#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180989 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/69/2206966.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_2206966_Fobs loop_ _publ_author_name 'Li, Xiao-Zeng' 'He, Jun-Hong' 'Zhang, Wen-Qin' 'Liu, Bao-Lin' _publ_section_title ; A new heterotrinuclear macrocyclic complex: bis(\m-diethyl 5,6,7,8,15,16-hexahydro-6,7-dioxo-5,8,14,17-tetraazadibenzo[a,g]cyclotetradecine-13,18-dicarboxylato)-1\k^4^N:2\k^2^O^6^,O^7^;2\kO^6^,O^7^:3\k^4^N-dimethanoldinickel(II)zinc(II) bis(perchlorate) ; _journal_coeditor_code HG6213 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2018 _journal_page_last m2020 _journal_volume 61 _journal_year 2005 _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 99.308 _cell_angle_gamma 90.000 _cell_length_a 10.4582 _cell_length_b 12.8031 _cell_length_c 21.1609 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file hg6213Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50312D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.78 _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 2 0 0 12641.77 12760.32 376.12 o 3 0 0 15278.82 16402.96 483.63 o 4 0 0 2190.95 2866.70 88.33 o 5 0 0 1458.83 1839.40 59.80 o 6 0 0 462.05 494.97 23.89 o 7 0 0 1297.81 1338.21 47.83 o 8 0 0 1837.85 1975.62 68.34 o 9 0 0 3279.00 3446.92 112.28 o 10 0 0 1193.45 1192.40 51.43 o 1 1 0 2750.10 2781.10 48.47 o 2 1 0 215.64 250.43 6.19 o 3 1 0 1487.22 1638.41 36.35 o 4 1 0 8.44 29.08 4.79 o 5 1 0 657.27 812.51 21.65 o 6 1 0 184.00 184.00 10.32 o 7 1 0 1521.67 1498.80 37.49 o 8 1 0 741.72 751.09 25.22 o 9 1 0 1711.42 1703.13 44.44 o 10 1 0 0.63 -14.20 14.18 o 11 1 0 0.96 3.49 15.88 o 0 2 0 828.32 755.71 16.75 o 1 2 0 341.85 391.08 8.31 o 2 2 0 14615.54 15154.43 259.67 o 3 2 0 722.22 881.69 14.96 o 4 2 0 7215.61 6996.98 121.53 o 5 2 0 461.47 430.87 12.35 o 6 2 0 2620.03 2779.94 51.49 o 7 2 0 184.29 214.46 10.21 o 8 2 0 26.47 41.71 9.05 o 9 2 0 39.26 42.40 10.27 o 10 2 0 310.27 320.78 21.45 o 11 2 0 263.66 237.84 64.04 o 12 2 0 184.52 193.17 31.15 o 1 3 0 6775.64 6773.62 89.58 o 2 3 0 4126.31 4573.68 79.75 o 3 3 0 1549.51 1539.94 28.85 o 4 3 0 6.52 9.11 4.53 o 5 3 0 1113.71 1334.20 26.78 o 6 3 0 465.23 464.26 13.39 o 7 3 0 977.59 1006.85 