#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103240.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_2103240_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 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 93.626 _cell_angle_gamma 90.000 _cell_length_a 10.8295 _cell_length_b 16.9416 _cell_length_c 14.9596 _exptl_crystal_F_000 1345.00 _reflns_d_resolution_high 0.7688 _[local]_cod_data_source_file na0129VIIIsup9.hkl _[local]_cod_data_source_block VIII #BEGIN Tags that were not found in dictionaries: _shelx_title ' 56 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 244.79 _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 2945.32 2679.15 173.83 o 4 0 0 10212.50 10127.44 906.11 o 5 0 0 2583.64 2412.21 142.81 o 6 0 0 3633.26 3706.10 178.24 o 7 0 0 5183.64 5119.09 299.33 o 8 0 0 795.25 853.11 39.26 o 9 0 0 6860.72 7608.14 327.39 o 10 0 0 156.30 179.00 19.62 o 11 0 0 3538.00 3856.05 403.23 o 12 0 0 344.60 303.28 29.43 o 13 0 0 235.76 249.30 37.60 o 14 0 0 337.29 291.82 85.01 o 3 1 0 1690.52 1645.21 81.28 o 4 1 0 59923.94 59068.70 5181.69 o 5 1 0 21677.60 22497.21 884.08 o 6 1 0 25259.71 26069.76 1007.76 o 7 1 0 201.14 172.48 8.99 o 8 1 0 17.76 23.70 6.54 o 9 1 0 303.82 317.19 15.53 o 10 1 0 882.91 1014.99 44.17 o 11 1 0 365.11 365.42 26.16 o 12 1 0 1815.09 2036.07 127.66 o 13 1 0 250.11 195.36 22.89 o 14 1 0 578.81 639.34 49.05 o 2 2 0 148.95 182.34 9.81 o 3 2 0 22.09 20.43 3.27 o 4 2 0 448.96 428.62 17.18 o 5 2 0 1121.57 1289.50 52.40 o 6 2 0 7066.27 6366.53 227.73 o 7 2 0 559.62 612.53 23.72 o 8 2 0 12749.44 13391.81 410.76 o 9 2 0 120.97 106.25 8.99 o 10 2 0 3447.90 3818.89 185.25 o 11 2 0 91.07 80.10 10.63 o 12 2 0 245.18 229.69 26.97 o 13 2 0 94.02 100.53 18.80 o 14 2 0 29.48 6.54 22.88 o 1 3 0 219.65 242.93 8.18 o 2 3 0 545.44 586.10 19.65 o 3 3 0 389.33 482.61 20.45 o 4 3 0 7938.03 7146.97 281.96 o 5 3 0 584.57 567.69 26.18 o 6 3 0 592.06 475.20 19.63 o 7 3 0 7.89 4.09 5.72 o 8 3 0 26.10 35.96 6.54 o 9 3 0 127.67 129.96 9.81 o 10 3 0 2633.89 2752.97 152.35 o 11 3 0 852.38 820.26 45.80 o 12 3 0 1127.32 1183.55 101.42 o 13 3 0 65.91 46.59 17.98 o 0 4 0 9082.25 8307.92 275.81 o 1 4 0 15799.16 15913.88 573.00 o 2 4 0 23573.58 25105.73 813.04 o 3 4 0 222.50 225.67 9.81 o 4 