#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103235.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_2103235_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 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.254 _cell_angle_gamma 90.000 _cell_length_a 12.8106 _cell_length_b 8.4187 _cell_length_c 12.8397 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.7622 _[local]_cod_data_source_file na0129IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sample 13b Ni-cyclam:p-nitroBA 1:2 at -150K data k01105.hkl' _shelx_refln_list_code 4 _shelx_F_calc_maximum 156.14 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -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 2 0 0 5014.06 4512.99 178.61 o 4 0 0 1542.20 1422.62 50.79 o 6 0 0 1488.75 1482.24 50.75 o 8 0 0 1060.79 993.04 35.05 o 10 0 0 140.23 138.99 6.33 o 12 0 0 1624.33 1599.84 99.94 o 14 0 0 331.74 294.02 29.81 o 2 1 0 252.51 220.71 4.85 o 3 1 0 342.13 322.87 8.57 o 4 1 0 2164.68 2021.07 56.44 o 5 1 0 3033.13 3087.08 92.00 o 6 1 0 1178.99 1235.13 38.05 o 7 1 0 1041.89 1042.72 29.09 o 8 1 0 69.99 60.36 3.73 o 9 1 0 707.06 708.27 21.62 o 10 1 0 99.36 99.49 5.22 o 11 1 0 639.22 685.81 27.95 o 12 1 0 100.80 87.93 5.59 o 13 1 0 877.32 922.56 42.87 o 14 1 0 2.28 8.57 4.84 o 15 1 0 144.87 148.30 23.10 o 0 2 0 5962.66 5680.95 281.31 o 1 2 0 13.53 23.10 1.49 o 2 2 0 1670.07 1515.10 47.09 o 3 2 0 2.67 3.35 0.75 o 4 2 0 1422.14 1376.26 39.94 o 5 2 0 571.09 639.39 17.52 o 6 2 0 504.66 495.03 14.91 o 7 2 0 0.24 1.86 2.61 o 8 2 0 891.74 922.77 26.84 o 9 2 0 223.88 216.50 9.32 o 10 2 0 870.16 920.42 34.30 o 11 2 0 2.46 3.35 3.73 o 12 2 0 898.96 948.69 42.87 o 13 2 0 11.37 1.49 4.84 o 14 2 0 10.67 1.49 5.22 o 1 3 0 819.43 802.02 37.68 o 2 3 0 81.85 81.23 3.35 o 3 3 0 72.29 55.15 2.61 o 4 3 0 54.08 48.44 2.24 o 5 3 0 580.68 532.72 16.03 o 6 3 0 0.95 4.84 1.86 o 7 3 0 1641.66 1610.91 48.13 o 8 3 0 117.90 108.06 7.08 o 9 3 0 96.31 102.84 5.59 o 10 3 0 9.79 6.71 3.73 o 11 3 0 560.22 557.19 21.99 o 12 3 0 244.73 239.23 11.92 o 13 3 0 58.45 61.11 7.08 o 14 3 0 48.09 52.54 6.33 o 0 4 0 1103.16 1021.05 76.10 o 1 4 0 44.73 37.63 4.10 o 2 4 0 1347.99 1270.49 57.83 o 3 4 0 1579.60 1699.08 55.60 o 4 4 0 278.88 237.77 6.71 o 5 4 0 552.53 546.84 14.91 o 6 4 0 871.39 841.13 20.51 o 7 4 0 58.72 55.52 3.35 o 8 4 0 1639.07 1698.99 47.00 o 9 4 0 855.53 911.82 49.95 o 10 4 0 974.69 1011.39 41.38 o 11 4 0 0.41 2.24 3.73 o 12 4 0 154.11 154.63 12.30 o 13 4 0 45.70 31.30 5.96 o 14 4 0 192.64 190.03 14.16 o 1 5 0 2102.90 2074.06 62.71 o 2 5 0 256.23 236.64 7.83 o 3 5 0 5397.60 5576.26 148.22 o 4 5 0 2.24 5.96 1.12 o 5 5 0 461.81 457.69 