#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180815 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014601.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_2014601_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 98.539 _cell_angle_gamma 90.000 _cell_length_a 9.3766 _cell_length_b 17.7344 _cell_length_c 16.3503 _exptl_crystal_F_000 1396.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file av1208Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CU in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 20266.46 20091.56 793.92 o 4 0 0 5880.77 5629.08 174.83 o 6 0 0 1855.30 1605.03 74.52 o 8 0 0 2.01 45.86 128.98 o 10 0 0 530.24 441.38 74.52 o 12 0 0 11.49 143.31 166.24 o 1 1 0 7454.34 3548.27 2049.28 o 2 1 0 1045.73 1071.93 25.80 o 3 1 0 502.64 495.84 40.13 o 4 1 0 4967.73 4749.17 212.09 o 5 1 0 352.08 255.09 31.53 o 6 1 0 1.78 25.80 34.39 o 7 1 0 2273.81 2324.43 83.12 o 8 1 0 21.28 85.98 65.92 o 9 1 0 72.17 146.17 83.12 o 10 1 0 38.98 42.99 65.92 o 11 1 0 23.34 40.13 88.85 o 12 1 0 55.27 -25.80 85.98 o 0 2 0 4787.14 1132.12 1418.73 o 1 2 0 809.09 472.91 54.46 o 2 2 0 40183.43 35207.52 3433.62 o 3 2 0 16196.22 16425.78 186.30 o 4 2 0 836.76 828.31 57.32 o 5 2 0 9970.67 9575.73 381.20 o 6 2 0 371.72 352.53 65.92 o 7 2 0 121.04 157.64 68.79 o 8 2 0 253.11 266.55 65.92 o 9 2 0 446.89 492.97 48.72 o 10 2 0 84.98 91.72 42.99 o 11 2 0 436.40 392.66 134.71 o 1 3 0 1112.28 1054.74 71.65 o 2 3 0 22567.17 22737.00 424.19 o 3 3 0 230.69 309.54 45.86 o 4 3 0 5708.86 5296.60 126.11 o 5 3 0 9.56 -25.80 51.59 o 6 3 0 6.23 2.87 60.19 o 7 3 0 175.75 192.03 31.53 o 8 3 0 104.16 108.91 48.72 o 9 3 0 82.84 28.66 80.25 o 10 3 0 9.25 45.86 111.78 o 11 3 0 6.37 40.13 65.92 o 0 4 0 19807.43 20266.39 725.13 o 1 4 0 21297.85 22567.89 894.23 o 2 4 0 15217.71 15072.97 444.25 o 3 4 0 1332.88 1541.98 88.85 o 4 4 0 6337.12 5998.81 137.57 o 5 4 0 94.54 157.64 34.39 o 6 4 0 197.93 140.44 63.05 o 7 4 0 25.25 28.66 45.86 o 8 4 0 280.43 260.82 54.46 o 9 4 0 277.90 278.01 103.18 o 10 4 0 354.17 329.60 134.71 o 11 4 0 0.85 137.57 160.50 o 1 5 0 14535.30 13889.26 808.25 o 2 5 0 200.61 257.95 48.72 o 3 5 0 15748.13 15207.68 326.74 o 4 5 0 96.17 91.72 42.99 o 5 5 0 2284.23 2238.45 74.52 o 6 5 0 57.29 37.26 54.46 o 7 5 0 268.55 289.48 48.72 o 8 5 0 205.50 180.57 151.90 o 9 5 0 359.97 355.40 65.92 o 10 5 0 12.77 -2.87 111.78 o 11 5 0 16.69 42.99 117.51 o 0 6 0 3755.27 3720.23 163.37 o 1 6 0 8465.86 8188.53 386.93 o 2 6 0 1679.51 1696.75 103.18 o 3 6 0 1282.39 1315.55 42.99 o 4 6 0 598.90 492.97 48.72 o 5 6 0 206.32 163.37 45.86 o 6 6 0 269.33 192.03 74.52 o 7 6 0 1079.71 1049.00 