#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210507.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_2210507_Fobs loop_ _publ_author_name 'Liu, Hui' 'Gu, Wu' 'Tong, Xiao-Lan' 'Kou, Ying-Ying' 'Yan, Shi-Ping' _publ_section_title ; \m-Oxalato-bis[(1,4,8,11-tetraazacyclotetradecane)nickel(II)] bis(perchlorate) hemihydrate ; _journal_coeditor_code BI2062 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2704 _journal_page_last m2705 _journal_volume 62 _journal_year 2006 _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 104.513 _cell_angle_gamma 90.000 _cell_length_a 8.8538 _cell_length_b 13.3497 _cell_length_c 15.2446 _exptl_crystal_F_000 854.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file bi2062Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051216A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.96 _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 1893.16 2588.96 69.67 o 4 0 0 2354.59 2255.26 81.50 o 6 0 0 135.23 258.25 59.25 o 8 0 0 793.93 932.78 98.94 o 10 0 0 154.41 130.19 83.03 o 1 1 0 7915.52 9060.37 130.16 o 2 1 0 12321.62 13004.86 188.39 o 3 1 0 9239.41 8827.57 138.98 o 4 1 0 5439.08 5703.93 103.88 o 5 1 0 73.58 135.15 30.45 o 6 1 0 3.60 -1.59 32.57 o 7 1 0 782.83 794.44 55.77 o 8 1 0 409.58 333.15 53.86 o 9 1 0 464.87 426.40 65.93 o 10 1 0 194.47 217.43 49.61 o 1 2 0 26145.31 27290.57 314.51 o 2 2 0 547.91 666.09 18.16 o 3 2 0 1.40 13.37 16.69 o 4 2 0 1104.24 986.76 40.69 o 5 2 0 2139.78 2304.52 64.00 o 6 2 0 760.05 680.92 56.66 o 7 2 0 21.06 12.17 40.72 o 8 2 0 110.96 98.53 36.12 o 9 2 0 1182.16 1159.11 63.70 o 10 2 0 2.78 -77.39 97.81 o 1 3 0 4895.56 4624.01 53.28 o 2 3 0 1087.27 1113.02 20.00 o 3 3 0 2830.60 2744.50 41.69 o 4 3 0 295.80 396.21 25.54 o 5 3 0 2161.18 2010.88 113.20 o 6 3 0 14.28 13.92 34.36 o 7 3 0 14.15 -27.43 29.87 o 8 3 0 2.92 -9.80 34.15 o 9 3 0 578.29 582.64 53.87 o 10 3 0 19.53 -13.00 76.23 o 0 4 0 34210.86 37076.31 520.29 o 1 4 0 929.35 1053.46 37.16 o 2 4 0 1394.29 1722.25 25.93 o 3 4 0 1947.40 1816.52 29.11 o 4 4 0 420.93 478.61 24.36 o 5 4 0 261.40 262.72 47.33 o 6 4 0 56.49 39.66 35.89 o 7 4 0 741.99 698.40 43.84 o 8 4 0 234.88 272.90 41.81 o 9 4 0 225.57 170.81 44.78 o 1 5 0 404.40 386.46 37.24 o 2 5 0 2205.40 2403.42 