23.45 o 8 3 0 214.10 252.79 14.58 o 9 3 0 28.22 6.37 8.87 o 10 3 0 82.06 62.71 12.94 o 11 3 0 7.14 2.71 16.50 o 12 3 0 122.82 163.25 31.73 o 0 4 0 211.51 172.51 6.80 o 1 4 0 132.86 122.76 5.81 o 2 4 0 4855.72 4987.88 75.06 o 3 4 0 9869.59 9769.75 207.07 o 4 4 0 17322.89 17382.81 298.62 o 5 4 0 11895.50 11601.51 200.96 o 6 4 0 9081.68 8990.28 157.15 o 7 4 0 2089.77 2010.15 40.06 o 8 4 0 258.19 223.27 11.20 o 9 4 0 45.46 15.44 11.60 o 10 4 0 39.74 27.53 15.59 o 11 4 0 140.07 135.54 20.60 o 1 5 0 62.89 41.42 3.43 o 2 5 0 273.74 192.98 5.27 o 3 5 0 1682.58 1648.48 27.34 o 4 5 0 457.79 395.68 8.46 o 5 5 0 94.80 97.54 7.00 o 6 5 0 94.59 72.43 7.37 o 7 5 0 2087.72 2026.58 35.12 o 8 5 0 264.23 283.84 12.05 o 9 5 0 480.05 534.65 22.00 o 10 5 0 324.07 283.56 24.76 o 11 5 0 392.71 452.23 29.09 o 0 6 0 10762.51 10820.86 225.05 o 1 6 0 10830.87 10691.60 141.52 o 2 6 0 10836.98 11575.77 153.16 o 3 6 0 1644.61 1726.82 28.96 o 4 6 0 41.25 59.14 6.44 o 5 6 0 250.92 375.85 10.72 o 6 6 0 949.23 789.90 17.74 o 7 6 0 3065.27 3224.78 52.64 o 8 6 0 1264.65 1403.47 32.78 o 9 6 0 286.33 342.87 23.10 o 10 6 0 303.01 268.38 20.87 o 11 6 0 18.73 2.45 20.87 o 1 7 0 4902.09 4887.07 73.81 o 2 7 0 3563.02 3255.47 45.27 o 3 7 0 1217.92 971.82 18.84 o 4 7 0 20.58 30.00 6.29 o 5 7 0 35.15 37.32 7.29 o 6 7 0 37.41 45.75 7.89 o 7 7 0 91.33 79.79 9.12 o 8 7 0 1918.96 1920.44 41.38 o 9 7 0 14.69 33.65 17.64 o 10 7 0 12.14 9.78 18.05 o 0 8 0 1322.48 1473.90 35.99 o 1 8 0 5711.65 6191.01 93.09 o 2 8 0 570.30 493.28 19.39 o 3 8 0 2140.98 1939.26 33.05 o 4 8 0 169.27 162.78 10.96 o 5 8 0 821.73 826.31 24.28 o 6 8 0 138.17 129.84 9.74 o 7 8 0 318.27 361.55 16.35 o 8 8 0 256.60 238.89 44.05 o 9 8 0 1078.56 1083.96 45.24 o 10 8 0 1457.31 1590.92 49.29 o 1 9 0 20.51 43.25 6.75 o 2 9 0 3240.26 2920.68 54.39 o 3 9 0 1765.81 1618.81 29.13 o 4 9 0 1228.57 1215.06 41.15 o 5 9 0 77.28 74.07 9.32 o 6 9 0 265.31 295.40 18.14 o 7 9 0 45.25 42.06 12.36 o 8 9 0 498.34 478.34 25.79 o 9 9 0 11.28 -1.40 19.13 o 0 10 0 3500.11 3464.83 77.66 o 1 10 0 1736.24 1820.91 37.03 o 2 10 0 174.18 205.47 11.63 o 3 10 0 59.72 67.28 8.91 o 4 10 0 1199.68 1197.62 24.66 o 5 10 0 978.67 932.12 23.27 o 6 10 0 1611.30 1594.09 41.75 o 7 10 0 2087.88 2075.27 55.40 o 8 10 0 433.11 