#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014602.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_2014602_Fobs loop_ _publ_author_name 'L\"u, Zheng-Liang' 'Liu, Zhi-Liang' 'Zhang, De-Qing' _publ_section_title ; Tris(2,2'-bioxazoline-\k^2^N,N')copper(II) diperchlorate and tris(2,2'-bioxazoline-\k^2^N,N')nickel(II) diperchlorate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m147 _journal_page_last m150 _journal_volume 61 _journal_year 2005 _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 101.138 _cell_angle_gamma 90.000 _cell_length_a 9.3911 _cell_length_b 17.6829 _cell_length_c 16.7432 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file av1208IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ni in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.88 _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 13981.79 14853.41 275.89 o 4 0 0 4663.81 4958.29 459.81 o 6 0 0 1584.56 1632.33 70.50 o 8 0 0 55.24 64.37 22.99 o 1 1 0 10326.14 9945.70 383.18 o 2 1 0 691.81 542.58 27.59 o 3 1 0 6623.08 6690.24 208.45 o 4 1 0 3.87 10.73 15.33 o 5 1 0 9150.08 8644.44 259.03 o 6 1 0 96.31 131.81 27.59 o 7 1 0 21.19 27.59 33.72 o 8 1 0 341.34 350.99 47.51 o 9 1 0 37.51 38.32 21.46 o 10 1 0 29.04 26.06 26.06 o 0 2 0 3938.63 2840.10 1057.56 o 1 2 0 441.70 305.01 30.65 o 2 2 0 43485.41 46880.75 357.12 o 3 2 0 25521.04 26006.88 259.03 o 4 2 0 1642.98 2017.04 119.55 o 5 2 0 4409.72 4682.40 211.51 o 6 2 0 29.42 26.06 19.93 o 7 2 0 321.80 254.43 39.85 o 8 2 0 101.05 79.70 38.32 o 9 2 0 623.77 568.63 64.37 o 10 2 0 0.32 3.07 32.19 o 1 3 0 1432.94 1068.29 335.66 o 2 3 0 30494.82 29748.21 2709.82 o 3 3 0 2050.50 1900.55 139.48 o 4 3 0 817.48 761.75 70.50 o 5 3 0 1319.28 1262.95 81.23 o 6 3 0 91.43 70.50 33.72 o 7 3 0 507.14 396.97 61.31 o 8 3 0 637.88 646.80 38.32 o 9 3 0 477.99 461.34 72.04 o 10 3 0 2.31 7.66 19.93 o 0 4 0 6069.60 6057.24 55.18 o 1 4 0 49759.64 54432.37 832.26 o 2 4 0 5566.63 5068.64 340.26 o 3 4 0 250.23 321.87 39.85 o 4 4 0 2750.88 2515.16 91.96 o 5 4 0 1.55 12.26 33.72 o 6 4 0 4844.96 4877.06 254.43 o 7 4 0 415.67 367.85 55.18 o 8 4 0 596.74 608.48 65.91 o 9 4 0 191.99 164.00 91.96 o 10 4 0 178.86 171.66 29.12 o 11 4 0 0.08 -36.78 81.23 o 1 5 0 15207.90 15438.90 