#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181084 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216490.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_2216490_Fobs loop_ _publ_author_name 'Wang, Qiang' 'Wang, Da-Qi' 'Sun, Yu-Ying' _publ_section_title ; Di-\m-chlorido-1:2\k^2^Cl,2:3\k^2^Cl-tetrachlorido-1\kCl,2\k^2^Cl,3\kCl-bis[N,N''-bis(2-furylmethylene)diethylenetriamine]-1\k^3^N,N',N'';3\k^3^N,N',N''-tricopper(II) ; _journal_coeditor_code HB2633 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3010 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.048 _cell_angle_gamma 90.000 _cell_length_a 10.9456 _cell_length_b 7.5287 _cell_length_c 22.2476 _exptl_crystal_F_000 926.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file hb2633Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071026b in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.75 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 4398.43 4550.61 142.27 o 4 0 0 69.38 -2.65 38.46 o 6 0 0 9585.42 11093.86 323.54 o 8 0 0 4866.32 4538.60 183.62 o 10 0 0 1189.90 1233.15 166.47 o 12 0 0 26.89 23.47 94.61 o 0 1 0 55930.59 55344.46 484.96 o 1 1 0 93.86 108.58 39.89 o 2 1 0 6736.20 7515.19 113.25 o 3 1 0 723.00 823.48 28.38 o 4 1 0 1642.16 1559.52 55.45 o 5 1 0 3095.50 3063.81 80.19 o 6 1 0 3206.63 3334.58 93.66 o 7 1 0 173.35 156.53 39.12 o 8 1 0 418.13 422.24 49.48 o 9 1 0 87.57 81.91 40.02 o 10 1 0 1030.08 1228.98 118.22 o 11 1 0 498.35 481.33 89.11 o 12 1 0 191.82 105.22 70.31 o 0 2 0 1859.17 2292.61 104.72 o 1 2 0 393.09 222.13 39.23 o 2 2 0 2324.94 2187.73 68.57 o 3 2 0 462.51 410.18 35.01 o 4 2 0 1090.99 1160.68 47.11 o 5 2 0 4120.25 4229.86 114.11 o 6 2 0 519.55 592.61 49.19 o 7 2 0 46.81 73.34 38.06 o 8 2 0 79.22 135.60 42.62 o 9 2 0 824.54 766.86 64.05 o 10 2 0 260.06 321.27 56.55 o 11 2 0 396.72 463.14 86.11 o 12 2 0 195.66 248.69 79.79 o 0 3 0 934.90 925.86 91.36 o 1 3 0 1560.42 1765.03 82.84 o 2 3 0 1483.07 1401.31 75.14 o 3 3 0 3.12 0.10 29.62 o 4 3 0 175.91 116.63 34.56 o 5 3 0 1426.23 1377.36 67.31 o 6 3 0 314.20 296.53 43.35 o 7 3 0 86.56 82.14 38.61 o 8 3 0 1559.08 1576.73 83.34 o 9 3 0 859.85 881.74 73.88 o 10 3 0 149.38 117.11 48.21 o 11 3 0 5.85 94.19 66.39 o 12 3 0 1.50 10.78 68.25 o 