462.21 26.28 o 9 10 0 140.85 146.42 33.65 o 1 11 0 339.06 315.45 31.75 o 2 11 0 698.82 770.59 21.75 o 3 11 0 934.97 883.43 24.35 o 4 11 0 121.79 154.96 15.76 o 5 11 0 59.37 85.09 11.24 o 6 11 0 58.08 35.28 13.15 o 7 11 0 255.11 279.66 22.84 o 8 11 0 8.17 37.47 20.42 o 0 12 0 0.84 6.74 19.58 o 1 12 0 96.60 56.72 14.44 o 2 12 0 222.40 193.08 18.94 o 3 12 0 572.23 536.82 28.79 o 4 12 0 1645.27 1652.05 40.43 o 5 12 0 1671.60 1604.40 38.26 o 6 12 0 1003.46 1010.68 36.06 o 7 12 0 435.15 405.13 26.16 o 1 13 0 192.45 149.66 24.23 o 2 13 0 266.61 268.01 20.68 o 3 13 0 359.51 414.21 18.69 o 4 13 0 180.92 152.86 15.99 o 5 13 0 39.18 44.97 17.88 o 6 13 0 250.74 259.12 24.15 o 0 14 0 6.23 5.11 22.78 o 1 14 0 780.88 743.32 30.12 o 2 14 0 429.44 411.30 54.11 o 3 14 0 468.33 486.04 36.09 o 4 14 0 84.61 98.70 20.85 o 1 15 0 0.25 -9.00 18.83 o 2 15 0 4.02 -4.32 19.53 o -11 1 1 8.24 -11.80 23.89 o -10 1 1 63.31 107.20 21.48 o -9 1 1 96.96 103.69 19.90 o -8 1 1 1321.42 1425.35 37.23 o -7 1 1 2246.69 2094.14 49.48 o -6 1 1 1923.33 1752.01 54.48 o -5 1 1 689.98 538.34 16.65 o -4 1 1 4000.68 3603.14 77.81 o -3 1 1 2688.11 2837.28 49.49 o -2 1 1 23295.61 23745.41 348.25 o -1 1 1 7.98 1.49 2.68 o 0 1 1 10962.93 11408.60 193.47 o 1 1 1 744.37 755.28 15.36 o 2 1 1 8573.24 8335.40 143.05 o 3 1 1 15200.35 15832.24 330.08 o 4 1 1 9455.73 8722.16 183.36 o 5 1 1 7190.01 7170.37 152.11 o 6 1 1 2869.24 2696.32 60.55 o 7 1 1 1503.71 1495.54 37.29 o 8 1 1 187.47 177.41 12.83 o 9 1 1 480.05 470.49 14.20 o 10 1 1 108.83 85.22 11.82 o 11 1 1 1.59 -5.61 17.09 o -12 2 1 301.63 318.01 33.13 o -11 2 1 3.50 -10.46 24.41 o -10 2 1 326.98 297.38 15.91 o -9 2 1 3804.03 3693.18 69.80 o -8 2 1 3389.83 3460.05 64.83 o -7 2 1 4183.18 4151.01 75.35 o -6 2 1 230.42 243.19 16.73 o -5 2 1 2576.14 2474.87 45.57 o -4 2 1 14283.81 14525.25 214.49 o -3 2 1 8059.14 8322.54 123.40 o -2 2 1 76.74 95.82 4.28 o -1 2 1 178.92 139.36 3.61 o 0 2 1 19780.05 22386.38 328.36 o 1 2 1 5185.83 5899.47 100.89 o 2 2 1 28664.65 28501.85 418.62 o 3 2 1 316.74 357.97 9.06 o 4 2 1 90.89 105.24 7.23 o 5 2 1 20.13 50.03 5.96 o 6 2 1 3215.77 3321.49 60.58 o 7 2 1 1786.51 1803.47 42.82 o 8 2 1 2363.98 2358.72 39.93 o 9 2 1 11.09 -1.11 9.68 o 10 2 1 35.04 29.66 12.32 o 11 2 1 280.16 