#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016800.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_2016800_Fobs loop_ _publ_author_name 'Li, Rongqing' 'Zhao, Pusu' 'Tang, Guodong' 'Tang, Xiaoling' _publ_section_title ; Di-\m-chlorido-bis({2-[1-(2-pyridylethylimino)ethyl]pyrrolato-\k^3^N,N',N''}copper(II)) ; _journal_coeditor_code GD3235 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m339 _journal_page_last m341 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.973 _cell_angle_beta 93.386 _cell_angle_gamma 92.464 _cell_length_a 8.1218 _cell_length_b 8.4121 _cell_length_c 9.2397 _exptl_crystal_F_000 318.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file gd3235Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _L0701' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.93 _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, -z' 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 5.22 27.31 6.26 o 3 0 0 31.11 19.51 3.70 o 4 0 0 8.35 25.38 4.10 o 5 0 0 959.23 948.68 27.19 o 6 0 0 723.62 759.49 20.06 o 7 0 0 119.47 136.19 16.12 o 8 0 0 67.12 46.58 14.19 o 9 0 0 58.63 55.56 13.25 o -9 1 0 101.02 108.91 16.77 o -8 1 0 119.54 101.59 10.95 o -7 1 0 98.15 114.46 10.51 o -6 1 0 713.17 761.06 19.56 o -5 1 0 487.38 493.46 14.56 o -4 1 0 50.50 79.72 6.58 o -3 1 0 16.67 19.08 3.12 o -2 1 0 2073.78 2074.84 43.67 o -1 1 0 1182.44 1163.07 9.68 o 1 1 0 6418.84 6205.98 52.67 o 2 1 0 568.40 560.86 15.14 o 3 1 0 1510.20 1442.75 26.76 o 4 1 0 2611.42 2636.65 38.39 o 5 1 0 2356.08 2389.19 37.49 o 6 1 0 310.42 315.23 13.89 o 7 1 0 9.30 10.09 12.69 o 8 1 0 2.07 12.72 7.27 o 9 1 0 16.25 17.51 11.10 o -9 2 0 140.23 179.34 20.06 o -8 2 0 1.03 9.74 6.99 o -7 2 0 47.26 44.71 7.32 o -6 2 0 200.94 208.64 11.51 o -5 2 0 38.39 46.75 5.16 o -4 2 0 294.86 342.91 10.88 o -3 2 0 735.01 736.02 13.14 o -2 2 0 5276.72 5268.23 34.20 o -1 2 0 3190.59 3151.60 29.45 o 0 2 0 917.90 867.97 15.55 o 1 2 0 177.76 233.85 9.62 o 2 2 0 657.67 555.28 12.96 o 3 2 0 2609.17 2458.91 49.83 o 4 2 0 2128.22 2209.82 34.38 o 5 2 0 1818.03 1894.23 32.27 o 6 2 0 409.65 365.91 29.15 o 7 2 0 0.92 4.01 18.83 o 8 2 0 9.16 -5.84 8.79 o 9 2 0 61.31 33.79 12.06 o -9 3 0 47.93 42.45 13.13 o -8 3 0 9.27 6.78 5.25 o -7 3 0 217.92 197.71 11.81 o -6 3 0 54.16 62.64 6.75 o -5 3 0 48.72 39.76 5.81 o -4 3 0 23.50 16.75 4.81 o -3 3 0 487.77 439.43 9.54 o -2 3 0 3973.32 4032.16 83.36 o -1 3 0 1675.42 1521.17 26.23 o 0 3 0 502.74 449.99 17.52 o 1 3 0 73.44 83.27 6.60 o 2 3 0 929.76 866.89 17.81 o 3 3 0 4601.91 4805.49 41.77 o 4 3 0 2172.50 2178.18 29.44 o 5 3 0 1369.48 1392.71 30.82 o 6 3 0 47.13 74.24 12.87 o 7 3 0 26.18 18.16 7.91 o 8 3 0 34.20 17.75 23.45 o 9 3 0 11.40 7.92 16.13 o -9 4 0 3.59 22.61 6.38 o -8 4 0 48.04 31.72 8.12 o -7 4 0 2.37 5.43 5.13 