32.58 o 3 5 0 1535.01 1703.93 29.25 o 4 5 0 5308.59 5106.78 70.42 o 5 5 0 1353.77 1354.68 38.58 o 6 5 0 319.44 309.90 34.66 o 7 5 0 71.35 59.39 33.76 o 8 5 0 412.67 490.73 56.16 o 9 5 0 0.06 -46.27 41.40 o 0 6 0 20832.00 22519.58 271.12 o 1 6 0 807.66 851.68 40.06 o 2 6 0 5478.57 5676.59 88.56 o 3 6 0 5.57 -9.39 11.97 o 4 6 0 0.17 13.17 15.70 o 5 6 0 178.16 225.50 26.09 o 6 6 0 2863.01 2908.99 67.71 o 7 6 0 4.04 -6.36 31.45 o 8 6 0 234.74 264.68 45.31 o 9 6 0 151.43 156.70 46.59 o 1 7 0 95.16 42.36 14.47 o 2 7 0 2454.15 2447.57 42.91 o 3 7 0 4191.95 4517.20 56.07 o 4 7 0 1701.75 1900.82 36.85 o 5 7 0 3117.40 3033.41 57.05 o 6 7 0 0.68 -37.96 25.31 o 7 7 0 66.20 6.06 45.15 o 8 7 0 178.87 201.13 56.30 o 9 7 0 246.95 312.58 65.33 o 0 8 0 756.24 716.37 45.54 o 1 8 0 3839.03 4096.56 74.50 o 2 8 0 32.41 31.67 17.87 o 3 8 0 742.10 798.35 31.35 o 4 8 0 6.48 -7.01 26.23 o 5 8 0 1174.79 1173.71 62.85 o 6 8 0 54.99 49.41 34.69 o 7 8 0 827.62 879.54 65.13 o 8 8 0 86.32 121.33 58.81 o 1 9 0 4.73 -10.12 22.48 o 2 9 0 1.69 14.71 19.11 o 3 9 0 1459.37 1431.95 54.45 o 4 9 0 2459.31 2508.01 62.27 o 5 9 0 297.17 319.75 44.18 o 6 9 0 17.61 3.52 35.50 o 7 9 0 0.03 -59.08 39.39 o 8 9 0 62.16 41.27 67.24 o 0 10 0 802.18 862.87 58.67 o 1 10 0 329.12 312.59 42.00 o 2 10 0 340.07 409.31 68.19 o 3 10 0 118.89 179.13 41.74 o 4 10 0 243.48 228.54 42.68 o 5 10 0 106.27 100.85 60.22 o 6 10 0 377.07 464.84 47.63 o 7 10 0 169.27 84.74 46.28 o 1 11 0 27.93 -37.64 26.20 o 2 11 0 1126.62 1129.42 75.58 o 3 11 0 0.87 -6.94 39.35 o 4 11 0 710.20 656.83 59.15 o 5 11 0 66.86 50.86 44.30 o 6 11 0 398.75 333.93 68.40 o 7 11 0 90.41 -9.04 78.87 o 0 12 0 1343.02 1461.24 74.19 o 1 12 0 710.86 855.23 53.32 o 2 12 0 191.71 167.98 45.97 o 3 12 0 3.11 33.04 41.08 o 4 12 0 128.06 83.81 71.61 o 5 12 0 102.25 76.97 51.01 o 6 12 0 130.76 45.78 69.14 o 1 13 0 93.36 107.99 41.33 o 2 13 0 150.18 137.39 49.63 o 3 13 0 1136.19 974.05 65.41 o 4 13 0 9.96 -44.91 46.03 o 5 13 0 522.38 478.78 65.61 o 0 14 0 324.42 340.42 90.13 o 1 14 0 895.15 946.53 81.15 o 2 14 0 104.37 137.27 46.09 o 3 14 0 62.18 -12.65 97.15 o 4 14 0 9.51 -75.95 50.63 o 1 15 0 6.37 -14.80 59.63 o 2 15 0 323.13 390.02 59.48 o 3 15 0 157.89 162.28 72.57 o -9 0 1 877.47 931.93 63.85 o -7 