#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220313.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_2220313_Fobs loop_ _publ_author_name 'Ou, Guang-Chuan' 'Zhang, Min' 'Yuan, Xian-You' 'Dai, Yong-Qiang' _publ_section_title ; (Benzoato-\k^2^O,O')(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^N,N',N'',N''')nickel(II) perchlorate benzoic acid solvate ; _journal_coeditor_code PV2117 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1588 _journal_volume 64 _journal_year 2008 _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 95.512 _cell_angle_gamma 90.000 _cell_length_a 8.8035 _cell_length_b 18.1380 _cell_length_c 20.9665 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.7801 _[local]_cod_data_source_file pv2117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L706218m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 282.20 _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+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 1 0 0 4477.85 -0.24 4.29 o 2 0 0 11465.22 235.02 18.53 o 3 0 0 1039.19 1068.43 42.79 o 4 0 0 535.32 364.18 29.35 o 5 0 0 128.20 130.99 27.60 o 6 0 0 7885.50 7864.67 212.19 o 7 0 0 6469.32 6363.03 186.90 o 8 0 0 6308.05 6041.09 186.74 o 9 0 0 164.95 261.66 57.34 o 1 1 0 21223.96 21172.48 306.58 o 2 1 0 9585.46 10037.20 162.44 o 3 1 0 68.29 25.29 20.52 o 4 1 0 3782.57 3945.13 79.51 o 5 1 0 3944.54 3874.64 83.29 o 6 1 0 4217.77 4115.08 91.84 o 7 1 0 2812.70 2671.30 73.80 o 8 1 0 1111.49 1124.32 51.17 o 9 1 0 1318.23 1406.92 59.58 o 10 1 0 98.10 101.56 59.01 o 11 1 0 75.29 -65.77 65.77 o 0 2 0 79634.98 76113.95 3445.88 o 1 2 0 307.13 306.29 7.54 o 2 2 0 35669.65 37922.95 464.86 o 3 2 0 1494.04 1460.81 51.62 o 4 2 0 1444.05 1474.81 45.81 o 5 2 0 14.92 8.06 13.64 o 6 2 0 1961.21 1881.13 55.47 o 7 2 0 5719.85 5624.69 120.75 o 8 2 0 214.30 236.11 34.41 o 9 2 0 99.13 104.38 35.30 o 10 2 0 757.32 783.29 59.08 o 11 2 0 323.19 531.91 88.68 o 1 3 0 2080.95 2159.09 28.88 o 2 3 0 8557.23 9088.65 118.56 o 3 3 0 1788.35 1854.85 31.63 o 4 3 0 70.31 48.96 11.73 o 5 3 0 6904.47 6637.51 104.31 o 6 3 0 2447.86 2428.37 53.66 o 7 3 0 384.13 456.95 31.24 o 8 3 0 183.07 166.92 34.02 o 9 3 0 1135.43 1169.82 62.75 o 10 3 0 1.14 -35.57 35.57 o 11 3 0 8.93 -0.70 45.23 