352.92 29.20 o 12 2 1 374.24 389.20 35.80 o -12 3 1 522.71 509.59 34.14 o -11 3 1 490.17 537.82 25.64 o -10 3 1 87.56 43.47 20.81 o -9 3 1 3.72 -0.90 10.55 o -8 3 1 263.77 314.08 25.35 o -7 3 1 532.75 503.93 23.28 o -6 3 1 401.42 440.18 12.89 o -5 3 1 298.60 251.05 14.37 o -4 3 1 3086.93 3062.51 47.16 o -3 3 1 641.56 574.77 10.82 o -2 3 1 1108.80 1245.65 19.91 o -1 3 1 98.68 134.81 3.88 o 0 3 1 10061.98 10681.57 140.35 o 1 3 1 33870.14 35451.27 519.97 o 2 3 1 7736.78 8131.66 120.70 o 3 3 1 318.04 375.37 11.48 o 4 3 1 346.41 325.99 12.10 o 5 3 1 220.28 305.52 8.60 o 6 3 1 0.59 6.55 5.61 o 7 3 1 981.31 952.20 30.06 o 8 3 1 3187.54 3272.55 53.21 o 9 3 1 2037.80 2278.89 46.50 o 10 3 1 116.26 139.34 13.80 o 11 3 1 68.99 81.09 19.11 o -11 4 1 31.34 36.17 17.63 o -10 4 1 297.98 250.72 20.69 o -9 4 1 22.25 20.66 11.63 o -8 4 1 61.34 85.10 11.72 o -7 4 1 164.63 140.18 22.15 o -6 4 1 10.39 12.73 6.92 o -5 4 1 196.58 202.34 12.83 o -4 4 1 432.16 339.40 9.86 o -3 4 1 1114.63 1248.21 37.39 o -2 4 1 193.07 195.82 15.61 o -1 4 1 2122.65 1981.89 30.93 o 0 4 1 3.20 -3.53 2.35 o 1 4 1 5379.90 5574.82 83.44 o 2 4 1 5221.85 5906.45 88.53 o 3 4 1 691.90 689.31 11.43 o 4 4 1 963.53 860.34 27.45 o 5 4 1 1651.62 1750.38 29.35 o 6 4 1 0.60 3.82 6.06 o 7 4 1 194.89 222.83 9.64 o 8 4 1 399.78 452.18 16.25 o 9 4 1 369.01 327.44 18.06 o 10 4 1 266.77 219.76 36.22 o 11 4 1 1.04 1.21 17.76 o -11 5 1 661.52 715.09 38.38 o -10 5 1 914.82 974.52 34.62 o -9 5 1 1329.97 1380.52 39.71 o -8 5 1 274.55 290.01 13.84 o -7 5 1 176.05 203.21 15.64 o -6 5 1 1644.47 1650.48 57.14 o -5 5 1 5.83 -0.14 4.99 o -4 5 1 2337.37 2425.19 38.28 o -3 5 1 11105.94 10294.42 153.00 o -2 5 1 7346.44 7268.85 96.76 o -1 5 1 12644.75 12211.19 178.91 o 0 5 1 3266.20 3036.34 46.13 o 1 5 1 1006.65 1009.89 15.46 o 2 5 1 1891.90 1952.88 27.59 o 3 5 1 546.66 465.78 9.75 o 4 5 1 462.54 532.88 12.18 o 5 5 1 99.30 80.60 8.66 o 6 5 1 867.34 844.62 18.08 o 7 5 1 939.89 1036.65 22.73 o 8 5 1 2290.42 2339.87 47.17 o 9 5 1 680.47 639.26 20.72 o 10 5 1 135.65 121.21 18.29 o 11 5 1 156.88 184.95 22.92 o -11 6 1 7.52 3.89 20.59 o -10 6 1 377.50 441.66 24.74 o -9 6 1 961.24 928.08 32.04 o -8 6 1 1146.03 1067.14 23.44 o -7 6 1 281.09 282.97 23.03 o -6 6 1 1167.51 1121.22 22.17 o -5 6 1 