0 1 402.19 491.33 72.54 o -5 0 1 1401.46 1573.41 75.60 o -3 0 1 16039.62 15991.27 330.53 o -1 0 1 11639.96 11737.95 235.32 o 1 0 1 806.60 585.11 24.19 o 3 0 1 2373.78 2511.64 77.88 o 5 0 1 6443.15 6463.82 172.67 o 7 0 1 102.74 216.58 67.17 o 9 0 1 134.82 33.23 75.23 o -10 1 1 2.07 -49.83 60.93 o -9 1 1 111.59 165.20 40.52 o -8 1 1 263.93 264.63 38.67 o -7 1 1 127.73 137.02 43.59 o -6 1 1 1329.65 1322.70 56.74 o -5 1 1 9222.13 9165.82 156.06 o -4 1 1 896.30 928.67 38.92 o -3 1 1 1109.42 1088.35 42.49 o -2 1 1 3136.42 3298.27 98.21 o -1 1 1 21943.94 23249.64 324.23 o 0 1 1 13897.83 13509.01 344.08 o 1 1 1 19339.10 18775.37 720.10 o 2 1 1 1960.72 1666.53 38.38 o 3 1 1 1040.59 1393.25 58.62 o 4 1 1 1408.18 1220.29 45.44 o 5 1 1 108.96 76.68 28.31 o 6 1 1 4.31 1.04 33.73 o 7 1 1 669.80 792.05 66.42 o 8 1 1 1677.77 1590.90 71.98 o 9 1 1 323.58 235.68 63.47 o 10 1 1 34.64 -51.79 57.91 o -10 2 1 342.50 413.05 52.40 o -9 2 1 57.61 126.04 45.41 o -8 2 1 399.40 403.29 55.36 o -7 2 1 355.98 403.73 39.50 o -6 2 1 5.22 -23.64 27.22 o -5 2 1 1.07 -8.37 22.60 o -4 2 1 8146.80 7788.10 107.35 o -3 2 1 2.23 0.89 13.29 o -2 2 1 3476.12 3915.27 78.41 o -1 2 1 2261.02 2225.55 28.08 o 0 2 1 322.41 210.64 16.95 o 1 2 1 378.59 302.04 13.74 o 2 2 1 2603.48 3180.01 41.64 o 3 2 1 1238.05 1140.68 38.51 o 4 2 1 3394.89 3722.10 77.76 o 5 2 1 240.33 347.23 36.69 o 6 2 1 2639.99 2752.29 79.25 o 7 2 1 200.19 227.61 46.63 o 8 2 1 68.48 38.20 75.14 o 9 2 1 1.27 3.72 70.64 o -10 3 1 48.91 -27.90 62.04 o -9 3 1 10.86 4.36 39.72 o -8 3 1 435.37 499.82 44.86 o -7 3 1 160.35 218.59 35.95 o -6 3 1 958.84 1104.65 44.52 o -5 3 1 2952.44 2831.66 58.34 o -4 3 1 1114.49 1114.10 34.18 o -3 3 1 311.57 385.88 18.32 o -2 3 1 32.30 52.11 10.60 o -1 3 1 9524.38 10584.54 314.00 o 0 3 1 4481.34 4597.82 74.79 o 1 3 1 15604.34 17662.00 197.37 o 2 3 1 1232.31 1263.57 26.96 o 3 3 1 339.89 461.11 19.73 o 4 3 1 746.83 913.73 39.81 o 5 3 1 15.59 -20.47 25.97 o 6 3 1 204.36 253.08 46.78 o 7 3 1 215.40 178.58 44.61 o 8 3 1 1354.79 1417.93 70.21 o 9 3 1 141.49 157.60 44.12 o -9 4 1 204.44 189.06 43.99 o -8 4 1 876.20 836.91 49.29 o -7 4 1 93.87 104.96 32.83 o -6 4 1 1759.61 1862.90 54.11 o -5 4 1 85.72 125.97 25.19 o -4 4 1 462.38 498.45 24.39 o -3 4 1 1278.59 