0 4 0 956.09 756.50 104.72 o 1 4 0 552.60 643.08 63.44 o 2 4 0 2058.94 2250.21 109.53 o 3 4 0 2025.73 2023.51 104.56 o 4 4 0 672.19 619.54 55.96 o 5 4 0 1598.52 1693.37 86.66 o 6 4 0 123.40 140.50 44.40 o 7 4 0 344.81 336.18 54.21 o 8 4 0 1967.31 2190.79 99.07 o 9 4 0 52.63 43.22 47.94 o 10 4 0 4.93 35.44 47.97 o 11 4 0 0.16 55.70 64.21 o 0 5 0 933.44 888.30 118.80 o 1 5 0 375.41 472.64 66.87 o 2 5 0 176.05 207.67 58.34 o 3 5 0 4549.01 4826.85 712.99 o 4 5 0 5.26 5.59 38.03 o 5 5 0 341.94 301.29 54.28 o 6 5 0 155.52 201.94 57.70 o 7 5 0 1880.13 1963.22 107.15 o 8 5 0 24.41 -18.89 48.22 o 9 5 0 95.64 88.11 61.53 o 10 5 0 0.09 9.00 54.49 o 0 6 0 1186.89 1011.80 136.50 o 1 6 0 159.79 121.77 63.06 o 2 6 0 41.61 25.57 75.47 o 3 6 0 2372.32 2442.98 335.82 o 4 6 0 59.55 89.59 44.05 o 5 6 0 394.85 366.95 56.33 o 6 6 0 0.02 -15.45 44.13 o 7 6 0 614.17 640.17 76.22 o 8 6 0 344.41 176.22 110.13 o 9 6 0 33.90 8.94 61.32 o 0 7 0 197.59 190.30 100.02 o 1 7 0 36.66 60.01 53.42 o 2 7 0 107.60 157.29 70.88 o 3 7 0 2.93 -34.72 55.52 o 4 7 0 100.44 108.92 44.20 o 5 7 0 502.66 372.55 71.43 o 6 7 0 27.64 52.87 49.24 o 7 7 0 148.95 83.61 56.74 o 8 7 0 52.18 14.12 62.80 o 0 8 0 19.41 54.16 94.61 o 1 8 0 52.76 46.21 69.22 o 2 8 0 95.02 58.46 67.28 o 3 8 0 26.30 33.83 71.84 o 4 8 0 0.02 33.34 38.38 o 5 8 0 59.56 86.50 55.45 o -11 0 1 1.33 -7.22 93.52 o -9 0 1 2197.66 1949.28 114.71 o -7 0 1 1825.45 1721.94 96.63 o -5 0 1 10854.72 11127.80 524.31 o -3 0 1 49.13 26.78 27.39 o -1 0 1 1706.98 1564.66 59.04 o 1 0 1 22508.91 27025.13 207.45 o 3 0 1 173.16 162.87 42.33 o 5 0 1 11410.16 11717.19 206.81 o 7 0 1 23.56 -4.42 49.91 o 9 0 1 457.97 533.13 77.12 o 11 0 1 171.94 229.66 101.47 o -12 1 1 3.14 44.78 71.66 o -11 1 1 14.40 87.57 77.49 o -10 1 1 1132.52 1247.72 120.88 o -9 1 1 1012.00 1045.32 142.75 o -8 1 1 101.15 93.80 38.94 o -7 1 1 926.55 938.97 56.14 o -6 1 1 1055.19 927.91 53.03 o -5 1 1 4886.25 4892.93 82.81 o -4 1 1 4247.18 4320.55 65.98 o -3 1 1 305.10 328.34 24.85 o -2 1 1 427.64 317.30 26.64 o -1 1 1 1.66 37.86 25.86 o 0 1 1 13893.79 13368.43 528.65 o 1 1 1 41348.93 43065.02 551.43 o 2 1 1 14486.27 15974.69 348.94 o 3 1 1 3417.26 3374.68 68.18 o 4 1 1 1134.15 1088.61 49.39 o 5 1 1 12553.15 13160.61 161.66 o 6 1 1 237.84 