384.71 o 2 5 0 2290.23 2461.52 105.76 o 3 5 0 8267.43 9206.94 131.81 o 4 5 0 16649.21 18128.79 309.61 o 5 5 0 1686.61 1574.08 70.50 o 6 5 0 1094.66 996.26 45.98 o 7 5 0 234.59 164.00 24.52 o 8 5 0 412.38 484.33 44.45 o 9 5 0 350.65 306.54 55.18 o 10 5 0 1.02 68.97 47.51 o 11 5 0 168.99 217.64 79.70 o 0 6 0 5841.81 5807.41 67.44 o 1 6 0 1291.66 1210.83 73.57 o 2 6 0 4723.67 4893.92 70.50 o 3 6 0 8509.88 8468.18 165.53 o 4 6 0 1108.50 1334.98 58.24 o 5 6 0 590.78 534.91 104.22 o 6 6 0 1062.19 1075.96 55.18 o 7 6 0 210.22 159.40 33.72 o 8 6 0 367.26 363.25 35.25 o 9 6 0 94.45 95.03 41.38 o 10 6 0 61.80 70.50 47.51 o 11 6 0 166.63 125.68 76.64 o 1 7 0 6420.88 6290.21 127.21 o 2 7 0 1772.62 1751.88 49.05 o 3 7 0 199.89 153.27 26.06 o 4 7 0 264.70 291.21 24.52 o 5 7 0 3752.18 3761.25 133.35 o 6 7 0 1435.47 1342.65 55.18 o 7 7 0 4.44 9.20 32.19 o 8 7 0 241.96 301.94 47.51 o 9 7 0 49.18 70.50 38.32 o 10 7 0 21.72 24.52 47.51 o 11 7 0 62.90 30.65 32.19 o 0 8 0 10178.99 10354.93 98.09 o 1 8 0 5851.72 5730.77 88.90 o 2 8 0 165.81 214.58 33.72 o 3 8 0 814.81 904.29 45.98 o 4 8 0 357.71 324.93 39.85 o 5 8 0 445.53 484.33 42.92 o 6 8 0 1212.99 1155.66 111.89 o 7 8 0 4.08 15.33 21.46 o 8 8 0 11.79 24.52 45.98 o 9 8 0 80.06 68.97 41.38 o 10 8 0 167.60 162.47 81.23 o 11 8 0 3.28 9.20 42.92 o 1 9 0 4380.67 4368.20 99.63 o 2 9 0 16541.05 16815.27 763.29 o 3 9 0 1345.92 1364.10 64.37 o 4 9 0 393.97 367.85 33.72 o 5 9 0 1957.87 2052.29 113.42 o 6 9 0 121.12 165.53 56.71 o 7 9 0 89.87 142.54 32.19 o 8 9 0 480.93 485.87 39.85 o 9 9 0 12.22 12.26 27.59 o 10 9 0 3.47 -18.39 47.51 o 0 10 0 288.45 274.35 39.85 o 1 10 0 84.09 75.10 27.59 o 2 10 0 531.61 458.28 53.64 o 3 10 0 2803.80 2479.91 162.47 o 4 10 0 333.18 347.92 53.64 o 5 10 0 346.48 308.07 33.72 o 6 10 0 0.75 13.79 24.52 o 7 10 0 1929.58 2040.03 96.56 o 8 10 0 22.06 44.45 58.24 o 9 10 0 94.86 67.44 26.06 o 10 10 0 2.44 13.79 53.64 o 1 11 0 1628.95 1601.67 93.49 o 2 11 0 2731.67 2659.24 162.47 o 3 11 0 1110.45 1143.40 47.51 o 4 11 0 842.68 898.16 55.18 o 5 11 0 36.88 38.32 29.12 o 6 11 0 10.40 33.72 49.05 o 7 11 0 188.81 208.45 38.32 o 8 11 0 301.33 254.43 35.25 o 9 11 0 99.06 98.09 52.11 o 10 11 0 0.37 -9.20 55.18 o 0 12 0 1879.07 1879.09 29.12 o 1 12 0 