1219.31 27.43 o -2 4 1 721.30 730.51 19.75 o -1 4 1 5617.65 5810.29 123.83 o 0 4 1 6436.11 6436.66 133.19 o 1 4 1 2454.85 2466.82 31.97 o 2 4 1 442.03 404.97 15.50 o 3 4 1 611.04 600.20 19.54 o 4 4 1 2674.42 2493.97 51.37 o 5 4 1 2661.14 2774.93 72.39 o 6 4 1 100.76 95.49 39.28 o 7 4 1 41.87 22.46 37.68 o 8 4 1 183.06 236.56 41.05 o 9 4 1 77.00 31.33 42.53 o -9 5 1 200.56 235.43 46.19 o -8 5 1 728.73 768.21 48.35 o -7 5 1 405.99 480.99 41.67 o -6 5 1 72.63 5.63 33.67 o -5 5 1 2393.95 2684.85 51.45 o -4 5 1 117.91 99.62 18.32 o -3 5 1 1145.42 1091.88 23.07 o -2 5 1 1768.44 1883.43 27.28 o -1 5 1 696.26 752.11 21.26 o 0 5 1 79.55 115.80 12.32 o 1 5 1 25367.23 26921.34 245.37 o 2 5 1 563.40 601.93 18.33 o 3 5 1 1703.01 1687.43 30.03 o 4 5 1 31.89 31.30 15.44 o 5 5 1 684.80 576.84 35.32 o 6 5 1 79.76 78.80 31.10 o 7 5 1 348.41 458.62 42.22 o 8 5 1 1.10 -1.16 37.07 o 9 5 1 718.54 784.58 55.50 o -9 6 1 692.26 794.60 97.20 o -8 6 1 17.49 1.46 54.21 o -7 6 1 233.68 246.84 36.87 o -6 6 1 0.03 -8.62 32.97 o -5 6 1 1869.64 1938.28 45.49 o -4 6 1 2.94 -1.82 17.17 o -3 6 1 3014.45 3030.28 40.80 o -2 6 1 1292.18 1370.20 33.98 o -1 6 1 8859.30 9035.58 103.77 o 0 6 1 7002.50 6730.48 74.43 o 1 6 1 79.71 76.99 11.99 o 2 6 1 27.99 24.40 11.12 o 3 6 1 4977.98 5035.41 60.25 o 4 6 1 2711.60 2626.04 42.55 o 5 6 1 1660.51 1598.58 42.25 o 6 6 1 57.22 90.94 38.05 o 7 6 1 97.20 57.24 34.71 o 8 6 1 24.51 38.79 40.60 o 9 6 1 8.81 -1.03 44.13 o -9 7 1 0.28 -76.02 101.31 o -8 7 1 654.13 849.48 70.87 o -7 7 1 205.84 144.00 48.14 o -6 7 1 811.79 811.54 38.06 o -5 7 1 523.62 552.27 32.22 o -4 7 1 730.69 712.82 25.93 o -3 7 1 477.34 456.24 20.41 o -2 7 1 700.95 649.47 25.63 o -1 7 1 630.36 643.46 24.59 o 0 7 1 9483.62 9874.68 104.48 o 1 7 1 7804.41 8339.30 99.72 o 2 7 1 5308.70 4950.89 58.48 o 3 7 1 11.04 15.12 14.40 o 4 7 1 5.20 -11.27 20.63 o 5 7 1 8.98 -32.96 21.97 o 6 7 1 179.98 141.42 28.84 o 7 7 1 68.36 47.20 33.81 o 8 7 1 870.41 1020.17 86.79 o -8 8 1 882.84 965.41 75.53 o -7 8 1 205.74 75.09 89.57 o -6 8 1 470.23 530.55 62.93 o -5 8 1 124.26 169.54 34.74 o -4 8 1 1122.85 1065.31 43.01 o -3 8 1 3.99 29.05 18.91 o -2 8 1 1617.48 1454.27 35.74 o -1 8 1 1200.14 1174.51 31.87 o 0 8 1 1817.63 1690.61 34.44 o 1 8 1 441.11 483.04 