14.16 o 6 5 0 13.62 11.92 2.98 o 7 5 0 79.46 82.35 3.73 o 8 5 0 931.01 923.42 33.18 o 9 5 0 2424.41 2543.89 71.64 o 10 5 0 10.19 11.55 2.98 o 11 5 0 735.71 786.83 42.49 o 12 5 0 0.28 -5.22 5.22 o 13 5 0 195.38 165.44 16.02 o 0 6 0 1934.99 2038.86 60.45 o 1 6 0 94.68 89.80 4.47 o 2 6 0 2408.52 2463.17 63.83 o 3 6 0 6.61 4.84 1.12 o 4 6 0 1250.98 1342.48 38.04 o 5 6 0 7.63 11.18 3.35 o 6 6 0 79.79 79.36 5.22 o 7 6 0 3.03 8.20 2.61 o 8 6 0 8.50 10.43 1.86 o 9 6 0 65.23 64.83 8.57 o 10 6 0 548.09 557.92 29.82 o 11 6 0 3.40 0.00 8.57 o 12 6 0 64.00 51.42 12.67 o 1 7 0 1655.67 1785.17 42.15 o 2 7 0 2.26 3.35 1.86 o 3 7 0 756.48 789.14 24.23 o 4 7 0 62.74 68.56 5.22 o 5 7 0 86.11 91.29 5.59 o 6 7 0 0.33 -3.35 3.35 o 7 7 0 148.75 148.30 9.32 o 8 7 0 552.80 528.11 30.19 o 9 7 0 276.67 289.54 18.63 o 10 7 0 10.38 3.35 7.45 o 11 7 0 176.35 161.34 15.65 o 0 8 0 214.44 246.68 11.55 o 1 8 0 28.96 34.65 2.98 o 2 8 0 314.04 323.46 10.06 o 3 8 0 14.22 8.20 4.10 o 4 8 0 108.44 109.55 7.08 o 5 8 0 11.90 8.57 4.84 o 6 8 0 377.32 386.07 24.22 o 7 8 0 0.22 1.12 4.47 o 8 8 0 793.02 803.24 38.02 o 9 8 0 6.49 2.61 10.80 o 10 8 0 205.64 202.33 24.97 o 1 9 0 285.45 277.99 15.28 o 2 9 0 9.50 6.71 4.47 o 3 9 0 244.99 242.96 11.18 o 4 9 0 56.94 54.03 5.96 o 5 9 0 197.56 185.19 9.69 o 6 9 0 121.73 118.12 9.69 o 7 9 0 437.37 417.75 33.17 o 8 9 0 2.75 -2.61 13.04 o 0 10 0 901.64 951.26 53.68 o 1 10 0 88.66 89.05 8.20 o 2 10 0 162.77 156.12 9.69 o 3 10 0 0.46 0.75 5.59 o 4 10 0 86.95 77.13 16.39 o 5 10 0 99.30 81.60 9.31 o 6 10 0 163.83 164.32 19.38 o -15 0 1 512.70 545.59 54.41 o -13 0 1 60.95 69.30 5.22 o -11 0 1 6.32 7.08 3.35 o -9 0 1 599.88 605.35 26.47 o -7 0 1 1724.60 1522.66 45.16 o -5 0 1 134.44 121.86 4.84 o -3 0 1 14084.01 13810.44 687.00 o 1 0 1 5179.03 5029.01 267.72 o 3 0 1 2765.24 2844.86 92.86 o 5 0 1 7442.09 7576.29 226.98 o 7 0 1 2256.17 2295.10 104.90 o 9 0 1 966.03 923.13 42.88 o 11 0 1 294.43 339.11 14.91 o 13 0 1 375.81 340.61 21.99 o -15 1 1 62.03 48.06 10.43 o -14 1 1 267.75 257.12 15.65 o -13 1 1 75.09 71.54 5.96 o -12 1 1 915.52 918.52 29.08 o -11 1 1 28.04 34.28 4.10 o -10 1 1 255.44 263.83 10.81 o -9 1 1 69.29 57.75 4.10 o -8 1 1 525.46 525.57 15.28 o -7 1 1 4.06 4.47 1.12 o -6 1 1 3228.65 3273.84 105.81 o -5 1 1 6104.99 6464.02 195.65 o -4 1 1 3462.17 3444.45 83.17 o -3 1 1 4368.87 4245.49 136.45 o -2 1 1 8029.75 7801.94 270.67 o -1 1 1 712.48 719.42 22.04 o 1 1 1 540.82 472.05 16.42 o 2 1 1 60.79 77.88 2.61 o 3 1 1 1336.23 1349.51 38.83 o 4 1 1 927.43 860.62 22.76 o 5 1 1 6141.03 6384.34 164.32 o 6 1 1 1400.78 1267.38 26.86 o 7 1 1 6.19 6.71 1.12 o 8 1 1 81.86 84.95 3.73 o 9 1 1 43.04 