4 0 4623.57 4641.55 192.78 o 5 4 0 2564.83 2538.21 97.62 o 6 4 0 2178.98 2256.21 91.79 o 7 4 0 2582.21 2413.86 85.24 o 8 4 0 58.77 40.05 7.36 o 9 4 0 2195.62 2447.71 89.26 o 10 4 0 14.75 21.25 8.99 o 11 4 0 748.60 764.58 48.25 o 12 4 0 358.78 374.40 26.16 o 13 4 0 114.61 100.53 20.43 o 1 5 0 8795.42 8491.88 282.17 o 2 5 0 6235.14 6429.86 245.20 o 3 5 0 22.37 12.26 4.09 o 4 5 0 3829.79 3859.21 159.53 o 5 5 0 863.28 816.61 37.64 o 6 5 0 252.35 233.81 11.45 o 7 5 0 1697.13 1673.59 63.05 o 8 5 0 13.62 12.26 7.36 o 9 5 0 10.44 8.99 8.17 o 10 5 0 124.30 130.77 13.08 o 11 5 0 1048.37 1100.10 58.07 o 12 5 0 769.01 793.18 67.87 o 13 5 0 10.19 9.81 14.71 o 0 6 0 6328.14 6906.05 270.87 o 1 6 0 2040.45 1878.66 55.81 o 2 6 0 465.88 448.25 15.54 o 3 6 0 4690.58 4938.58 213.36 o 4 6 0 57.52 48.22 4.90 o 5 6 0 494.84 447.33 19.63 o 6 6 0 4780.99 4659.22 185.74 o 7 6 0 2.39 -0.82 7.36 o 8 6 0 4156.56 4197.03 149.34 o 9 6 0 0.07 9.81 8.99 o 10 6 0 627.83 642.69 29.44 o 11 6 0 7.04 9.81 11.44 o 12 6 0 425.72 437.36 31.07 o 13 6 0 312.33 312.26 24.52 o 1 7 0 1244.22 1241.75 32.76 o 2 7 0 162.15 206.00 8.99 o 3 7 0 2881.99 2974.93 105.90 o 4 7 0 10.03 -4.09 4.09 o 5 7 0 153.30 158.58 8.99 o 6 7 0 4209.54 4297.02 149.45 o 7 7 0 905.75 894.91 35.17 o 8 7 0 0.15 -0.82 5.72 o 9 7 0 579.09 522.49 23.71 o 10 7 0 43.11 21.25 8.99 o 11 7 0 1.99 2.45 12.26 o 12 7 0 170.07 206.79 28.61 o 13 7 0 3.91 18.80 26.15 o 0 8 0 13283.96 13223.82 555.97 o 1 8 0 2622.34 2695.11 85.35 o 2 8 0 576.73 452.34 17.18 o 3 8 0 6194.54 7055.87 256.38 o 4 8 0 6394.83 6537.61 233.19 o 5 8 0 2300.33 2422.36 92.60 o 6 8 0 996.50 1037.39 53.18 o 7 8 0 5688.10 6036.39 245.73 o 8 8 0 390.95 425.12 19.62 o 9 8 0 552.08 564.98 20.44 o 10 8 0 277.43 277.93 18.80 o 11 8 0 255.86 208.44 14.71 o 12 8 0 410.85 339.26 34.33 o 13 8 0 1.07 -8.99 25.33 o 1 9 0 759.14 785.42 24.54 o 2 9 0 884.61 950.80 33.55 o 3 9 0 25.07 42.50 4.90 o 4 9 0 226.62 248.51 11.44 o 5 9 0 726.16 682.14 27.81 o 6 9 0 440.11 442.33 17.99 o 7 9 0 362.74 340.09 15.53 o 8 9 0 13.27 6.54 8.17 o 9 9 0 104.59 111.16 10.63 o 10 9 0 240.26 256.66 16.35 o 11 9 0 435.69 456.99 28.61 o 12 9 0 52.41 39.23 14.71 o 0 10 0 2526.61 2413.98 93.48 o 1 10 0 1608.46 1398.79 42.59 o 2 10 0 1287.79 1245.05 45.84 o 3 