951.02 859.85 150.20 o 2 12 0 450.57 360.18 78.17 o 3 12 0 369.33 213.05 150.20 o 4 12 0 734.24 735.70 65.91 o 5 12 0 453.66 380.11 42.92 o 6 12 0 273.68 265.16 45.98 o 7 12 0 55.29 70.50 42.92 o 8 12 0 97.51 104.22 22.99 o 9 12 0 97.68 75.10 36.78 o 10 12 0 160.24 193.12 38.32 o 1 13 0 1.90 -1.53 65.91 o 2 13 0 2138.76 1652.25 209.98 o 3 13 0 0.51 3.07 45.98 o 4 13 0 987.26 990.13 130.28 o 5 13 0 7.80 41.38 45.98 o 6 13 0 469.78 458.28 67.44 o 7 13 0 8.88 -3.07 49.05 o 8 13 0 92.73 111.89 38.32 o 9 13 0 11.27 -9.20 67.44 o 0 14 0 48.38 41.38 30.65 o 1 14 0 1956.18 2001.71 49.05 o 2 14 0 795.14 853.71 45.98 o 3 14 0 772.89 818.46 45.98 o 4 14 0 200.35 173.20 49.05 o 5 14 0 41.86 67.44 49.05 o 6 14 0 5.21 10.73 30.65 o 7 14 0 241.48 194.65 68.97 o 8 14 0 3.26 16.86 24.52 o 9 14 0 77.49 36.78 78.17 o 1 15 0 663.80 259.03 265.16 o 2 15 0 3.11 44.45 44.45 o 3 15 0 614.03 652.93 52.11 o 4 15 0 243.27 271.29 56.71 o 5 15 0 268.73 268.22 38.32 o 6 15 0 120.42 124.15 30.65 o 7 15 0 46.37 32.19 35.25 o 8 15 0 58.77 47.51 53.64 o 0 16 0 288.81 289.68 64.37 o 1 16 0 34.01 35.25 58.24 o 2 16 0 58.70 98.09 44.45 o 3 16 0 149.68 151.74 59.78 o 4 16 0 1145.83 1114.27 122.62 o 5 16 0 63.40 116.49 47.51 o 6 16 0 118.11 125.68 45.98 o 7 16 0 38.73 78.17 67.44 o 8 16 0 22.11 36.78 76.64 o 1 17 0 52.19 27.59 45.98 o 2 17 0 704.84 741.83 62.84 o 3 17 0 3.82 6.13 38.32 o 4 17 0 11.36 35.25 75.10 o 5 17 0 38.92 59.78 73.57 o 6 17 0 23.25 36.78 59.78 o 7 17 0 1.28 7.66 59.78 o 0 18 0 23.87 39.85 56.71 o 1 18 0 165.32 131.81 44.45 o 2 18 0 8.33 10.73 61.31 o 3 18 0 242.31 277.42 44.45 o 4 18 0 72.91 82.77 56.71 o 5 18 0 11.32 13.79 64.37 o 6 18 0 28.66 65.91 58.24 o 7 18 0 128.79 252.90 78.17 o 1 19 0 228.58 277.42 62.84 o 2 19 0 57.74 73.57 41.38 o 3 19 0 15.62 47.51 53.64 o 4 19 0 5.95 -15.33 65.91 o 5 19 0 104.44 193.12 59.78 o 6 19 0 15.28 39.85 59.78 o 0 20 0 254.20 248.30 96.56 o 1 20 0 100.22 131.81 98.09 o 2 20 0 5.21 21.46 58.24 o 3 20 0 13.00 21.46 73.57 o 4 20 0 84.67 113.42 67.44 o 5 20 0 0.00 33.72 55.18 o 1 21 0 0.29 55.18 53.64 o 2 21 0 95.77 141.01 75.10 o 3 21 0 0.03 -18.39 45.98 o 4 21 0 66.56 61.31 73.57 o 0 22 0 11.17 -111.89 111.89 o 1 22 0 87.33 139.48 82.77 o 2 22 0 14.38 1.53 107.29 o 3 22 0 