131.84 o 8 6 0 86.20 128.98 65.92 o 9 6 0 319.29 286.61 85.98 o 10 6 0 28.89 48.72 71.65 o 11 6 0 18.49 60.19 68.79 o 1 7 0 904.87 928.63 74.52 o 2 7 0 4896.20 4706.18 111.78 o 3 7 0 1720.06 1587.84 54.46 o 4 7 0 708.65 639.15 45.86 o 5 7 0 435.29 447.12 80.25 o 6 7 0 269.22 237.89 85.98 o 7 7 0 69.47 34.39 65.92 o 8 7 0 194.68 335.34 60.19 o 9 7 0 36.35 80.25 134.71 o 10 7 0 11.53 63.05 100.31 o 11 7 0 8.33 14.33 154.77 o 0 8 0 7013.72 6781.26 65.92 o 1 8 0 16.61 68.79 51.59 o 2 8 0 5251.40 5064.45 292.35 o 3 8 0 3752.79 3596.99 85.98 o 4 8 0 224.65 220.69 51.59 o 5 8 0 648.10 590.42 134.71 o 6 8 0 7.74 22.93 57.32 o 7 8 0 323.54 386.93 88.85 o 8 8 0 82.77 151.90 71.65 o 9 8 0 110.66 100.31 140.44 o 10 8 0 209.60 252.22 83.12 o 11 8 0 6.65 -20.06 166.24 o 1 9 0 5288.54 5629.08 298.08 o 2 9 0 4501.59 4439.63 197.76 o 3 9 0 4946.93 4826.56 306.68 o 4 9 0 574.24 533.10 94.58 o 5 9 0 16.14 -22.93 51.59 o 6 9 0 42.86 80.25 88.85 o 7 9 0 654.21 742.33 123.24 o 8 9 0 94.91 88.85 63.05 o 9 9 0 229.22 128.98 143.31 o 10 9 0 0.46 97.45 97.45 o 11 9 0 2.42 40.13 108.91 o 0 10 0 339.20 346.80 65.92 o 1 10 0 337.08 409.86 37.26 o 2 10 0 828.16 825.45 60.19 o 3 10 0 7.83 31.53 37.26 o 4 10 0 158.26 171.97 45.86 o 5 10 0 5546.78 5580.35 226.42 o 6 10 0 11.75 -14.33 106.05 o 7 10 0 17.43 103.18 83.12 o 8 10 0 1.30 120.38 131.84 o 9 10 0 361.70 429.92 85.98 o 10 10 0 7.48 -20.06 97.45 o 1 11 0 793.28 822.58 77.39 o 2 11 0 3405.51 3250.19 88.85 o 3 11 0 6.53 48.72 42.99 o 4 11 0 1750.33 1837.19 169.10 o 5 11 0 204.18 131.84 88.85 o 6 11 0 102.58 106.05 71.65 o 7 11 0 28.56 -37.26 117.51 o 8 11 0 400.47 452.85 137.57 o 9 11 0 1.66 60.19 88.85 o 10 11 0 19.65 197.76 169.10 o 0 12 0 4573.08 4502.69 63.05 o 1 12 0 22.28 37.26 51.59 o 2 12 0 64.40 91.72 68.79 o 3 12 0 1258.02 1278.29 91.72 o 4 12 0 1284.66 1232.44 91.72 o 5 12 0 89.64 134.71 100.31 o 6 12 0 31.80 54.46 71.65 o 7 12 0 186.54 292.35 63.05 o 8 12 0 244.09 171.97 143.31 o 9 12 0 81.21 197.76 114.65 o 10 12 0 81.21 65.92 177.70 o 1 13 0 321.70 341.07 51.59 o 2 13 0 425.89 335.34 68.79 o 3 13 0 1132.41 1160.78 77.39 o 4 13 0 27.55 51.59 80.25 o 5 13 0 71.76 51.59 111.78 o 6 13 0 168.67 200.63 65.92 o 7 13 0 627.09 682.14 149.04 o 8 13 0 48.90 174.83 146.17 o 9 13 0 92.38 17.20 329.60 o 0 14 0 162.20 223.56 40.13 o 1 14 0 1479.12 1544.84 83.12 o 2 14 0 183.43 220.69 51.59 o 3 14 0 32.06 51.59 57.32 o 4 14 0 322.32 338.20 54.46 o 5 14 0 645.56 567.49 106.05 o 6 14 0 13.64 -85.98 85.98 o 7 14 0 37.62 169.10 108.91 o 8 14 0 5.59 -17.20 154.77 o 9 14 0 57.17 149.04 174.83 o 1 15 0 339.68 352.53 74.52 o 2 15 0 798.76 736.59 71.65 o 3 15 