248.47 40.05 o 7 1 1 149.06 147.92 40.52 o 8 1 1 60.13 55.81 39.26 o 9 1 1 544.41 578.79 58.43 o 10 1 1 43.79 76.09 43.61 o 11 1 1 585.15 686.49 96.50 o 12 1 1 185.24 222.29 74.77 o -12 2 1 122.89 132.15 79.80 o -11 2 1 467.57 450.23 91.35 o -10 2 1 560.64 598.38 92.12 o -9 2 1 606.43 518.56 60.47 o -8 2 1 98.76 115.61 38.57 o -7 2 1 74.73 43.62 41.80 o -6 2 1 456.43 504.50 33.79 o -5 2 1 203.52 216.65 26.05 o -4 2 1 9399.90 8939.56 186.39 o -3 2 1 327.74 375.99 33.11 o -2 2 1 2906.60 3112.55 118.08 o -1 2 1 4267.62 3969.59 96.65 o 0 2 1 1317.11 1145.64 58.71 o 1 2 1 501.73 544.72 38.89 o 2 2 1 2910.61 2813.84 63.52 o 3 2 1 19570.99 20670.39 180.60 o 4 2 1 1226.52 1344.81 55.10 o 5 2 1 2256.93 2314.38 74.77 o 6 2 1 3301.42 3334.93 166.94 o 7 2 1 107.55 69.07 36.02 o 8 2 1 12.68 17.11 38.38 o 9 2 1 139.67 164.00 46.69 o 10 2 1 143.24 200.88 51.17 o 11 2 1 582.35 699.11 130.36 o 12 2 1 77.68 129.83 77.44 o -12 3 1 292.60 300.54 82.59 o -11 3 1 106.52 91.93 71.29 o -10 3 1 23.73 -1.96 57.58 o -9 3 1 35.32 171.55 57.55 o -8 3 1 299.23 283.62 53.15 o -7 3 1 139.82 125.66 44.78 o -6 3 1 264.68 265.81 43.16 o -5 3 1 53.52 90.18 27.33 o -4 3 1 6329.57 6139.08 153.98 o -3 3 1 7052.55 7307.44 406.24 o -2 3 1 148.25 112.89 37.60 o -1 3 1 2141.66 2057.36 88.73 o 0 3 1 220.20 165.12 50.37 o 1 3 1 429.25 387.90 49.12 o 2 3 1 202.53 213.27 43.13 o 3 3 1 10911.40 10668.41 250.49 o 4 3 1 74.85 101.59 33.28 o 5 3 1 89.06 79.51 34.93 o 6 3 1 3664.32 3785.49 104.40 o 7 3 1 3.00 -10.00 36.61 o 8 3 1 3.94 21.55 40.42 o 9 3 1 1321.46 1331.58 82.46 o 10 3 1 1020.41 1010.02 83.33 o 11 3 1 1.12 46.60 61.46 o 12 3 1 71.48 149.09 101.65 o -11 4 1 1.68 -22.71 60.88 o -10 4 1 28.26 47.40 50.53 o -9 4 1 102.45 102.84 50.76 o -8 4 1 123.72 113.75 54.03 o -7 4 1 978.64 1090.49 80.26 o -6 4 1 3230.74 3208.01 121.80 o -5 4 1 1.61 -32.21 39.23 o -4 4 1 854.10 774.27 58.16 o -3 4 1 3995.97 3876.23 140.37 o -2 4 1 864.77 749.05 72.51 o -1 4 1 44.15 11.12 40.79 o 0 4 1 1149.09 1316.55 177.84 o 1 4 1 2273.84 2146.64 103.44 o 2 4 1 146.17 159.64 94.79 o 3 4 1 1322.97 1186.20 129.12 o 4 4 1 1185.93 1184.31 69.85 o 5 4 1 325.33 234.03 47.10 o 6 4 1 252.70 284.74 48.43 o 7 4 1 34.27 24.69 41.90 o 8 4 1 1322.38 1299.57 80.00 o 9 4 1 801.72 