45.46 4.10 o 10 1 1 1274.73 1319.25 35.42 o 11 1 1 35.50 33.91 3.73 o 12 1 1 995.15 1031.86 36.16 o 13 1 1 25.03 28.32 4.84 o 14 1 1 142.16 124.08 10.06 o -15 2 1 338.15 346.56 23.48 o -14 2 1 56.26 58.12 7.08 o -13 2 1 773.00 818.15 35.78 o -12 2 1 2.95 2.98 4.47 o -11 2 1 1442.71 1433.09 55.94 o -10 2 1 26.56 29.06 3.73 o -9 2 1 693.86 701.92 20.88 o -8 2 1 2.52 4.10 1.86 o -7 2 1 1008.63 1034.10 31.70 o -6 2 1 344.36 336.19 10.81 o -5 2 1 1969.03 1935.17 53.03 o -4 2 1 1238.41 1219.66 31.35 o -3 2 1 1773.14 1735.99 39.98 o -2 2 1 43.73 42.48 1.86 o -1 2 1 4173.68 4205.13 133.81 o 0 2 1 3826.85 3752.07 144.61 o 1 2 1 4.73 7.45 1.86 o 2 2 1 631.30 631.07 18.28 o 3 2 1 895.58 841.61 24.62 o 4 2 1 16.04 12.30 1.49 o 5 2 1 4782.07 4730.56 117.20 o 6 2 1 0.04 1.12 1.49 o 7 2 1 839.29 803.46 24.98 o 8 2 1 19.37 19.37 2.98 o 9 2 1 1111.69 1104.78 33.18 o 10 2 1 6.66 0.37 3.73 o 11 2 1 850.47 852.88 28.33 o 12 2 1 43.73 46.57 5.22 o 13 2 1 284.23 306.31 16.02 o 14 2 1 431.09 447.19 30.19 o -14 3 1 229.64 211.28 13.79 o -13 3 1 2.26 -4.84 4.84 o -12 3 1 627.88 674.98 25.72 o -11 3 1 5.37 5.22 4.47 o -10 3 1 1219.76 1254.70 36.54 o -9 3 1 184.39 172.90 7.08 o -8 3 1 3164.54 3212.16 75.44 o -7 3 1 121.52 111.04 5.22 o -6 3 1 582.72 553.58 18.64 o -5 3 1 4.25 4.10 1.12 o -4 3 1 1097.13 1044.17 32.83 o -3 3 1 292.62 295.20 7.83 o -2 3 1 923.55 872.96 22.01 o -1 3 1 580.94 604.47 17.53 o 0 3 1 845.66 769.97 22.01 o 1 3 1 10.10 3.73 2.24 o 2 3 1 3648.85 3564.12 128.40 o 3 3 1 409.22 447.31 14.16 o 4 3 1 1882.01 1903.15 51.89 o 5 3 1 98.23 96.13 4.10 o 6 3 1 1805.75 1798.94 44.40 o 7 3 1 0.26 1.86 2.24 o 8 3 1 2981.60 3083.91 91.47 o 9 3 1 106.02 109.17 5.96 o 10 3 1 10.70 12.30 3.73 o 11 3 1 12.38 13.41 4.47 o 12 3 1 2.64 -0.37 4.84 o 13 3 1 27.53 26.83 5.59 o 14 3 1 6.97 7.45 8.20 o -14 4 1 849.64 905.74 54.79 o -13 4 1 518.66 534.05 26.83 o -12 4 1 137.86 144.20 11.55 o -11 4 1 715.13 714.90 24.60 o -10 4 1 25.32 23.10 3.73 o -9 4 1 367.10 360.74 12.67 o -8 4 1 330.34 331.67 8.94 o -7 4 1 857.32 842.21 22.00 o -6 4 1 509.84 543.45 17.52 o -5 4 1 2099.81 2050.40 64.20 o -4 4 1 1280.68 1404.50 39.92 o -3 4 1 466.15 414.51 11.56 o 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6.33 o 7 8 1 304.76 350.28 16.77 o 8 8 1 65.47 54.03 5.96 o 9 8 1 125.56 141.22 20.49 o -8 9 1 261.86 263.08 26.83 o -7 9 1 0.52 -5.59 5.59 o -6 9 1 69.23 72.66 10.43 o -5 9 1 134.52 125.94 9.32 o -4 9 1 233.25 244.82 11.92 o -3 9 1 9.69 17.14 11.18 o -2 9 1 259.50 258.98 8.94 o -1 9 1 86.10 77.87 4.84 o 0 9 1 97.73 86.07 4.84 o 1 9 1 27.36 34.65 11.18 o 2 9 1 247.00 255.63 12.30 o 3 9 1 4.26 5.22 4.47 o 4 9 1 