10 0 194.66 165.94 8.99 o 4 10 0 70.01 53.94 6.54 o 5 10 0 1362.46 1493.62 57.29 o 6 10 0 821.69 835.09 35.17 o 7 10 0 48.44 58.84 8.99 o 8 10 0 493.22 450.49 21.26 o 9 10 0 12.73 32.69 9.81 o 10 10 0 1365.34 1344.94 63.81 o 11 10 0 171.51 145.49 14.71 o 12 10 0 280.39 286.91 30.24 o 1 11 0 472.73 525.79 18.81 o 2 11 0 157.44 171.65 8.99 o 3 11 0 658.85 699.26 27.81 o 4 11 0 0.47 -3.27 5.72 o 5 11 0 295.13 339.26 15.53 o 6 11 0 223.59 245.23 16.35 o 7 11 0 178.12 213.34 13.08 o 8 11 0 192.69 200.26 13.08 o 9 11 0 335.09 347.42 17.98 o 10 11 0 282.24 277.11 18.80 o 11 11 0 56.63 61.30 15.53 o 12 11 0 52.80 60.48 22.88 o 0 12 0 598.68 692.67 31.08 o 1 12 0 729.74 738.57 22.90 o 2 12 0 71.05 96.44 7.36 o 3 12 0 1352.64 1420.74 57.29 o 4 12 0 1934.41 2154.31 83.52 o 5 12 0 2158.30 2297.86 82.71 o 6 12 0 849.40 945.46 35.17 o 7 12 0 1305.70 1358.95 58.91 o 8 12 0 1384.59 1521.76 58.91 o 9 12 0 795.56 853.72 35.98 o 10 12 0 443.34 421.02 27.80 o 11 12 0 59.71 25.34 16.35 o 1 13 0 232.60 246.05 10.63 o 2 13 0 1983.98 2074.21 64.69 o 3 13 0 47.50 60.48 6.54 o 4 13 0 4224.68 4452.73 189.53 o 5 13 0 110.85 110.34 8.17 o 6 13 0 995.37 1065.78 40.08 o 7 13 0 693.40 704.05 31.07 o 8 13 0 10.72 -8.17 8.99 o 9 13 0 5.36 -1.63 13.08 o 10 13 0 214.96 152.85 17.98 o 11 13 0 35.63 24.52 15.53 o 0 14 0 5290.12 5522.27 254.63 o 1 14 0 26.14 26.97 7.36 o 2 14 0 5590.37 5992.31 207.03 o 3 14 0 132.85 107.07 9.81 o 4 14 0 1069.90 1101.06 44.17 o 5 14 0 542.89 524.92 21.26 o 6 14 0 24.76 26.15 6.54 o 7 14 0 29.18 18.80 8.17 o 8 14 0 521.24 505.26 28.61 o 9 14 0 533.99 452.93 31.07 o 10 14 0 49.21 56.39 13.89 o 1 15 0 11.22 2.45 6.54 o 2 15 0 1553.11 1681.76 58.10 o 3 15 0 752.25 706.57 30.26 o 4 15 0 1043.90 1081.36 46.62 o 5 15 0 37.90 39.23 8.99 o 6 15 0 581.41 614.04 30.25 o 7 15 0 308.62 304.91 16.35 o 8 15 0 1.84 10.62 11.44 o 9 15 0 12.52 0.82 11.44 o 10 15 0 87.82 68.65 24.52 o 0 16 0 1179.36 1321.19 71.99 o 1 16 0 2669.51 2888.98 130.24 o 2 16 0 33.19 35.96 7.36 o 3 16 0 2287.15 2447.36 104.81 o 4 16 0 870.41 863.62 41.71 o 5 16 0 3.12 4.09 9.81 o 6 16 0 1236.39 1298.19 58.08 o 7 16 0 4.60 -7.36 8.99 o 8 16 0 1210.77 1112.40 58.07 o 9 16 0 13.56 -1.63 14.71 o 1 17 0 470.80 491.36 23.71 o 2 17 0 1065.12 1188.48 62.98 o 3 