o 0 4 0 210.61 241.84 19.76 o 1 4 0 866.20 875.32 16.24 o 2 4 0 713.71 825.36 22.74 o 3 4 0 3101.61 3112.69 45.59 o 4 4 0 3667.48 3558.31 61.51 o 5 4 0 66.08 52.57 14.85 o 6 4 0 2669.01 2496.43 53.97 o 7 4 0 1952.00 1899.91 50.57 o 8 4 0 870.55 883.63 49.63 o 9 4 0 2.89 -2.36 46.01 o 10 4 0 356.05 361.99 50.50 o 11 4 0 186.88 188.04 52.58 o 1 5 0 52.16 23.04 5.88 o 2 5 0 6401.30 6412.43 78.45 o 3 5 0 88.73 95.84 9.63 o 4 5 0 942.27 982.89 24.43 o 5 5 0 6005.49 6091.71 108.87 o 6 5 0 1873.94 1828.95 53.01 o 7 5 0 467.60 416.83 40.21 o 8 5 0 883.34 912.27 50.70 o 9 5 0 1028.02 1064.79 58.03 o 10 5 0 31.93 48.14 42.91 o 0 6 0 78.64 71.43 10.97 o 1 6 0 117.80 86.19 8.33 o 2 6 0 457.84 453.69 13.64 o 3 6 0 265.61 234.97 18.93 o 4 6 0 413.71 406.26 16.53 o 5 6 0 321.24 324.80 21.37 o 6 6 0 521.05 517.43 37.29 o 7 6 0 50.86 37.81 27.11 o 8 6 0 317.45 330.76 42.45 o 9 6 0 1.43 -16.75 34.35 o 10 6 0 41.52 134.12 42.73 o 1 7 0 148.98 115.21 9.73 o 2 7 0 2105.92 2370.43 37.52 o 3 7 0 21.61 33.49 9.10 o 4 7 0 56.81 41.53 14.40 o 5 7 0 130.71 130.58 17.73 o 6 7 0 439.69 423.14 40.20 o 7 7 0 210.22 220.08 34.68 o 8 7 0 2024.76 1801.54 69.87 o 9 7 0 129.46 110.35 38.09 o 10 7 0 32.76 63.51 42.86 o 0 8 0 1999.71 2387.66 53.73 o 1 8 0 4937.82 5208.82 68.78 o 2 8 0 896.02 926.74 22.07 o 3 8 0 21.11 24.85 9.37 o 4 8 0 335.86 416.03 17.33 o 5 8 0 1971.62 2094.18 54.31 o 6 8 0 1107.28 1057.51 51.67 o 7 8 0 69.33 1.67 27.97 o 8 8 0 851.03 835.17 50.61 o 9 8 0 786.67 827.38 83.51 o 10 8 0 686.87 878.26 182.92 o 1 9 0 4899.76 5288.92 71.35 o 2 9 0 3607.14 3800.95 55.79 o 3 9 0 113.54 74.66 18.72 o 4 9 0 1686.33 1564.81 43.99 o 5 9 0 13.08 -2.53 19.25 o 6 9 0 237.92 159.52 27.27 o 7 9 0 42.97 57.50 37.54 o 8 9 0 719.00 705.02 51.04 o 9 9 0 182.86 148.72 43.28 o 10 9 0 0.48 -16.40 45.23 o 0 10 0 1780.47 1906.86 51.18 o 1 10 0 1756.22 1853.40 35.51 o 2 10 0 778.06 833.91 28.93 o 3 10 0 4.25 1.46 15.59 o 4 10 0 32.34 15.81 22.07 o 5 10 0 425.48 419.58 32.13 o 6 10 0 2385.82 2241.93 62.76 o 7 10 0 15.51 0.40 38.02 o 8 10 0 0.15 26.89 33.31 o 9 10 0 21.36 -19.22 37.18 o 10 10 0 4.66 -5.03 44.00 o 1 11 0 3836.10 4309.02 64.37 o 2 11 0 834.25 776.40 23.86 o 3 11 0 937.25 967.80 35.35 o 4 11 0 2585.33 2450.88 58.91 o 5 11 0 72.97 20.55 