765.21 824.48 39.88 o 5 9 1 57.03 51.42 8.57 o 6 9 1 234.96 222.46 17.89 o 7 9 1 13.00 2.24 11.55 o 8 9 1 23.21 29.06 13.79 o -6 10 1 75.99 58.87 8.20 o -5 10 1 18.50 27.94 8.57 o -4 10 1 91.31 70.42 9.31 o -3 10 1 207.68 209.41 16.02 o -2 10 1 10.54 6.71 5.22 o -1 10 1 144.25 149.04 8.20 o 0 10 1 30.79 26.08 5.59 o 1 10 1 81.55 77.13 8.20 o 2 10 1 0.29 -1.86 5.22 o 3 10 1 48.98 36.89 11.18 o 4 10 1 0.01 -7.82 7.82 o 5 10 1 287.97 271.65 19.75 o -14 0 2 12.93 12.67 11.55 o -12 0 2 80.64 77.87 5.59 o -10 0 2 744.07 750.77 26.47 o -8 0 2 153.51 120.73 5.22 o -6 0 2 13799.38 14014.06 559.05 o -4 0 2 795.29 746.19 27.61 o -2 0 2 6594.75 6191.71 408.12 o 2 0 2 608.86 646.42 19.77 o 4 0 2 1403.32 1316.00 45.91 o 6 0 2 2978.81 3088.86 88.17 o 8 0 2 1721.28 1653.34 54.46 o 10 0 2 1397.21 1417.01 60.78 o 12 0 2 303.66 313.02 19.38 o 14 0 2 550.12 613.80 63.36 o -15 1 2 285.58 280.22 17.14 o -14 1 2 406.68 417.38 18.63 o -13 1 2 83.03 89.42 8.20 o -12 1 2 150.92 110.29 6.71 o -11 1 2 221.47 245.57 9.32 o -10 1 2 27.85 23.47 1.86 o -9 1 2 295.25 288.82 6.71 o -8 1 2 29.64 32.42 2.24 o -7 1 2 1414.03 1324.11 36.94 o -6 1 2 821.10 816.34 24.99 o -5 1 2 2595.35 2546.04 87.11 o -4 1 2 16523.71 16632.76 479.14 o -3 1 2 4198.40 3980.47 95.43 o -2 1 2 540.06 545.81 14.55 o -1 1 2 691.84 741.72 19.41 o 0 1 2 3562.83 3438.59 121.07 o 1 1 2 647.68 611.89 21.64 o 2 1 2 367.83 346.72 10.07 o 3 1 2 1049.42 1042.92 33.58 o 4 1 2 507.63 543.93 14.91 o 5 1 2 6172.67 6300.67 150.35 o 6 1 2 1.32 0.75 1.12 o 7 1 2 1492.22 1498.44 49.61 o 8 1 2 85.02 80.48 3.35 o 9 1 2 1524.64 1545.15 51.84 o 10 1 2 0.97 0.37 3.35 o 11 1 2 1178.11 1259.41 41.01 o 12 1 2 4.05 6.71 3.73 o 13 1 2 157.90 162.46 14.16 o 14 1 2 10.00 3.35 7.82 o -15 2 2 59.51 44.71 7.08 o -14 2 2 509.22 515.41 31.30 o -13 2 2 41.65 24.59 6.71 o -12 2 2 502.29 518.78 20.13 o -11 2 2 11.70 6.71 3.73 o -10 2 2 721.36 730.24 24.23 o -9 2 2 14.85 19.00 2.24 o -8 2 2 2535.18 2546.65 73.55 o -7 2 2 129.03 145.32 4.47 o -6 2 2 1842.66 1791.07 40.69 o -5 2 2 870.26 999.56 25.36 o -4 2 2 530.58 439.97 9.32 o -3 2 2 732.21 704.26 15.67 o -2 2 2 109.56 107.70 2.98 o -1 2 2 11623.23 11508.15 380.72 o 0 2 2 2655.22 2676.26 84.24 o 1 2 2 1073.95 1038.38 34.71 o 2 2 2 4355.39 4210.54 140.23 o 3 2 2 1151.70 1215.26 42.54 o 4 2 2 2601.41 2755.21 69.87 o 5 2 2 18.95 15.65 1.86 o 6 2 2 1338.96 1305.52 38.42 o 7 2 2 1111.36 1102.66 25.73 o 8 2 2 636.83 623.23 16.40 o 9 2 2 339.27 336.14 12.30 o 10 2 2 182.05 206.81 8.94 o 11 2 2 178.94 172.15 8.94 o 12 2 2 287.61 291.78 16.40 o 13 2 2 38.20 42.10 5.96 o -15 3 2 148.94 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