17 0 1182.06 1193.48 49.08 o 4 17 0 433.40 501.14 24.53 o 5 17 0 264.98 253.40 15.53 o 6 17 0 450.15 426.74 24.53 o 7 17 0 56.44 52.31 11.44 o 8 17 0 2.76 -15.53 15.53 o 0 18 0 3107.36 3568.48 238.39 o 1 18 0 9.88 10.62 7.36 o 2 18 0 1661.35 1722.49 79.37 o 3 18 0 13.69 17.16 7.36 o 4 18 0 14.08 8.17 7.36 o 5 18 0 1112.06 1082.91 67.07 o 6 18 0 242.20 210.89 16.35 o 7 18 0 1369.10 1399.62 155.42 o 8 18 0 660.21 524.09 64.59 o 1 19 0 168.21 158.57 13.08 o 2 19 0 639.74 643.48 33.52 o 3 19 0 1008.73 1029.67 51.52 o 4 19 0 1815.03 1935.29 92.47 o 5 19 0 779.76 853.67 41.70 o 6 19 0 704.18 743.24 55.60 o 7 19 0 392.15 317.99 56.40 o 0 20 0 262.86 302.44 24.52 o 1 20 0 2056.85 2091.93 100.67 o 2 20 0 383.32 383.39 22.07 o 3 20 0 1556.11 1453.82 68.72 o 4 20 0 23.15 23.70 22.88 o 5 20 0 29.15 22.07 19.61 o 1 21 0 1.27 5.72 11.44 o 2 21 0 210.86 203.52 17.98 o 3 21 0 1035.72 864.43 59.70 o 4 21 0 1185.33 1159.77 113.69 o -14 1 1 7.61 -26.97 26.97 o -13 1 1 33.82 60.48 16.35 o -12 1 1 34.74 8.17 8.17 o -11 1 1 581.73 595.24 35.98 o -10 1 1 19.07 13.89 8.99 o -9 1 1 2552.20 2714.96 100.77 o -8 1 1 1658.75 1805.21 51.58 o -7 1 1 3185.50 3120.71 127.16 o -6 1 1 1225.13 1151.83 48.30 o -5 1 1 1032.42 857.94 33.56 o -4 1 1 1407.45 1299.87 51.63 o -3 1 1 1036.08 1160.41 47.53 o -2 1 1 2626.67 2527.97 101.51 o -1 1 1 6126.71 5296.65 448.94 o 1 1 1 2139.91 1568.56 143.95 o 2 1 1 5669.38 5353.98 190.14 o 3 1 1 6354.65 6305.67 269.93 o 4 1 1 4062.96 3695.76 154.06 o 5 1 1 2132.01 2294.56 97.59 o 6 1 1 1599.70 1531.60 64.70 o 7 1 1 1175.76 1186.67 43.37 o 8 1 1 2181.81 2131.36 73.72 o 9 1 1 1477.86 1616.33 51.56 o 10 1 1 2746.62 2966.27 124.52 o 11 1 1 615.63 717.90 41.70 o 12 1 1 1.09 4.90 9.81 o 13 1 1 172.35 185.54 20.43 o -14 2 1 44.11 15.53 27.79 o -13 2 1 21.92 -0.82 11.44 o -12 2 1 23.13 8.99 8.99 o -11 2 1 405.04 406.31 26.16 o -10 2 1 8.90 2.45 8.17 o -9 2 1 58.48 68.65 7.36 o -8 2 1 36.23 46.59 7.36 o -7 2 1 11.29 21.25 6.54 o -6 2 1 40.59 67.84 8.17 o -5 2 1 328.28 299.27 13.90 o -4 2 1 539.19 469.60 20.45 o -3 2 1 7574.41 7170.46 288.08 o -2 2 1 441.88 468.98 16.37 o -1 2 1 5842.72 5584.56 204.81 o 0 2 1 2755.20 2285.20 204.95 o 1 2 1 4695.02 3839.97 169.42 o 2 2 1 3496.44 3181.41 118.20 o 3 2 1 14145.36 14031.88 