22.96 o 6 11 0 61.99 55.42 26.51 o 7 11 0 849.20 869.68 68.00 o 8 11 0 98.80 51.45 36.52 o 9 11 0 137.86 74.54 42.40 o 0 12 0 198.31 160.27 23.51 o 1 12 0 2.00 -3.74 12.66 o 2 12 0 98.19 65.83 18.10 o 3 12 0 57.71 50.87 19.90 o 4 12 0 137.86 72.37 21.22 o 5 12 0 22.19 28.79 22.33 o 6 12 0 220.40 150.58 30.81 o 7 12 0 378.59 413.57 113.41 o 8 12 0 12.26 29.80 38.32 o 9 12 0 83.44 49.33 41.93 o 1 13 0 168.48 117.03 32.46 o 2 13 0 1781.44 1880.10 49.45 o 3 13 0 80.63 57.55 20.82 o 4 13 0 1472.60 1470.39 48.39 o 5 13 0 766.35 732.74 37.39 o 6 13 0 582.03 524.03 41.77 o 7 13 0 19.69 40.60 38.89 o 8 13 0 36.88 13.20 41.87 o 9 13 0 206.90 243.01 53.29 o 0 14 0 223.38 212.62 28.22 o 1 14 0 96.56 70.57 20.21 o 2 14 0 137.49 126.12 43.82 o 3 14 0 77.16 79.13 31.42 o 4 14 0 100.44 122.35 26.21 o 5 14 0 489.48 538.44 41.04 o 6 14 0 18.21 35.51 30.88 o 7 14 0 199.44 150.40 42.87 o 8 14 0 146.05 106.63 44.10 o 1 15 0 10.05 -13.52 19.11 o 2 15 0 1995.51 1996.90 54.95 o 3 15 0 724.72 704.36 36.12 o 4 15 0 1791.03 1677.66 54.26 o 5 15 0 57.95 33.92 28.60 o 6 15 0 159.45 120.27 33.51 o 7 15 0 29.57 -12.32 39.68 o 8 15 0 88.54 98.12 44.66 o 0 16 0 3.40 12.96 32.85 o 1 16 0 1271.64 1281.06 45.11 o 2 16 0 523.41 556.94 42.00 o 3 16 0 895.38 872.08 41.64 o 4 16 0 119.85 93.02 60.39 o 5 16 0 211.00 98.07 41.63 o 6 16 0 151.60 119.06 35.25 o 7 16 0 758.70 740.52 62.71 o 8 16 0 355.31 408.53 86.21 o 1 17 0 128.44 77.18 31.33 o 2 17 0 74.00 45.41 35.47 o 3 17 0 390.91 382.39 37.63 o 4 17 0 1075.86 1058.77 47.26 o 5 17 0 1120.57 1160.65 53.02 o 6 17 0 417.71 537.97 79.32 o 7 17 0 124.05 80.22 40.54 o 0 18 0 131.57 74.92 46.61 o 1 18 0 971.63 965.23 51.42 o 2 18 0 85.91 45.45 32.55 o 3 18 0 263.48 292.36 38.77 o 4 18 0 8.33 0.12 49.33 o 5 18 0 0.18 -22.17 34.03 o 6 18 0 405.33 494.36 50.78 o 7 18 0 49.20 60.45 43.23 o 1 19 0 1716.03 1742.67 70.84 o 2 19 0 6.09 7.91 39.89 o 3 19 0 85.35 74.26 33.84 o 4 19 0 206.28 205.68 38.53 o 5 19 0 174.53 194.61 41.49 o 6 19 0 897.48 1046.13 71.06 o 0 20 0 643.29 741.40 85.10 o 1 20 0 1030.41 1008.35 58.33 o 2 20 0 112.70 102.08 41.55 o 3 20 0 533.74 454.91 54.61 o 4 20 0 235.85 218.78 41.28 o 5 20 0 137.01 99.02 42.80 o 1 21 0 532.10 587.56 91.02 o 2 21 0 30.56 66.35 41.67 o 3 21 0 431.69 