20.95 o 2 8 1 139.28 149.09 15.20 o 3 8 1 123.52 131.79 17.64 o 4 8 1 3954.68 3925.56 56.48 o 5 8 1 121.45 90.48 33.44 o 6 8 1 104.49 45.81 35.56 o 7 8 1 16.88 -20.75 45.73 o 8 8 1 57.47 -37.97 54.42 o -8 9 1 208.91 124.50 58.83 o -7 9 1 405.74 391.69 47.42 o -6 9 1 298.82 244.28 40.43 o -5 9 1 225.07 165.17 34.53 o -4 9 1 478.87 570.57 40.80 o -3 9 1 414.82 365.53 33.68 o -2 9 1 269.23 314.51 24.67 o -1 9 1 116.97 158.53 26.81 o 0 9 1 330.06 400.60 29.32 o 1 9 1 1070.30 1105.59 50.07 o 2 9 1 1107.57 1036.03 43.64 o 3 9 1 331.96 270.62 29.41 o 4 9 1 9.23 13.73 28.69 o 5 9 1 1021.22 1032.11 48.83 o 6 9 1 13.49 14.34 37.84 o 7 9 1 7.15 -38.51 49.77 o 8 9 1 355.78 378.80 65.73 o -8 10 1 76.39 1.89 58.60 o -7 10 1 39.74 28.60 42.41 o -6 10 1 19.70 -26.41 37.43 o -5 10 1 480.98 427.77 40.94 o -4 10 1 30.71 -28.96 37.31 o -3 10 1 434.22 534.78 50.81 o -2 10 1 642.61 711.34 53.41 o -1 10 1 2277.40 2257.52 99.92 o 0 10 1 589.45 704.39 39.01 o 1 10 1 176.46 243.20 37.41 o 2 10 1 37.21 25.92 30.99 o 3 10 1 818.35 794.65 91.36 o 4 10 1 6.72 -9.55 37.95 o 5 10 1 584.04 593.20 87.63 o 6 10 1 571.09 659.10 119.73 o 7 10 1 47.03 9.66 44.89 o -7 11 1 338.41 318.83 64.57 o -6 11 1 47.68 93.90 89.57 o -5 11 1 965.72 884.18 64.12 o -4 11 1 11.49 -9.95 42.15 o -3 11 1 653.44 681.44 55.83 o -2 11 1 1309.55 1208.12 64.63 o -1 11 1 866.91 956.20 43.77 o 0 11 1 495.59 647.87 40.40 o 1 11 1 1184.98 1358.07 48.06 o 2 11 1 124.42 117.85 32.45 o 3 11 1 217.93 308.11 46.36 o 4 11 1 222.08 227.60 59.92 o 5 11 1 7.14 -64.68 43.12 o 6 11 1 20.41 -43.02 51.23 o 7 11 1 596.74 578.74 109.07 o -6 12 1 4.44 -88.33 97.76 o -5 12 1 183.78 174.19 57.76 o -4 12 1 136.96 88.60 51.45 o -3 12 1 1716.24 1650.11 74.48 o -2 12 1 832.33 844.61 70.32 o -1 12 1 61.98 31.44 34.70 o 0 12 1 945.25 990.96 47.18 o 1 12 1 65.07 93.69 30.16 o 2 12 1 27.12 -22.29 39.68 o 3 12 1 217.91 211.38 49.23 o 4 12 1 1077.56 956.36 63.45 o 5 12 1 886.62 828.15 95.73 o 6 12 1 117.30 61.92 118.80 o -5 13 1 78.37 16.98 53.21 o -4 13 1 972.58 850.53 71.38 o -3 13 1 5.75 -7.41 47.21 o -2 13 1 205.45 216.41 86.09 o -1 13 1 254.79 310.72 83.35 o 0 13 1 672.19 867.98 59.09 o 1 13 1 64.06 36.82 48.81 o 2 13 1 1373.16 1328.85 85.45 o 3 13 1 2.00 -70.40 46.93 o 4 13 1 169.97 