5787.03 5627.98 86.41 o -4 6 1 4154.43 4135.40 64.23 o -3 6 1 6167.58 6604.38 88.70 o -2 6 1 2613.37 2520.18 35.41 o -1 6 1 1450.13 1441.12 23.72 o 0 6 1 466.86 638.22 18.79 o 1 6 1 2225.78 2473.18 34.72 o 2 6 1 3856.98 3894.25 60.09 o 3 6 1 3052.24 3149.08 43.67 o 4 6 1 650.81 640.08 19.16 o 5 6 1 350.13 302.68 10.03 o 6 6 1 508.32 418.84 13.10 o 7 6 1 4033.26 3990.51 74.21 o 8 6 1 477.52 548.89 19.09 o 9 6 1 254.87 300.61 16.33 o 10 6 1 106.73 99.68 18.95 o 11 6 1 539.68 491.28 28.89 o -10 7 1 5.30 6.21 18.02 o -9 7 1 5.19 -3.41 15.45 o -8 7 1 51.84 46.95 15.46 o -7 7 1 172.72 212.44 11.11 o -6 7 1 1045.34 1011.62 21.43 o -5 7 1 6529.47 6157.61 94.50 o -4 7 1 2069.47 1878.76 32.14 o -3 7 1 390.86 392.74 9.29 o -2 7 1 1432.21 1470.19 22.40 o -1 7 1 121.95 123.27 6.16 o 0 7 1 396.50 463.48 11.06 o 1 7 1 1205.16 1126.59 18.13 o 2 7 1 2083.73 2023.67 48.61 o 3 7 1 3942.63 3827.61 59.84 o 4 7 1 7060.30 6924.54 105.22 o 5 7 1 1720.19 1740.13 37.50 o 6 7 1 46.62 35.39 8.14 o 7 7 1 209.31 213.88 30.95 o 8 7 1 22.51 8.50 12.07 o 9 7 1 50.22 37.69 36.84 o 10 7 1 53.92 59.39 19.29 o -10 8 1 70.83 53.41 20.14 o -9 8 1 133.95 133.02 20.54 o -8 8 1 0.46 -10.20 15.23 o -7 8 1 1302.19 1275.47 26.20 o -6 8 1 309.63 313.78 14.16 o -5 8 1 138.30 115.20 8.80 o -4 8 1 107.36 116.03 15.71 o -3 8 1 747.01 941.07 19.05 o -2 8 1 75.75 96.68 8.92 o -1 8 1 2397.50 2478.34 51.29 o 0 8 1 6.67 -0.86 5.41 o 1 8 1 97.31 66.70 6.22 o 2 8 1 271.55 286.07 9.50 o 3 8 1 425.04 347.65 10.78 o 4 8 1 31.18 15.48 9.65 o 5 8 1 26.74 23.18 7.83 o 6 8 1 480.81 447.44 18.24 o 7 8 1 9.57 -4.90 10.94 o 8 8 1 5.43 4.09 12.70 o 9 8 1 205.82 213.63 33.01 o 10 8 1 10.75 15.22 22.00 o -9 9 1 34.32 24.20 18.31 o -8 9 1 356.05 381.68 46.20 o -7 9 1 655.91 738.53 40.54 o -6 9 1 1731.47 1832.83 52.37 o -5 9 1 5419.37 5508.62 86.12 o -4 9 1 1604.59 1435.92 27.16 o -3 9 1 731.52 681.05 16.52 o -2 9 1 167.74 175.05 16.72 o -1 9 1 240.30 190.38 11.99 o 0 9 1 1.49 6.26 6.14 o 1 9 1 390.65 400.78 14.08 o 2 9 1 3283.64 3300.53 53.12 o 3 9 1 1764.18 1720.54 35.89 o 4 9 1 3839.25 3977.87 63.58 o 5 9 1 2007.36 1858.73 43.65 o 6 9 1 184.01 162.99 13.16 o 7 9 1 448.56 360.03 30.76 o 8 9 1 6.20 8.65 17.10 o 9 9 1 0.51 -0.37 18.82 o -9 10 1 205.76 195.75 32.05 o -8 10 