519.27 132.74 o 4 21 0 531.02 554.07 61.83 o 0 22 0 176.60 139.90 65.38 o 1 22 0 484.02 442.83 56.67 o 2 22 0 4.48 -44.12 44.12 o 3 22 0 180.15 103.59 51.92 o 1 23 0 223.64 239.16 56.58 o -11 1 1 4.34 -40.40 68.16 o -10 1 1 0.14 -53.92 53.92 o -9 1 1 10.16 -1.11 42.71 o -8 1 1 99.37 118.48 37.78 o -7 1 1 244.18 305.03 32.28 o -6 1 1 60.97 44.64 19.75 o -5 1 1 1081.54 1135.95 39.84 o -4 1 1 15.44 8.46 12.08 o -3 1 1 2454.16 2791.97 60.36 o -2 1 1 11708.38 12368.78 420.49 o -1 1 1 5276.49 5610.70 253.15 o 0 1 1 303.75 88.84 28.47 o 1 1 1 3436.71 3744.57 40.28 o 2 1 1 1397.78 1478.82 33.12 o 3 1 1 25.19 1.13 9.50 o 4 1 1 21.97 3.56 11.44 o 5 1 1 916.26 920.24 35.22 o 6 1 1 612.41 635.47 34.17 o 7 1 1 942.70 861.89 45.37 o 8 1 1 406.27 478.04 42.42 o 9 1 1 262.04 345.98 40.24 o 10 1 1 34.65 29.35 51.93 o 11 1 1 89.01 118.90 74.20 o -11 2 1 2.88 -60.52 71.66 o -10 2 1 1047.67 1022.54 60.20 o -9 2 1 19.85 23.14 33.96 o -8 2 1 92.74 106.31 34.40 o -7 2 1 517.35 545.72 36.91 o -6 2 1 365.39 394.82 31.74 o -5 2 1 3.96 -7.60 18.93 o -4 2 1 289.44 205.06 42.43 o -3 2 1 1623.82 1876.59 35.70 o -2 2 1 7172.48 7270.48 106.55 o -1 2 1 4630.76 5214.42 131.03 o 0 2 1 7045.69 7843.58 87.71 o 1 2 1 2246.85 2616.96 30.31 o 2 2 1 17007.16 18376.67 234.97 o 3 2 1 252.85 168.04 15.21 o 4 2 1 338.36 244.00 46.88 o 5 2 1 221.92 251.72 40.96 o 6 2 1 1283.56 1279.50 44.99 o 7 2 1 3.86 43.13 23.17 o 8 2 1 150.21 159.82 30.76 o 9 2 1 147.47 141.65 51.78 o 10 2 1 32.77 93.04 41.46 o 11 2 1 271.08 354.55 80.88 o -11 3 1 4.54 -3.74 67.92 o -10 3 1 236.99 223.69 47.34 o -9 3 1 21.84 -23.10 36.54 o -8 3 1 70.89 52.71 30.62 o -7 3 1 501.66 524.63 29.55 o -6 3 1 1118.84 1005.10 33.51 o -5 3 1 1.74 1.29 12.55 o -4 3 1 281.30 284.28 23.95 o -3 3 1 1394.83 1621.88 28.43 o -2 3 1 172.73 189.20 8.72 o -1 3 1 327.02 309.33 13.66 o 0 3 1 4679.78 4985.50 51.78 o 1 3 1 42471.90 44755.86 488.98 o 2 3 1 266.49 278.53 14.37 o 3 3 1 65.04 64.99 14.20 o 4 3 1 1121.28 1148.67 42.11 o 5 3 1 1479.77 1439.97 52.45 o 6 3 1 1267.63 1272.26 45.62 o 7 3 1 562.58 542.02 73.25 o 8 3 1 842.65 743.62 35.46 o 9 3 1 10.25 -8.50 32.12 o 10 3 1 69.40 40.58 105.38 o 11 3 1 39.45 -32.82 58.81 o -11 4 1 56.84 63.90 47.72 o -10 4 1 562.27 574.02 57.73 o -9 4 1 18.15 2.99 