25.37 65.91 79.70 o -9 0 1 75.47 85.83 59.78 o -7 0 1 2757.54 2786.45 50.58 o -5 0 1 844.66 908.89 27.59 o -3 0 1 424.46 481.27 24.52 o -1 0 1 716.00 278.95 421.49 o 1 0 1 15857.84 16076.51 320.33 o 3 0 1 8734.58 9337.22 61.31 o 5 0 1 122.91 282.02 45.98 o 7 0 1 2696.75 2539.69 151.74 o 9 0 1 421.01 416.89 39.85 o -11 1 1 54.21 108.82 50.58 o -10 1 1 31.90 35.25 44.45 o -9 1 1 57.92 87.36 49.05 o -8 1 1 4.36 24.52 47.51 o -7 1 1 945.59 1000.85 53.64 o -6 1 1 408.16 361.72 35.25 o -5 1 1 1550.05 1698.23 55.18 o -4 1 1 1402.74 1428.48 56.71 o -3 1 1 881.64 801.60 52.11 o -2 1 1 2512.43 2245.41 70.50 o -1 1 1 10672.98 10811.68 507.32 o 0 1 1 57.17 15.33 6.13 o 1 1 1 4300.75 4768.23 174.73 o 2 1 1 24147.73 21598.83 2268.40 o 3 1 1 235.62 243.70 21.46 o 4 1 1 1156.24 1285.94 61.31 o 5 1 1 2504.69 2833.97 64.37 o 6 1 1 336.21 317.27 35.25 o 7 1 1 2.19 29.12 36.78 o 8 1 1 305.48 257.49 56.71 o 9 1 1 154.95 144.07 62.84 o 10 1 1 2.86 35.25 73.57 o -11 2 1 35.54 9.20 79.70 o -10 2 1 545.96 498.13 36.78 o -9 2 1 525.91 498.13 65.91 o -8 2 1 201.85 216.11 41.38 o -7 2 1 98.97 122.62 36.78 o -6 2 1 2018.89 1849.97 70.50 o -5 2 1 1990.22 2026.23 96.56 o -4 2 1 2126.01 2150.38 118.02 o -3 2 1 486.29 564.03 47.51 o -2 2 1 6550.35 6334.66 56.71 o -1 2 1 4.94 19.93 10.73 o 0 2 1 16394.99 15529.33 895.10 o 1 2 1 12940.97 12028.64 272.82 o 2 2 1 5742.84 5724.64 271.29 o 3 2 1 1865.77 1719.69 62.84 o 4 2 1 7457.62 7068.82 249.83 o 5 2 1 510.60 432.22 27.59 o 6 2 1 835.52 901.23 72.04 o 7 2 1 897.68 928.82 95.03 o 8 2 1 105.25 101.16 50.58 o 9 2 1 120.60 141.01 62.84 o 10 2 1 568.34 511.92 27.59 o -11 3 1 18.88 33.72 33.72 o -10 3 1 10.55 33.72 39.85 o -9 3 1 899.00 878.24 78.17 o -8 3 1 221.72 200.78 32.19 o -7 3 1 21.61 22.99 39.85 o -6 3 1 71.36 84.30 33.72 o -5 3 1 891.43 927.28 64.37 o -4 3 1 2243.05 2099.80 53.64 o -3 3 1 374.55 349.46 47.51 o -2 3 1 12032.71 11125.88 303.47 o -1 3 1 3055.72 3670.82 121.08 o 0 3 1 9488.16 8782.38 298.88 o 1 3 1 48.04 32.19 19.93 o 2 3 1 34085.80 36312.77 1328.85 o 3 3 1 3818.61 4073.92 194.65 o 4 3 1 3409.08 3258.52 65.91 o 5 3 1 3099.13 3022.49 334.13 o 6 3 1 970.88 915.02 76.64 o 7 3 1 12.36 19.93 22.99 o 8 3 1 563.93 530.31 47.51 o 9 3 1 211.47 164.00 33.72 o 10 3 1 20.28 