561.11 o 4 2 1 17.66 17.16 4.09 o 5 2 1 2201.32 2190.49 92.67 o 6 2 1 971.14 1102.28 36.82 o 7 2 1 1586.56 1680.94 51.58 o 8 2 1 24.88 18.80 11.44 o 9 2 1 110.06 126.69 9.81 o 10 2 1 469.89 478.29 24.53 o 11 2 1 70.53 36.78 8.99 o 12 2 1 28.51 26.97 12.26 o 13 2 1 0.45 4.90 11.44 o -13 3 1 353.52 413.63 38.42 o -12 3 1 52.29 44.95 11.44 o -11 3 1 183.64 219.06 17.16 o -10 3 1 1089.85 1116.59 48.26 o -9 3 1 15.40 -0.82 10.62 o -8 3 1 938.59 921.94 29.45 o -7 3 1 202.56 218.26 11.44 o -6 3 1 1536.60 1442.94 67.15 o -5 3 1 197.24 166.77 9.81 o -4 3 1 3919.40 3456.63 134.18 o -3 3 1 1404.20 1224.09 45.09 o -2 3 1 2807.23 2574.73 88.16 o -1 3 1 5608.05 5588.16 248.47 o 1 3 1 13786.92 13558.84 508.02 o 2 3 1 4706.12 4299.74 159.00 o 3 3 1 11476.37 10458.22 416.55 o 4 3 1 469.97 396.71 15.54 o 5 3 1 2535.24 2341.48 94.35 o 6 3 1 1561.42 1587.09 76.16 o 7 3 1 61.94 91.54 6.54 o 8 3 1 1149.76 1226.51 49.91 o 9 3 1 197.69 162.66 10.63 o 10 3 1 225.70 232.14 15.53 o 11 3 1 59.04 71.10 10.62 o 12 3 1 843.38 884.81 58.06 o 13 3 1 152.46 161.83 26.97 o -13 4 1 57.49 57.21 15.53 o -12 4 1 3.06 11.44 8.17 o -11 4 1 520.48 562.50 35.97 o -10 4 1 194.71 178.19 14.71 o -9 4 1 709.97 727.01 27.80 o -8 4 1 11.20 16.35 7.36 o -7 4 1 169.77 138.14 8.99 o -6 4 1 411.86 430.92 16.35 o -5 4 1 100.28 70.29 6.54 o -4 4 1 292.28 304.99 14.72 o -3 4 1 3479.15 3082.74 148.99 o -2 4 1 3796.02 3398.15 117.15 o -1 4 1 3563.84 3267.42 107.34 o 0 4 1 191.86 207.71 7.36 o 1 4 1 2895.43 2845.51 91.47 o 2 4 1 6332.14 6314.86 231.55 o 3 4 1 3492.72 3355.73 136.63 o 4 4 1 64.38 124.24 6.54 o 5 4 1 2295.94 2217.28 91.02 o 6 4 1 5.78 13.89 5.72 o 7 4 1 524.09 527.44 22.08 o 8 4 1 2094.59 2184.21 99.92 o 9 4 1 17.66 26.97 5.72 o 10 4 1 261.86 249.32 15.53 o 11 4 1 2.59 13.08 8.17 o 12 4 1 25.73 52.31 13.89 o 13 4 1 89.04 84.18 17.16 o -13 5 1 0.30 -0.82 21.25 o -12 5 1 1531.37 1716.50 107.18 o -11 5 1 506.45 443.94 42.51 o -10 5 1 269.47 282.02 15.53 o -9 5 1 415.21 427.58 17.17 o -8 5 1 50.63 73.56 10.62 o -7 5 1 7421.81 7436.73 252.12 o -6 5 1 452.78 435.84 20.44 o -5 5 1 5704.19 5244.32 242.20 o -4 5 1 17.60 20.43 4.09 o -3 5 1 12880.22 13147.61 487.88 o -2 5 1 3250.73 3255.80 125.10 o -1 5 1 2311.36 2347.12 63.28 o 0 5 1 5478.40 4854.07 