32.64 o -8 4 1 384.02 380.77 41.70 o -7 4 1 456.04 493.83 29.32 o -6 4 1 51.61 30.81 20.39 o -5 4 1 3243.45 3183.97 59.95 o -4 4 1 622.46 547.94 20.39 o -3 4 1 1964.64 2013.03 32.86 o -2 4 1 4158.13 4153.01 46.46 o -1 4 1 3053.04 3218.00 49.11 o 0 4 1 4.63 -2.10 3.92 o 1 4 1 3653.58 3812.74 48.34 o 2 4 1 124.06 172.37 9.45 o 3 4 1 94.60 59.01 14.36 o 4 4 1 1048.56 1042.15 28.59 o 5 4 1 919.10 967.25 29.86 o 6 4 1 1524.85 1520.34 41.45 o 7 4 1 323.09 324.40 33.35 o 8 4 1 320.66 340.58 40.50 o 9 4 1 172.97 171.80 38.88 o 10 4 1 63.39 32.35 40.26 o 11 4 1 503.02 591.57 97.07 o -11 5 1 62.31 -4.37 65.38 o -10 5 1 217.58 279.70 48.47 o -9 5 1 253.83 237.65 43.19 o -8 5 1 769.75 649.75 43.66 o -7 5 1 112.35 104.66 38.57 o -6 5 1 2067.42 2037.83 48.54 o -5 5 1 4785.54 4766.24 79.99 o -4 5 1 114.88 111.41 21.85 o -3 5 1 5.32 2.53 6.42 o -2 5 1 2707.12 2744.89 38.61 o -1 5 1 6798.21 6937.25 72.74 o 0 5 1 371.33 441.18 12.54 o 1 5 1 8866.00 9244.16 94.93 o 2 5 1 3788.37 3755.03 50.93 o 3 5 1 269.32 227.88 14.01 o 4 5 1 284.41 247.52 15.52 o 5 5 1 715.97 774.59 31.80 o 6 5 1 7597.52 7510.83 119.20 o 7 5 1 13.31 3.61 23.68 o 8 5 1 514.00 529.90 47.80 o 9 5 1 209.69 284.81 44.06 o 10 5 1 114.39 172.58 43.08 o -10 6 1 329.82 409.12 54.52 o -9 6 1 46.34 72.96 34.04 o -8 6 1 1498.99 1466.28 62.17 o -7 6 1 517.18 566.87 48.31 o -6 6 1 2569.99 2631.45 76.35 o -5 6 1 2728.18 2774.26 54.29 o -4 6 1 2890.44 3201.31 49.65 o -3 6 1 5173.07 5323.99 60.49 o -2 6 1 1150.16 1292.12 27.00 o -1 6 1 1216.14 1239.92 22.45 o 0 6 1 5669.04 5845.01 71.72 o 1 6 1 850.24 709.21 13.53 o 2 6 1 4.60 5.35 6.70 o 3 6 1 448.95 390.99 15.05 o 4 6 1 8034.41 8006.27 103.50 o 5 6 1 731.62 709.20 26.14 o 6 6 1 340.95 369.67 28.08 o 7 6 1 185.03 114.99 29.79 o 8 6 1 763.81 731.54 48.16 o 9 6 1 10.97 0.93 36.10 o 10 6 1 86.67 49.28 43.45 o -10 7 1 621.08 809.42 67.79 o -9 7 1 12.48 2.86 35.16 o -8 7 1 867.73 783.68 49.84 o -7 7 1 412.74 388.18 43.81 o -6 7 1 1030.97 1040.33 49.45 o -5 7 1 1960.21 2060.33 52.02 o -4 7 1 907.08 910.48 18.13 o -3 7 1 3302.46 3120.12 46.42 o -2 7 1 8.33 10.71 7.04 o -1 7 1 7479.70 7900.50 95.42 o 0 7 1 4650.15 5301.72 67.74 o 1 7 1 978.78 1004.14 21.72 o 2 7 1 4186.77 4460.12 60.88 o 3 7 1 78.55 83.17 15.45 o 4 7 1 