1 513.11 497.68 26.85 o -7 10 1 121.92 126.06 18.47 o -6 10 1 20.07 22.62 9.73 o -5 10 1 173.96 156.52 11.02 o -4 10 1 457.70 453.15 24.46 o -3 10 1 537.43 501.95 16.00 o -2 10 1 2717.25 2739.14 52.28 o -1 10 1 22.93 18.41 7.70 o 0 10 1 88.41 62.39 8.65 o 1 10 1 2512.55 2541.49 48.90 o 2 10 1 2402.06 2307.11 45.44 o 3 10 1 2944.53 2951.26 49.00 o 4 10 1 180.45 205.87 18.74 o 5 10 1 146.12 136.19 14.32 o 6 10 1 828.43 860.38 34.13 o 7 10 1 743.24 797.44 26.79 o 8 10 1 439.35 436.08 30.48 o 9 10 1 22.58 20.58 22.23 o -8 11 1 27.71 1.00 20.71 o -7 11 1 5.27 -11.64 18.65 o -6 11 1 39.34 16.66 16.34 o -5 11 1 0.74 -2.51 10.04 o -4 11 1 168.93 170.34 18.64 o -3 11 1 443.10 522.45 18.06 o -2 11 1 4175.65 4302.97 79.10 o -1 11 1 5377.34 5454.73 97.97 o 0 11 1 2414.84 2494.27 48.94 o 1 11 1 19.27 27.97 9.99 o 2 11 1 253.25 250.49 13.25 o 3 11 1 1094.60 1044.61 22.96 o 4 11 1 1121.09 1021.60 23.22 o 5 11 1 14.60 16.21 14.47 o 6 11 1 924.31 957.34 27.64 o 7 11 1 250.23 254.20 43.64 o 8 11 1 425.18 461.59 27.91 o -7 12 1 34.51 38.76 21.18 o -6 12 1 195.40 205.19 20.32 o -5 12 1 338.97 313.58 22.12 o -4 12 1 19.54 5.10 12.61 o -3 12 1 218.73 179.20 20.96 o -2 12 1 683.78 637.77 20.50 o -1 12 1 84.68 116.88 15.23 o 0 12 1 96.27 99.51 14.93 o 1 12 1 32.67 18.30 10.79 o 2 12 1 0.50 -5.08 11.33 o 3 12 1 17.35 18.27 12.20 o 4 12 1 309.75 337.58 16.45 o 5 12 1 88.42 93.23 15.20 o 6 12 1 30.88 22.59 15.04 o 7 12 1 80.60 100.26 19.96 o -6 13 1 8.98 30.28 27.43 o -5 13 1 298.75 287.33 22.52 o -4 13 1 340.14 375.06 19.37 o -3 13 1 281.86 282.15 31.00 o -2 13 1 218.78 261.76 20.55 o -1 13 1 616.41 534.64 24.49 o 0 13 1 1126.87 1112.58 44.81 o 1 13 1 1923.15 1860.72 50.11 o 2 13 1 970.28 962.45 27.07 o 3 13 1 3.64 2.74 13.17 o 4 13 1 3.89 1.45 15.86 o 5 13 1 0.13 -1.00 14.41 o 6 13 1 17.92 19.95 19.87 o -4 14 1 468.08 455.40 21.71 o -3 14 1 751.54 791.28 32.39 o -2 14 1 370.72 433.89 24.93 o -1 14 1 86.56 79.92 19.23 o 0 14 1 34.75 32.85 17.96 o 1 14 1 265.22 315.70 23.13 o 2 14 1 594.76 561.67 28.71 o 3 14 1 126.80 164.04 21.82 o 4 14 1 3.75 -6.93 21.07 o -2 15 1 3.93 -6.90 18.39 o -1 15 1 139.86 94.67 20.75 o 0 15 1 5.81 -0.32 20.09 o 1 15 1 3.60 -5.00 19.30 o 2 15 1 453.47 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