137.53 o 1 5 1 2198.17 2010.37 65.73 o 2 5 1 10658.24 10934.78 369.40 o 3 5 1 14.56 6.54 3.27 o 4 5 1 9090.58 8596.62 342.41 o 5 5 1 1131.25 1175.42 50.75 o 6 5 1 4186.06 3887.04 142.11 o 7 5 1 2767.61 2680.49 110.66 o 8 5 1 2307.78 2301.70 100.75 o 9 5 1 2258.03 2252.01 72.88 o 10 5 1 56.43 35.96 9.81 o 11 5 1 785.22 845.55 50.70 o 12 5 1 90.99 57.21 12.26 o 13 5 1 270.62 345.76 29.43 o -13 6 1 19.24 13.89 16.35 o -12 6 1 20.91 28.60 12.26 o -11 6 1 1650.31 1822.31 125.20 o -10 6 1 37.28 22.07 8.99 o -9 6 1 4067.80 4248.63 149.28 o -8 6 1 1006.41 1082.28 40.08 o -7 6 1 2003.38 1969.69 67.98 o -6 6 1 3895.63 3908.07 149.43 o -5 6 1 668.27 711.64 26.99 o -4 6 1 58.71 71.92 5.72 o -3 6 1 20.64 51.49 4.90 o -2 6 1 2476.27 2745.75 108.38 o -1 6 1 206.20 153.71 5.72 o 0 6 1 1367.41 1360.58 53.28 o 1 6 1 144.62 114.45 4.90 o 2 6 1 82.50 40.87 4.90 o 3 6 1 295.99 309.08 12.26 o 4 6 1 1082.26 1321.17 56.48 o 5 6 1 5103.94 5077.89 213.91 o 6 6 1 268.79 268.14 13.08 o 7 6 1 5501.60 5504.89 208.79 o 8 6 1 2736.86 2663.87 87.68 o 9 6 1 535.42 531.46 22.89 o 10 6 1 1659.27 1775.83 90.84 o 11 6 1 1.63 -9.81 9.81 o 12 6 1 448.05 421.02 31.88 o 13 6 1 123.09 103.80 22.07 o -13 7 1 1073.90 984.68 67.88 o -12 7 1 19.10 2.45 19.61 o -11 7 1 3410.64 3735.40 206.48 o -10 7 1 21.81 21.25 8.99 o -9 7 1 719.73 719.63 30.26 o -8 7 1 50.98 49.04 8.99 o -7 7 1 810.16 821.20 34.35 o -6 7 1 6612.27 6599.99 238.77 o -5 7 1 1014.84 1103.06 46.64 o -4 7 1 11660.47 11787.99 439.30 o -3 7 1 1566.59 1527.86 64.72 o -2 7 1 7859.95 7559.91 273.25 o -1 7 1 113.69 108.72 5.72 o 0 7 1 1998.59 1705.29 44.29 o 1 7 1 7632.65 7455.89 257.61 o 2 7 1 2323.63 2188.09 77.12 o 3 7 1 6915.47 6532.53 254.36 o 4 7 1 190.18 192.92 9.81 o 5 7 1 9917.46 9808.89 333.39 o 6 7 1 45.96 44.13 7.36 o 7 7 1 2186.71 2126.31 76.99 o 8 7 1 83.40 73.56 8.17 o 9 7 1 283.51 280.39 16.35 o 10 7 1 1169.85 1164.85 53.17 o 11 7 1 50.28 40.05 10.62 o 12 7 1 1787.42 1759.30 140.74 o 13 7 1 86.37 121.78 26.97 o -13 8 1 38.59 24.52 22.07 o -12 8 1 8.00 53.12 17.98 o -11 8 1 108.52 111.16 13.89 o -10 8 1 27.76 0.82 9.81 o -9 8 1 1319.70 1354.88 66.27 o -8 8 1 2779.21 2909.41 103.23 o -7 8 1 7771.36 8158.55 374.70 o -6 8 1 1742.77 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