801.09 800.18 23.15 o 5 7 1 413.13 399.50 20.82 o 6 7 1 5445.78 5379.88 120.82 o 7 7 1 2.98 -9.84 26.67 o 8 7 1 30.52 51.30 34.19 o 9 7 1 392.01 427.07 51.82 o 10 7 1 705.46 845.46 69.23 o -10 8 1 125.67 143.43 45.90 o -9 8 1 353.33 397.77 50.26 o -8 8 1 1111.61 1072.25 56.11 o -7 8 1 11.20 12.10 29.54 o -6 8 1 2317.25 2390.46 75.32 o -5 8 1 987.67 980.24 36.81 o -4 8 1 1701.01 1469.99 41.45 o -3 8 1 2289.95 2079.81 38.50 o -2 8 1 336.59 403.86 15.03 o -1 8 1 6021.66 6301.39 80.08 o 0 8 1 319.11 468.16 15.87 o 1 8 1 8674.93 9160.05 110.85 o 2 8 1 4910.15 5559.84 74.17 o 3 8 1 86.16 80.66 16.12 o 4 8 1 8042.72 8197.71 106.94 o 5 8 1 455.83 451.31 31.02 o 6 8 1 906.45 980.07 64.66 o 7 8 1 87.18 45.35 32.25 o 8 8 1 1328.90 1314.33 60.63 o 9 8 1 208.01 178.50 44.17 o 10 8 1 7.38 33.77 44.48 o -10 9 1 654.42 765.11 68.79 o -9 9 1 0.10 19.34 38.53 o -8 9 1 575.97 612.83 58.02 o -7 9 1 1957.82 1904.42 99.77 o -6 9 1 653.89 672.36 37.51 o -5 9 1 1025.42 1068.82 39.69 o -4 9 1 995.31 993.53 39.91 o -3 9 1 3676.03 3668.84 54.77 o -2 9 1 118.38 98.55 11.56 o -1 9 1 9704.71 10439.49 125.44 o 0 9 1 4830.07 4844.21 66.34 o 1 9 1 151.23 144.96 12.77 o 2 9 1 1455.57 1438.54 32.62 o 3 9 1 1863.84 1739.57 34.47 o 4 9 1 467.80 443.78 30.61 o 5 9 1 52.65 57.39 21.91 o 6 9 1 2182.34 2168.51 72.52 o 7 9 1 1060.68 964.11 50.65 o 8 9 1 93.93 91.05 36.82 o 9 9 1 1452.69 1504.63 99.26 o 10 9 1 196.21 288.25 52.05 o -10 10 1 47.72 43.51 44.68 o -9 10 1 987.32 907.04 59.71 o -8 10 1 492.69 611.56 54.70 o -7 10 1 65.94 50.19 36.86 o -6 10 1 666.32 653.53 52.60 o -5 10 1 91.96 60.18 22.07 o -4 10 1 788.08 801.63 33.19 o -3 10 1 3262.64 3222.57 87.90 o -2 10 1 5808.79 5989.04 80.70 o -1 10 1 775.08 634.51 20.58 o 0 10 1 7996.44 8564.53 107.70 o 1 10 1 5012.80 4708.41 67.07 o 2 10 1 3453.87 3519.43 55.08 o 3 10 1 92.89 81.78 13.43 o 4 10 1 2155.79 2100.28 90.69 o 5 10 1 2525.59 2424.38 62.27 o 6 10 1 596.84 626.66 59.04 o 7 10 1 1201.85 1049.31 53.65 o 8 10 1 923.07 883.69 84.38 o 9 10 1 46.02 -1.14 45.13 o 10 10 1 535.38 539.26 73.25 o -9 11 1 139.57 42.82 43.83 o -8 11 1 450.82 487.13 69.27 o -7 11 1 3882.27 3769.62 107.62 o -6 11 1 347.19 362.56 36.26 o -5 11 1 43.51 39.56 22.13 o 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