193.61 93.32 o 5 13 1 59.38 -12.86 73.62 o -4 14 1 189.19 184.34 96.32 o -3 14 1 168.42 103.99 101.10 o -2 14 1 888.57 981.31 109.68 o -1 14 1 199.18 302.30 52.05 o 0 14 1 61.96 10.60 53.87 o 1 14 1 94.76 90.67 58.59 o 2 14 1 34.15 18.29 42.40 o 3 14 1 86.15 72.96 51.27 o 4 14 1 355.01 382.67 63.50 o -3 15 1 122.55 58.87 58.82 o -2 15 1 41.20 27.11 60.96 o -1 15 1 441.49 477.10 171.07 o 0 15 1 50.70 37.65 62.24 o 1 15 1 170.87 154.51 65.16 o 2 15 1 33.33 79.14 65.63 o 3 15 1 70.18 3.45 49.04 o -10 0 2 480.00 503.54 95.88 o -8 0 2 110.66 145.23 41.19 o -6 0 2 5111.48 4795.31 147.14 o -4 0 2 1846.79 1972.00 50.57 o -2 0 2 644.50 705.78 36.18 o 0 0 2 328.93 242.68 20.01 o 2 0 2 30826.78 33208.66 652.39 o 4 0 2 14120.08 13550.38 297.75 o 6 0 2 25.99 45.18 48.98 o 8 0 2 1572.90 1472.01 99.76 o -10 1 2 243.34 316.78 61.89 o -9 1 2 894.78 928.68 52.37 o -8 1 2 860.05 927.89 41.94 o -7 1 2 345.12 426.53 48.95 o -6 1 2 1301.14 1295.57 45.74 o -5 1 2 684.74 688.41 32.97 o -4 1 2 406.26 392.54 23.90 o -3 1 2 595.06 608.84 57.79 o -2 1 2 1139.42 1083.32 24.81 o -1 1 2 94.51 126.94 10.38 o 0 1 2 26489.90 26053.20 419.37 o 1 1 2 10677.72 11016.03 131.79 o 2 1 2 950.81 1053.14 26.60 o 3 1 2 224.28 195.99 22.11 o 4 1 2 4030.34 4045.56 83.11 o 5 1 2 4887.49 4795.24 100.21 o 6 1 2 1864.67 1920.41 68.39 o 7 1 2 502.57 603.04 55.37 o 8 1 2 106.13 130.56 52.25 o 9 1 2 81.99 21.57 61.77 o -10 2 2 23.83 -7.10 44.57 o -9 2 2 126.22 66.86 39.54 o -8 2 2 22.45 -18.76 51.93 o -7 2 2 1696.60 1691.51 54.54 o -6 2 2 297.87 322.34 31.93 o -5 2 2 2924.52 2673.19 55.19 o -4 2 2 1092.29 1100.14 33.26 o -3 2 2 7.38 -4.45 11.09 o -2 2 2 75.57 75.83 10.87 o -1 2 2 4010.66 4056.47 76.54 o 0 2 2 3361.69 3591.20 147.45 o 1 2 2 3749.81 3463.70 49.92 o 2 2 2 2544.55 2486.61 36.19 o 3 2 2 27811.91 28383.48 402.90 o 4 2 2 23.47 3.06 21.82 o 5 2 2 8.33 7.57 27.19 o 6 2 2 66.68 70.76 34.99 o 7 2 2 177.29 202.54 54.38 o 8 2 2 46.51 -1.02 45.51 o 9 2 2 662.31 569.85 67.60 o -10 3 2 1.90 -66.46 44.31 o -9 3 2 922.46 891.71 54.86 o -8 3 2 150.23 137.97 43.83 o -7 3 2 354.32 365.60 38.02 o -6 3 2 47.94 71.87 27.06 o -5 3 2 3.06 -5.09 20.45 o -4 3 2 2493.80 2398.13 47.89 o -3 3 2 154.38 189.77 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