.44 3165.42 59.90 o 12 2 2 4123.74 4248.07 82.96 o 14 2 2 1390.98 1336.65 33.72 o 16 2 2 144.23 160.81 15.31 o 18 2 2 316.98 332.36 21.44 o 20 2 2 1236.74 1155.40 64.36 o -21 3 2 112.37 150.08 26.03 o -19 3 2 2603.58 2786.64 75.15 o -17 3 2 2308.31 2357.09 64.41 o -15 3 2 3495.32 3536.76 72.15 o -13 3 2 2855.85 2741.01 55.25 o -11 3 2 3310.75 3340.29 62.97 o -9 3 2 26301.52 27229.99 460.33 o -7 3 2 4366.21 3878.38 76.95 o -5 3 2 5171.43 4839.87 109.47 o -3 3 2 3313.74 3140.94 87.72 o -1 3 2 3534.52 3497.10 87.77 o 1 3 2 5942.28 5654.17 177.71 o 3 3 2 3180.23 3226.92 73.83 o 5 3 2 43781.53 46410.58 842.28 o 7 3 2 8312.91 7993.37 140.56 o 9 3 2 1320.28 1168.29 26.06 o 11 3 2 1905.21 1875.70 41.41 o 13 3 2 182.54 200.63 13.78 o 15 3 2 904.44 942.33 30.64 o 17 3 2 2736.87 2806.91 85.89 o 19 3 2 642.22 649.52 53.62 o 21 3 2 658.02 856.31 61.27 o -20 4 2 1766.30 1610.98 79.71 o -18 4 2 87.28 85.76 18.38 o -16 4 2 1285.20 1400.78 39.85 o -14 4 2 940.08 865.77 27.58 o -12 4 2 3182.03 3364.82 76.75 o -10 4 2 4360.19 4421.88 112.20 o -8 4 2 15198.09 15458.28 349.45 o -6 4 2 9039.69 9194.24 180.86 o -4 4 2 66.28 56.66 10.72 o -2 4 2 12884.99 12500.99 325.00 o 0 4 2 8665.40 8258.77 208.91 o 2 4 2 6565.07 6707.72 154.31 o 4 4 2 2974.10 2795.99 64.52 o 6 4 2 1392.11 1222.14 29.14 o 8 4 2 6893.55 6977.21 132.49 o 10 4 2 1901.40 1877.17 42.94 o 12 4 2 854.92 851.94 30.65 o 14 4 2 2258.25 2139.35 61.34 o 16 4 2 1604.30 1626.31 53.65 o 18 4 2 1256.59 1238.19 50.57 o 20 4 2 190.91 179.18 36.76 o -19 5 2 872.35 873.28 52.09 o -17 5 2 1706.34 1667.75 67.45 o -15 5 2 862.40 988.25 38.30 o -13 5 2 653.20 644.98 30.64 o -11 5 2 1003.65 1012.96 33.71 o -9 5 2 1976.39 2049.10 55.22 o -7 5 2 1389.87 1442.72 32.20 o -5 5 2 11815.95 12356.54 272.46 o -3 5 2 11728.49 11679.34 320.60 o -1 5 2 2274.65 2090.42 108.97 o 1 5 2 2979.16 2844.37 78.33 o 3 5 2 4466.47 4115.15 86.12 o 5 5 2 2011.14 1912.99 44.49 o 7 5 2 889.18 930.20 27.58 o 9 5 2 3955.11 3878.15 81.40 o 11 5 2 4252.35 4200.54 121.33 o 13 5 2 1727.17 1858.03 59.79 o 15 5 2 1681.08 1634.04 58.25 o 17 5 2 1136.97 1091.00 52.10 o 19 5 2 293.88 283.34 45.95 o -18 6 2 758.31 716.96 49.02 o -16 6 2 500.89 448.81 32.17 o -14 6 2 1420.85 1348.74 52.11 o -12 6 2 868.40 1012.79 49.03 o -10 6 2 252.50 260.37 21.44 o -8 6 2 260.18 281.82 13.78 o -6 6 2 4449.77 4528.59 90.66 o -4 6 2 12566.40 12798.66 315.60 o -2 6 2 3635.01 3781.68 138.24 o 0 6 2 2781.20 2715.30 98.24 o 2 6 2 1743.17 1647.04 46.01 o 4 6 2 1086.35 1095.86 35.25 o 6 6 2 1669.18 1680.47 49.06 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