0 65.47 126.11 100.31 o 4 15 0 1668.47 1498.98 128.98 o 5 15 0 68.14 94.58 91.72 o 6 15 0 339.01 229.29 143.31 o 7 15 0 2.57 -28.66 106.05 o 8 15 0 253.78 398.39 88.85 o 9 15 0 6.21 25.80 355.40 o 0 16 0 1509.31 1547.71 71.65 o 1 16 0 611.23 636.28 80.25 o 2 16 0 97.82 103.18 85.98 o 3 16 0 125.74 117.51 77.39 o 4 16 0 16.91 8.60 80.25 o 5 16 0 271.46 226.42 88.85 o 6 16 0 1.36 25.80 71.65 o 7 16 0 35.27 85.98 117.51 o 8 16 0 61.76 20.06 169.10 o 1 17 0 584.81 547.43 88.85 o 2 17 0 3.58 14.33 60.19 o 3 17 0 422.86 438.52 85.98 o 4 17 0 1.79 25.80 63.05 o 5 17 0 0.10 -11.46 83.12 o 6 17 0 14.55 111.78 83.12 o 7 17 0 250.34 369.73 88.85 o 8 17 0 1.09 8.60 134.71 o 0 18 0 646.04 699.34 65.92 o 1 18 0 19.68 106.05 80.25 o 2 18 0 33.59 17.20 85.98 o 3 18 0 124.28 88.85 94.58 o 4 18 0 76.86 83.12 71.65 o 5 18 0 111.65 143.31 83.12 o 6 18 0 84.14 -11.46 174.83 o 7 18 0 2.40 -106.05 134.71 o 1 19 0 9.70 51.59 63.05 o 2 19 0 294.09 409.86 68.79 o 3 19 0 14.36 108.91 85.98 o 4 19 0 160.42 189.16 85.98 o 5 19 0 1.24 5.73 88.85 o 6 19 0 6.17 169.10 183.43 o 0 20 0 115.61 372.60 266.55 o 1 20 0 34.75 91.72 103.18 o 2 20 0 120.33 149.04 54.46 o 3 20 0 63.69 100.31 71.65 o 4 20 0 1.12 -22.93 77.39 o 5 20 0 178.00 252.22 117.51 o 1 21 0 5.94 5.73 74.52 o 2 21 0 0.09 42.99 103.18 o 3 21 0 38.68 74.52 71.65 o 4 21 0 5.54 68.79 103.18 o 0 22 0 205.42 306.68 77.39 o 1 22 0 91.90 183.43 114.65 o 2 22 0 38.51 108.91 149.04 o 3 22 0 3.30 45.86 91.72 o -9 0 1 13.81 8.60 60.19 o -7 0 1 940.21 928.63 34.39 o -5 0 1 2774.67 3055.29 128.98 o -3 0 1 1454.16 1453.13 25.80 o -1 0 1 2082.96 1487.52 226.42 o 1 0 1 30245.88 31642.06 232.16 o 3 0 1 988.97 1046.14 37.26 o 5 0 1 4920.05 5101.71 97.45 o 7 0 1 931.99 942.96 65.92 o 9 0 1 69.09 120.38 100.31 o 11 0 1 229.41 197.76 149.04 o -12 1 1 48.94 111.78 108.91 o -11 1 1 8.87 -2.87 114.65 o -10 1 1 119.23 74.52 37.26 o -9 1 1 38.29 108.91 54.46 o -8 1 1 21.25 57.32 80.25 o -7 1 1 760.69 736.59 54.46 o -6 1 1 260.67 206.36 34.39 o -5 1 1 937.76 974.48 31.53 o -4 1 1 1100.85 1117.79 71.65 o -3 1 1 5863.28 5643.41 151.90 o -2 1 1 2394.73 2407.55 117.51 o -1 1 1 6415.51 6637.95 392.66 o 0 1 1 91.52 2.87 5.73 o 1 1 1 416.00 427.05 31.53 o 2 1 1 12464.24 12226.90 206.36 o 3 1 1 3526.62 3705.90 137.57 o 4 1 1 996.01 948.69 25.80 o 5 1 1 3958.00 4167.35 203.50 o 6 1 1 612.18 633.41 34.39 o 7 1 1 2265.41 2161.06 108.91 o 8 1 1 259.30 212.09 42.99 o 9 1 1 1.44 5.73 71.65 o 10 1 1 21.42 45.86 54.46 o 11 1 1 6.18 17.20 68.79 o -12 2 1 58.76 263.68 174.83 o -11 2 1 1.98 45.86 106.05 o -10 2 1 955.44 730.86 266.55 o -9 2 1 0.14 48.72 117.51 o -8 2 1 288.12 349.67 