931.03 83.44 o 10 4 1 216.47 246.70 57.95 o 11 4 1 0.99 -2.42 58.56 o -10 5 1 72.06 102.02 60.30 o -9 5 1 3.33 23.40 56.52 o -8 5 1 82.03 93.40 69.19 o -7 5 1 20.28 36.13 50.84 o -6 5 1 2472.31 2494.94 112.68 o -5 5 1 15.22 73.54 113.20 o -4 5 1 1139.36 980.76 68.98 o -3 5 1 35.01 121.88 60.22 o -2 5 1 4103.90 4278.62 164.41 o -1 5 1 8.56 -4.00 44.41 o 0 5 1 79.47 68.11 46.83 o 1 5 1 524.71 472.22 68.17 o 2 5 1 10.93 73.61 47.66 o 3 5 1 489.61 661.36 108.51 o 4 5 1 2263.62 2212.07 128.26 o 5 5 1 102.48 75.11 43.64 o 6 5 1 76.54 96.77 51.44 o 7 5 1 0.75 -16.28 46.03 o 8 5 1 887.12 902.18 83.13 o 9 5 1 26.06 78.89 48.92 o 10 5 1 16.11 46.48 49.11 o -9 6 1 48.81 66.47 68.61 o -8 6 1 9.74 -54.62 51.57 o -7 6 1 664.31 661.60 78.60 o -6 6 1 587.62 575.34 71.29 o -5 6 1 116.19 211.40 50.42 o -4 6 1 501.77 527.32 154.01 o -3 6 1 67.68 74.00 64.53 o -2 6 1 1992.63 2210.34 137.87 o -1 6 1 156.05 197.42 61.85 o 0 6 1 1.84 -36.62 55.04 o 1 6 1 1166.29 1250.28 110.33 o 2 6 1 96.64 126.98 63.13 o 3 6 1 2.73 63.26 60.69 o 4 6 1 307.15 353.16 55.51 o 5 6 1 190.24 253.18 61.38 o 6 6 1 127.43 77.74 45.59 o 7 6 1 12.35 -6.52 50.56 o 8 6 1 214.04 213.29 61.56 o 9 6 1 128.97 62.76 67.01 o -8 7 1 1.87 -20.84 59.95 o -7 7 1 150.46 125.70 75.92 o -6 7 1 45.41 111.91 51.60 o -5 7 1 0.77 142.05 109.15 o -4 7 1 83.85 111.33 66.26 o -3 7 1 12.76 24.67 70.23 o -2 7 1 170.23 226.09 68.37 o -1 7 1 379.82 574.43 109.05 o 0 7 1 17.63 2.67 51.11 o 1 7 1 40.13 33.23 58.70 o 2 7 1 186.81 161.67 68.83 o 3 7 1 641.14 518.18 85.94 o 4 7 1 35.16 74.07 43.74 o 5 7 1 5.20 62.92 45.40 o 6 7 1 20.34 44.13 49.76 o 7 7 1 37.26 24.34 54.90 o 8 7 1 20.59 57.38 66.76 o -5 8 1 8.56 33.48 69.00 o -4 8 1 42.65 168.66 68.86 o -3 8 1 1.93 10.41 66.86 o -2 8 1 7.08 -4.74 66.12 o -1 8 1 146.34 321.28 83.30 o 0 8 1 155.43 132.76 70.06 o 1 8 1 47.40 48.76 68.92 o 2 8 1 135.27 90.67 70.62 o 3 8 1 283.44 210.32 82.16 o 4 8 1 38.97 83.98 50.95 o 5 8 1 9.79 27.96 67.20 o -12 0 2 263.23 378.07 133.61 o -10 0 2 1.15 50.19 99.30 o -8 0 2 3321.23 3213.19 143.72 o -6 0 2 14892.32 15513.10 409.85 o -4 0 2 44.82 23.65 26.37 o -2 0 2 1026.42 1057.23 45.75 o 0 0 2 2162.68 1592.44 53.80 o 2 0 2 47662.69 51632.80 355.80 o 4 0 2 616.93 708.19 60.29 o 6 0 2 6735.28 6852.85 