16.86 39.85 o -11 4 1 268.29 219.18 36.78 o -10 4 1 50.90 59.78 38.32 o -9 4 1 1319.89 1308.93 82.77 o -8 4 1 33.34 52.11 27.59 o -7 4 1 24.51 47.51 33.72 o -6 4 1 18.24 41.38 39.85 o -5 4 1 153.54 234.50 36.78 o -4 4 1 66.38 68.97 39.85 o -3 4 1 18629.44 18573.28 852.18 o -2 4 1 2189.15 1964.92 145.61 o -1 4 1 32590.17 31354.48 298.88 o 0 4 1 12346.82 13029.50 363.25 o 1 4 1 60659.53 59505.61 2814.04 o 2 4 1 2333.96 2216.29 159.40 o 3 4 1 9356.57 10189.40 597.75 o 4 4 1 199.42 203.85 38.32 o 5 4 1 1370.90 1075.96 154.80 o 6 4 1 148.43 193.12 35.25 o 7 4 1 2065.82 2216.29 159.40 o 8 4 1 19.41 15.33 35.25 o 9 4 1 63.65 36.78 26.06 o 10 4 1 7.15 6.13 41.38 o 11 4 1 147.82 96.56 84.30 o -11 5 1 55.66 58.24 45.98 o -10 5 1 2.95 13.79 27.59 o -9 5 1 26.74 36.78 45.98 o -8 5 1 346.50 317.27 36.78 o -7 5 1 13.72 13.79 38.32 o -6 5 1 728.29 671.32 47.51 o -5 5 1 556.59 508.86 49.05 o -4 5 1 3686.32 3384.21 118.02 o -3 5 1 2755.76 2230.08 222.24 o -2 5 1 2350.71 2571.87 108.82 o -1 5 1 5819.30 5436.49 93.49 o 0 5 1 18104.41 18340.31 199.25 o 1 5 1 2014.31 2220.88 98.09 o 2 5 1 7224.51 6894.09 487.40 o 3 5 1 271.02 248.30 24.52 o 4 5 1 1417.20 1413.15 65.91 o 5 5 1 3906.27 4270.11 225.31 o 6 5 1 812.53 728.03 53.64 o 7 5 1 231.37 246.76 44.45 o 8 5 1 269.95 252.90 42.92 o 9 5 1 163.55 99.63 49.05 o 10 5 1 0.00 -1.53 84.30 o 11 5 1 26.21 49.05 79.70 o -11 6 1 1.41 47.51 42.92 o -10 6 1 117.34 114.95 30.65 o -9 6 1 25.54 -1.53 38.32 o -8 6 1 1.42 4.60 38.32 o -7 6 1 565.83 576.30 61.31 o -6 6 1 2251.88 2151.91 96.56 o -5 6 1 402.38 352.52 26.06 o -4 6 1 385.24 439.89 36.78 o -3 6 1 3054.73 3203.35 122.62 o -2 6 1 199.61 211.51 22.99 o -1 6 1 0.11 19.93 22.99 o 0 6 1 815.74 849.12 24.52 o 1 6 1 3275.70 4037.14 157.87 o 2 6 1 179.17 255.96 30.65 o 3 6 1 1421.62 1218.50 72.04 o 4 6 1 13038.02 13167.44 133.35 o 5 6 1 36.82 15.33 45.98 o 6 6 1 492.33 416.89 55.18 o 7 6 1 353.43 372.45 53.64 o 8 6 1 5.82 13.79 36.78 o 9 6 1 12.00 13.79 22.99 o 10 6 1 250.82 240.63 78.17 o 11 6 1 0.51 53.64 78.17 o -11 7 1 118.02 145.61 47.51 o -10 7 1 0.77 19.93 41.38 o -9 7 1 150.40 141.01 56.71 o -8 7 1 384.28 389.31 49.05 o -7 7 1 698.68 692.78 72.04 o -6 7 1 277.62 251.36 36.78 o -5 7 1 189.26 225.31 32.19 o -4 7 1 982.74 