60.19 o -7 2 1 74.07 88.85 40.13 o -6 2 1 421.60 406.99 28.66 o -5 2 1 2730.40 2725.69 117.51 o -4 2 1 55.78 48.72 22.93 o -3 2 1 397.46 381.20 48.72 o -2 2 1 7751.60 7374.55 515.90 o -1 2 1 552.05 587.56 22.93 o 0 2 1 15649.84 16233.75 705.07 o 1 2 1 10020.59 10401.18 427.05 o 2 2 1 427.39 306.68 51.59 o 3 2 1 3495.49 3149.88 117.51 o 4 2 1 4400.73 4184.55 111.78 o 5 2 1 192.45 174.83 22.93 o 6 2 1 3235.62 3192.87 85.98 o 7 2 1 255.20 243.62 48.72 o 8 2 1 29.27 42.99 51.59 o 9 2 1 56.21 68.79 57.32 o 10 2 1 423.02 355.40 77.39 o 11 2 1 19.11 60.19 103.18 o -12 3 1 80.70 123.24 171.97 o -11 3 1 92.54 111.78 71.65 o -10 3 1 21.57 11.46 88.85 o -9 3 1 98.03 25.80 85.98 o -8 3 1 862.54 808.25 108.91 o -7 3 1 597.25 527.37 68.79 o -6 3 1 546.11 490.11 42.99 o -5 3 1 216.69 206.36 71.65 o -4 3 1 8.34 40.13 48.72 o -3 3 1 16.02 34.39 37.26 o -2 3 1 10105.85 9415.23 816.85 o -1 3 1 1246.04 1220.97 34.39 o 0 3 1 5762.17 6265.36 352.53 o 1 3 1 16.55 -8.60 20.06 o 2 3 1 34296.83 32820.04 908.56 o 3 3 1 12258.29 12820.19 590.42 o 4 3 1 57.04 42.99 31.53 o 5 3 1 638.57 707.93 57.32 o 6 3 1 1152.47 1198.04 71.65 o 7 3 1 142.75 203.50 54.46 o 8 3 1 1005.36 1063.33 106.05 o 9 3 1 633.21 561.76 114.65 o 10 3 1 0.09 94.58 83.12 o 11 3 1 17.34 94.58 85.98 o -11 4 1 113.10 183.43 91.72 o -10 4 1 0.06 60.19 83.12 o -9 4 1 448.95 409.86 103.18 o -8 4 1 3.90 48.72 91.72 o -7 4 1 1311.09 1298.36 97.45 o -6 4 1 1164.79 1298.36 80.25 o -5 4 1 638.62 624.82 51.59 o -4 4 1 72.08 169.10 42.99 o -3 4 1 12050.74 12671.15 252.22 o -2 4 1 5407.53 5666.34 200.63 o -1 4 1 38006.06 38165.37 1593.57 o 0 4 1 4453.17 4517.02 42.99 o 1 4 1 114376.42 113891.34 2315.83 o 2 4 1 9125.03 9203.14 467.18 o 3 4 1 1367.26 1639.43 123.24 o 4 4 1 1291.94 1069.07 209.23 o 5 4 1 92.00 103.18 22.93 o 6 4 1 14.81 34.39 80.25 o 7 4 1 5.12 31.53 63.05 o 8 4 1 30.01 14.33 51.59 o 9 4 1 1354.16 1427.33 131.84 o 10 4 1 0.07 -31.53 140.44 o 11 4 1 225.39 223.56 103.18 o -11 5 1 31.18 42.99 88.85 o -10 5 1 6.18 -5.73 80.25 o -9 5 1 62.74 120.38 97.45 o -8 5 1 686.15 699.34 54.46 o -7 5 1 375.98 372.60 51.59 o -6 5 1 939.74 908.56 54.46 o -5 5 1 1157.21 1091.99 77.39 o -4 5 1 543.53 498.71 45.86 o -3 5 1 12030.26 10727.92 255.09 o -2 5 1 1852.41 1754.07 114.65 o -1 5 1 1883.78 1702.48 83.12 o 0 5 1 18054.43 17758.53 518.77 o 1 5 1 1133.78 1289.76 71.65 o 2 5 1 5693.24 4895.35 292.35 o 3 5 1 3015.07 3138.41 71.65 o 4 5 1 12.20 65.92 45.86 o 5 5 1 688.71 690.74 54.46 o 6 5 1 1695.87 1840.05 94.58 o 7 5 1 32.84 166.24 54.46 o 8 5 1 822.97 874.17 77.39 o 9 5 1 31.54 54.46 88.85 o 10 5 1 23.27 63.05 77.39 o 11 5 1 42.16 91.72 140.44 o -11 6 1 18.34 88.85 83.12 o -10 6 1 464.09 472.91 68.79 o -9 6 1 37.00 34.39 83.12 o -8 6 1 951.38 1143.59 117.51 o -7 6 1 26.92 88.85 51.59 o -6 6 1 301.03 280.88 74.52 o -5 6 1 808.07 922.89 65.92 o -4 6 1 3161.21 3158.47 111.78 o -3 6 1 2656.44 2444.81 103.18 o -2 6 1 2235.28 2315.83 154.77 o -1 6 1 1449.01 1241.03 91.72 o 0 6 1 2654.99 2645.44 149.04 o 1 6 1 2034.43 2433.34 123.24 o 2 6 1 8070.39 8354.76 349.67 o 3 6 1 1243.54 1117.79 60.19 o 4 6 1 22617.50 21023.05 461.45 o 5 6 1 788.98 891.37 63.05 o 6 6 1 5796.64 5626.21 217.83 o 7 6 1 282.59 223.56 63.05 o 8 6 1 12.74 28.66 65.92 o 9 6 1 75.15 97.45 68.79 o 10 6 1 226.99 361.13 120.38 o 11 6 1 2.63 200.63 154.77 o -11 7 1 19.76 111.78 100.31 o -10 7 1 0.03 -48.72 117.51 o -9 7 1 199.15 257.95 71.65 o -8 7 1 5.98 45.86 51.59 o -7 7 1 94.57 123.24 60.19 o -6 7 1 38.63 83.12 65.92 o -5 7 1 31.57 42.99 45.86 o -4 7 1 45.27 28.66 28.66 o -3 7 1 10070.44 8721.63 389.79 o -2 7 1 936.69 937.22 63.05 o -1 7 1 15077.22 14849.41 447.12 o 0 7 1 730.89 748.06 60.19 o 1 7 1 4707.38 5245.01 189.16 o 2 7 1 1173.25 1275.43 68.79 o 3 7 1 5284.83 5299.47 140.44 o 4 7 1 2615.88 2808.81 74.52 o 5 7 1 138.99 149.04 74.52 o 6 7 1 213.92 240.75 83.12 o 7 7 1 280.20 209.23 63.05 o 8 7 1 13.41 28.66 60.19 o 9 7 1 100.21 80.25 134.71 o 10 7 1 18.58 5.73 85.98 o 11 7 1 135.10 255.09 108.91 o -11 8 1 56.97 63.05 97.45 o -10 8 1 30.72 74.52 74.52 o -9 8 1 644.18 639.15 143.31 o -8 8 1 74.69 111.78 65.92 o -7 8 1 1.27 -25.80 57.32 o -6 8 1 58.37 40.13 91.72 o -5 8 1 2418.58 2009.16 146.17 o -4 8 1 1.14 22.93 57.32 o -3 8 1 1226.07 882.77 157.64 o -2 8 1 131.34 103.18 37.26 o -1 8 1 5209.50 4906.81 232.16 o 0 8 1 1442.44 1507.58 54.46 o 1 8 1 10787.88 11226.62 352.53 o 2 8 1 316.44 364.00 54.46 o 3 8 1 665.19 621.95 40.13 o 4 8 1 462.73 533.10 51.59 o 5 8 1 3241.65 3126.95 180.57 o 6 8 1 2235.09 2152.46 111.78 o 7 8 1 1.71 71.65 106.05 o 8 8 1 94.65 149.04 128.98 o 9 8 1 255.08 280.88 80.25 o 10 8 1 21.10 108.91 71.65 o 11 8 1 60.37 106.05 80.25 o -11 9 1 36.07 -88.85 352.53 o -10 9 1 6.71 131.84 85.98 o -9 9 1 69.46 108.91 143.31 o -8 9 1 534.17 547.43 131.84 o -7 9 1 10.99 54.46 83.12 o -6 9 1 392.11 427.05 71.65 o -5 9 1 415.40 398.39 68.79 o -4 9 1 18.46 20.06 45.86 o -3 9 1 180.35 200.63 42.99 o -2 9 1 4970.33 5044.39 186.30 o -1 9 1 565.52 613.35 51.59 o 0 9 1 156.45 137.57 37.26 o 1 9 1 684.41 604.75 48.72 o 2 9 1 18833.01 19234.59 822.58 o 3 9 1 11.70 11.46 48.72 o 4 9 1 2454.56 2370.29 103.18 o 5 9 1 866.41 768.12 60.19 o 6 9 1 256.33 372.60 91.72 o 7 9 1 78.02 123.24 57.32 o 8 9 1 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