175.17 o 8 0 2 599.07 625.18 79.67 o 10 0 2 278.26 250.56 65.98 o 12 0 2 479.67 545.26 135.41 o -12 1 2 28.73 35.31 71.88 o -11 1 2 34.26 49.64 72.55 o -10 1 2 118.14 164.60 72.19 o -9 1 2 1464.76 1409.44 133.86 o -8 1 2 3753.30 3493.01 140.26 o -7 1 2 870.52 897.44 54.17 o -6 1 2 1987.32 2112.43 83.56 o -5 1 2 699.21 675.84 35.22 o -4 1 2 3182.34 3252.04 57.37 o -3 1 2 3924.33 3756.13 188.31 o -2 1 2 4515.13 4255.04 120.47 o -1 1 2 3839.63 3641.92 115.98 o 0 1 2 1180.25 1115.69 29.03 o 1 1 2 2186.58 2152.69 43.49 o 2 1 2 40.04 7.17 27.76 o 3 1 2 18065.20 19905.75 318.65 o 4 1 2 4442.16 4826.03 91.20 o 5 1 2 17.39 -4.58 30.24 o 6 1 2 4492.72 4398.18 103.39 o 7 1 2 48.26 34.86 35.73 o 8 1 2 38.36 47.08 38.05 o 9 1 2 10.44 -25.47 38.91 o 10 1 2 2.79 13.34 37.35 o 11 1 2 131.11 128.32 60.30 o 12 1 2 437.82 535.39 90.69 o -12 2 2 8.80 75.21 77.87 o -11 2 2 68.18 43.06 66.13 o -10 2 2 381.43 508.84 89.36 o -9 2 2 131.72 163.57 46.82 o -8 2 2 131.29 96.22 39.03 o -7 2 2 952.16 817.05 57.56 o -6 2 2 229.95 196.47 28.81 o -5 2 2 753.39 685.21 37.73 o -4 2 2 1489.98 1555.29 46.75 o -3 2 2 4445.02 4224.03 134.96 o -2 2 2 8402.09 9465.39 332.57 o -1 2 2 6246.69 6614.28 129.35 o 0 2 2 4169.26 4352.41 122.05 o 1 2 2 7985.31 7371.30 124.05 o 2 2 2 5285.49 5501.47 86.55 o 3 2 2 2102.58 2012.64 60.92 o 4 2 2 12001.70 12169.26 399.34 o 5 2 2 2.11 10.09 27.34 o 6 2 2 5734.75 5782.14 133.74 o 7 2 2 1968.92 2070.28 128.63 o 8 2 2 628.45 666.98 60.37 o 9 2 2 29.27 69.86 42.14 o 10 2 2 1.28 30.68 42.93 o 11 2 2 277.85 248.63 73.13 o 12 2 2 281.10 413.61 88.53 o -12 3 2 2.48 66.90 68.04 o -11 3 2 19.82 83.56 102.91 o -10 3 2 488.80 557.98 90.06 o -9 3 2 4.06 0.00 43.58 o -8 3 2 92.62 33.39 49.18 o -7 3 2 208.23 235.06 45.60 o -6 3 2 676.49 659.53 70.15 o -5 3 2 2159.40 2097.79 66.35 o -4 3 2 679.72 570.51 52.90 o -3 3 2 2646.02 2636.41 231.64 o -2 3 2 1514.98 1556.88 82.55 o -1 3 2 491.34 535.88 57.05 o 0 3 2 48.55 54.97 38.44 o 1 3 2 3573.73 3277.69 105.81 o 2 3 2 46.72 54.31 32.63 o 3 3 2 547.20 467.66 42.03 o 4 3 2 4317.56 4040.05 136.71 o 5 3 2 11.57 -16.07 32.02 o 6 3 2 99.60 96.02 38.05 o 7 3 2 2808.74 3006.12 179.08 o 8 3 2 345.08 331.39 58.97 o 9 3 2 402.37 401.64 55.73 o 10 3 2 48.60 30.12 43.38 o 11 3 2 443.81 552.71 