892.03 47.51 o -3 7 1 5646.72 4153.62 666.73 o -2 7 1 5424.47 5388.98 42.92 o -1 7 1 10794.65 10138.82 378.58 o 0 7 1 577.77 565.57 32.19 o 1 7 1 1683.81 1791.73 32.19 o 2 7 1 3116.51 3440.92 101.16 o 3 7 1 5.80 10.73 24.52 o 4 7 1 258.94 275.89 30.65 o 5 7 1 529.85 521.12 33.72 o 6 7 1 2.52 12.26 30.65 o 7 7 1 61.34 93.49 26.06 o 8 7 1 598.90 593.16 73.57 o 9 7 1 260.82 232.97 62.84 o 10 7 1 0.02 36.78 33.72 o 11 7 1 16.92 12.26 76.64 o -11 8 1 21.71 64.37 45.98 o -10 8 1 48.37 67.44 53.64 o -9 8 1 76.07 108.82 56.71 o -8 8 1 308.75 309.61 39.85 o -7 8 1 338.98 317.27 24.52 o -6 8 1 56.87 90.43 45.98 o -5 8 1 6.22 16.86 30.65 o -4 8 1 1367.14 1227.69 87.36 o -3 8 1 3291.56 3413.33 99.63 o -2 8 1 159.34 133.35 30.65 o -1 8 1 2678.87 2118.19 358.65 o 0 8 1 474.09 430.69 29.12 o 1 8 1 5876.14 6080.23 88.90 o 2 8 1 3318.36 3220.21 84.30 o 3 8 1 1331.12 1374.83 29.12 o 4 8 1 1304.56 1500.51 73.57 o 5 8 1 344.39 373.98 41.38 o 6 8 1 1015.30 1134.20 56.71 o 7 8 1 1473.99 1518.91 52.11 o 8 8 1 3.99 16.86 33.72 o 9 8 1 28.72 32.19 24.52 o 10 8 1 2.52 -56.71 62.84 o 11 8 1 27.05 24.52 75.10 o -10 9 1 24.74 42.92 42.92 o -9 9 1 316.41 334.13 73.57 o -8 9 1 95.91 68.97 33.72 o -7 9 1 3.42 13.79 30.65 o -6 9 1 58.05 62.84 55.18 o -5 9 1 4031.78 4118.37 139.48 o -4 9 1 63.13 45.98 36.78 o -3 9 1 10.46 16.86 21.46 o -2 9 1 2990.16 2956.58 73.57 o -1 9 1 1206.79 934.95 292.75 o 0 9 1 482.30 490.46 36.78 o 1 9 1 8609.61 9164.02 419.96 o 2 9 1 5284.70 4978.21 174.73 o 3 9 1 980.00 1092.82 21.46 o 4 9 1 397.50 370.91 30.65 o 5 9 1 1481.11 1483.66 137.94 o 6 9 1 3.84 -12.26 50.58 o 7 9 1 1.00 3.07 47.51 o 8 9 1 400.72 364.78 70.50 o 9 9 1 19.91 36.78 35.25 o 10 9 1 0.59 -12.26 45.98 o -10 10 1 127.72 137.94 30.65 o -9 10 1 0.52 56.71 49.05 o -8 10 1 24.99 24.52 33.72 o -7 10 1 33.41 68.97 50.58 o -6 10 1 39.68 41.38 55.18 o -5 10 1 141.42 141.01 38.32 o -4 10 1 913.18 910.42 42.92 o -3 10 1 127.55 134.88 41.38 o -2 10 1 316.74 326.47 30.65 o -1 10 1 50.44 68.97 42.92 o 0 10 1 2671.66 2401.74 78.17 o 1 10 1 1.29 -12.26 38.32 o 2 10 1 2515.42 2909.07 133.35 o 3 10 1 174.18 200.78 36.78 o 4 10 1 135.72 177.79 38.32 o 5 10 1 146.16 154.80 42.92 o 6 10 1 91.44 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