94.00 o 12 3 2 0.10 14.65 61.57 o -11 4 2 300.05 307.46 80.89 o -10 4 2 99.05 178.15 70.95 o -9 4 2 245.47 151.52 85.40 o -8 4 2 94.62 131.06 61.38 o -7 4 2 165.76 118.94 56.92 o -6 4 2 589.11 531.48 70.70 o -5 4 2 403.13 428.29 64.69 o -4 4 2 2561.47 2393.74 137.40 o -3 4 2 3437.93 3192.22 221.17 o -2 4 2 71.92 68.66 41.99 o -1 4 2 4469.00 4101.51 138.16 o 0 4 2 1096.38 1150.47 80.18 o 1 4 2 862.20 885.40 72.18 o 2 4 2 371.15 367.11 54.13 o 3 4 2 47.85 29.06 31.34 o 4 4 2 208.95 202.25 38.31 o 5 4 2 113.89 102.99 42.03 o 6 4 2 891.04 865.34 64.88 o 7 4 2 108.38 145.88 46.25 o 8 4 2 43.74 134.77 65.10 o 9 4 2 518.88 527.25 63.74 o 10 4 2 180.96 179.91 59.50 o 11 4 2 106.90 205.53 61.12 o -10 5 2 44.72 132.48 68.04 o -9 5 2 536.49 427.98 86.67 o -8 5 2 181.48 92.45 74.14 o -7 5 2 579.45 675.83 77.79 o -6 5 2 400.70 425.13 63.85 o -5 5 2 2862.63 3016.43 162.35 o -4 5 2 183.29 254.44 62.17 o -3 5 2 1550.13 1454.97 109.31 o -2 5 2 46.20 72.89 50.32 o -1 5 2 6574.97 6571.40 196.73 o 0 5 2 59.80 52.44 49.41 o 1 5 2 595.91 594.55 70.97 o 2 5 2 857.69 933.40 189.22 o 3 5 2 1072.36 826.21 77.70 o 4 5 2 8.21 -16.75 37.47 o 5 5 2 619.60 628.31 62.86 o 6 5 2 8.21 -5.10 59.27 o 7 5 2 24.53 -0.74 37.04 o 8 5 2 17.39 61.99 42.06 o 9 5 2 489.06 581.77 72.49 o 10 5 2 3.89 -28.26 46.02 o -9 6 2 5.88 5.68 66.77 o -8 6 2 31.67 60.42 78.18 o -7 6 2 4.74 35.03 105.44 o -6 6 2 894.28 877.25 79.39 o -5 6 2 78.72 137.77 45.14 o -4 6 2 57.25 79.22 63.85 o -3 6 2 804.01 751.53 94.08 o -2 6 2 544.66 480.52 105.26 o -1 6 2 2870.78 3081.14 159.20 o 0 6 2 868.77 882.24 94.28 o 1 6 2 6.10 22.17 52.70 o 2 6 2 1124.97 1292.82 131.26 o 3 6 2 249.96 264.70 70.02 o 4 6 2 232.67 252.88 48.74 o 5 6 2 766.61 923.51 80.98 o 6 6 2 12.78 3.66 47.53 o 7 6 2 128.68 125.95 55.55 o 8 6 2 77.58 52.01 53.63 o -8 7 2 28.36 -37.80 72.15 o -7 7 2 3.31 4.49 75.53 o -6 7 2 172.31 215.88 69.04 o -5 7 2 14.75 54.00 56.48 o -4 7 2 8.55 -43.06 55.34 o -3 7 2 44.37 39.18 58.91 o -2 7 2 130.87 132.14 64.29 o -1 7 2 731.79 787.58 133.97 o 0 7 2 642.14 749.95 97.66 o 1 7 2 16.82 0.89 58.74 o 2 7 2 0.55 43.10 59.92 o 3 7 2 107.07 118.38 60.37 o 4 7 2 465.01 505.37 65.74 o 5 7 2 0.91 8.51 55.87 o 6 7 2 27.95 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