o -6 4 0 85.99 77.93 7.77 o -5 4 0 23.42 16.95 5.85 o -4 4 0 207.25 211.08 8.25 o -3 4 0 818.92 783.16 13.34 o -2 4 0 371.04 302.42 14.23 o -1 4 0 397.04 367.21 25.64 o 0 4 0 482.00 486.30 10.23 o 1 4 0 369.09 377.85 11.71 o 2 4 0 334.87 286.30 11.35 o 3 4 0 3370.60 3383.14 41.18 o 4 4 0 1486.45 1571.19 30.44 o 5 4 0 466.81 426.58 18.42 o 6 4 0 305.82 291.52 42.64 o 7 4 0 10.87 18.39 11.71 o 8 4 0 241.01 249.09 24.72 o -8 5 0 37.24 19.81 9.40 o -7 5 0 416.07 362.73 24.35 o -6 5 0 301.71 282.15 12.97 o -5 5 0 23.90 22.43 4.20 o -4 5 0 74.40 71.76 5.62 o -3 5 0 665.99 675.70 10.09 o -2 5 0 628.38 571.35 21.56 o -1 5 0 392.36 391.88 18.79 o 0 5 0 415.48 427.97 10.22 o 1 5 0 623.20 668.35 18.78 o 2 5 0 1262.32 1270.83 21.79 o 3 5 0 1789.13 1837.43 69.03 o 4 5 0 583.78 611.42 19.00 o 5 5 0 100.54 120.33 17.94 o 6 5 0 132.71 163.56 19.12 o 7 5 0 233.28 231.55 27.75 o 8 5 0 414.47 398.92 35.59 o -8 6 0 114.72 96.57 16.33 o -7 6 0 200.56 192.73 13.95 o -6 6 0 175.91 176.59 11.15 o -5 6 0 237.18 219.51 12.78 o -4 6 0 12.35 4.23 6.67 o -3 6 0 20.85 13.07 6.84 o -2 6 0 3.63 11.42 7.86 o -1 6 0 22.88 17.97 11.34 o 0 6 0 474.77 509.93 12.33 o 1 6 0 1781.84 1912.94 24.82 o 2 6 0 805.59 792.02 33.51 o 3 6 0 738.64 793.77 29.34 o 4 6 0 63.01 47.25 10.67 o 5 6 0 16.21 8.32 7.22 o 6 6 0 359.57 409.32 37.09 o 7 6 0 521.56 559.03 37.39 o -7 7 0 267.46 219.29 22.61 o -6 7 0 81.76 74.47 27.19 o -5 7 0 102.41 102.75 21.51 o -4 7 0 0.38 3.34 13.86 o -3 7 0 1.69 10.44 3.63 o -2 7 0 0.25 22.80 11.10 o -1 7 0 7.97 15.21 6.94 o 0 7 0 23.16 8.98 11.15 o 1 7 0 371.50 390.15 18.29 o 2 7 0 471.28 480.35 18.10 o 3 7 0 60.20 59.51 13.07 o 4 7 0 28.47 20.38 7.22 o 5 7 0 139.71 158.63 43.84 o 6 7 0 375.96 388.93 66.42 o -6 8 0 15.73 16.76 11.25 o -5 8 0 11.77 26.33 15.00 o -4 8 0 95.14 105.92 21.73 o -3 8 0 54.07 12.56 12.27 o -2 8 0 46.39 77.12 22.10 o -1 8 0 151.80 120.37 21.73 o 0 8 0 408.99 433.51 41.50 o 1 8 0 36.25 36.50 5.95 o 2 8 0 28.37 17.68 5.96 o 3 8 0 39.09 21.83 11.43 o 4 8 0 26.48 23.50 13.31 o 5 8 0 167.13 171.62 23.08 o -4 9 0 63.55 67.54 21.87 o -3 9 0 137.12 169.21 29.14 o -2 9 0 92.98 81.15 22.47 o -1 9 0 28.65 36.75 21.60 o 0 9 0 129.91 131.31 23.86 o 1 9 0 13.16 4.51 5.89 o 2 9 0 0.70 5.85 4.36 o 3 9 0 102.84 101.80 15.18 o 4 9 0 288.63 348.33 31.05 o -1 10 0 42.64 11.52 17.95 o 0 10 0 0.38 38.26 15.80 o 1 10 0 4.69 -1.74 17.60 o -1 -10 1 74.51 63.00 26.54 o 0 -10 1 244.89 264.25 39.68 o 1 -10 1 384.59 432.54 43.59 o -4 -9 1 92.73 48.94 23.03 o -3 -9 1 20.55 25.50 9.09 o -2 -9 1 166.54 161.13 17.32 o -1 -9 1 546.00 595.52 52.56 o 0 -9 1 331.59 362.84 41.35 o 1 -9 1 120.17 113.32 25.44 o 2 -9 1 24.54 47.57 21.35 o 3 -9 1 4.21 -4.60 12.13 o 4 -9 1 63.28 53.14 23.73 o -5 -8 1 140.04 147.31 21.36 o -4 -8 1 62.33 42.47 19.60 o -3 -8 1 74.29 93.37 25.38 o -2 -8 1 386.10 403.69 17.02 o -1 -8 1 758.38 838.23 24.37 o 0 -8 1 901.49 979.48 63.99 o 1 -8 1 477.19 576.26 47.19 o 2 -8 1 2.17 16.26 8.14 o 4 -8 1 432.62 423.10 46.74 o 5 -8 1 142.57 158.31 24.75 o 6 -8 1 74.19 49.13 18.27 o -6 -7 1 25.84 39.95 8.10 o -5 -7 1 15.27 21.51 11.31 o -4 -7 1 84.68 64.40 11.23 o -3 -7 1 547.01 537.09 26.72 o -2 -7 1 1114.10 1182.25 28.96 o -1 -7 1 1169.18 1266.37 22.44 o 0 -7 1 79.20 82.71 8.30 o 1 -7 1 137.06 135.38 17.97 o 2 -7 1 210.57 190.62 16.91 o 3 -7 1 102.75 88.08 12.83 o 4 -7 1 1221.29 1234.63 54.82 o 5 -7 1 779.65 833.13 62.77 o 6 -7 1 31.85 22.73 14.25 o 7 -7 1 23.07 20.04 8.09 o -7 -6 1 22.33 26.40 9.78 o -6 -6 1 1.36 14.43 10.66 o -5 -6 1 9.14 19.63 11.13 o -4 -6 1 36.29 19.62 6.97 o -3 -6 1 441.07 470.55 20.41 o -2 -6 1 1782.71 1841.84 27.07 o -1 -6 1 1612.35 1672.78 22.70 o 0 -6 1 647.72 654.62 11.60 o 1 -6 1 17.96 17.41 12.30 o 2 -6 1 430.76 433.42 25.09 o 3 -6 1 998.41 1061.56 38.16 o 4 -6 1 960.98 1035.31 104.00 o 5 -6 1 378.22 410.43 16.82 o 6 -6 1 46.95 39.41 5.67 o 7 -6 1 1.96 12.35 4.37 o 8 -6 1 9.15 19.15 11.66 o -8 -5 1 88.85 89.82 15.60 o -7 -5 1 84.60 85.41 15.61 o -6 -5 1 14.87 14.90 25.18 o -5 -5 1 85.51 60.53 11.98 o -4 -5 1 25.62 28.37 8.01 o -3 -5 1 203.83 203.44 13.84 o -2 -5 1 1155.99 1070.95 20.25 o -1 -5 1 1059.98 1026.82 17.40 o 0 -5 1 365.43 360.14 15.91 o 1 -5 1 236.75 205.54 17.12 o 2 -5 1 1066.15 1074.98 39.06 o 3 -5 1 2545.85 2648.44 53.36 o 4 -5 1 1159.52 1244.85 16.45 o 5 -5 1 14.97 20.62 5.59 o 6 -5 1 1.21 8.67 2.42 o 7 -5 1 127.82 130.78 13.14 o 8 -5 1 158.67 148.79 16.09 o -8 -4 1 36.78 24.92 10.84 o -7 -4 1 36.43 20.48 10.16 o -6 -4 1 35.51 43.29 12.68 o -5 -4 1 77.71 79.02 12.61 o -4 -4 1 45.67 38.22 5.65 o -3 -4 1 1174.80 1146.08 22.25 o -2 -4 1 638.41 593.07 15.56 o -1 -4 1 32.39 67.12 6.69 o 0 -4 1 545.97 518.35 10.41 o 1 -4 1 3176.80 3355.13 115.90 o 2 -4 1 4116.36 4336.01 51.28 o 3 -4 1 1767.93 1774.83 16.70 o 4 -4 1 620.14 632.85 14.43 o 5 -4 1 127.37 127.64 8.40 o 6 -4 1 16.97 9.17 3.05 o 7 -4 1 724.54 729.85 21.14 o 8 -4 1 380.05 386.22 25.64 o 9 -4 1 215.05 220.72 20.79 o -9 -3 1 1.01 9.25 18.08 o -8 -3 1 0.82 13.79 12.97 o -7 -3 1 285.75 276.87 44.37 o -6 -3 1 1691.51 1704.60 41.75 o -5 -3 1 19.30 24.91 5.90 o -4 -3 1 952.73 940.20 20.46 o -3 -3 1 781.15 778.66 17.04 o -2 -3 1 1654.68 1745.92 26.03 o -1 -3 1 55.12 56.73 6.05 o 0 -3 1 145.80 102.34 5.40 o 1 -3 1 3429.30 3155.15 40.14 o 2 -3 1 8155.36 8508.40 59.66 o 3 -3 1 3154.93 3291.65 37.12 o 4 -3 1 957.44 1015.07 34.01 o 5 -3 1 628.40 634.71 16.17 o 6 -3 1 58.57 70.49 7.86 o 7 -3 1 398.28 392.86 20.13 o 8 -3 1 233.94 240.27 24.05 o 9 -3 1 15.21 13.05 5.85 o -9 -2 1 114.76 89.20 17.31 o -8 -2 1 284.61 276.22 25.54 o -7 -2 1 239.81 241.97 26.67 o -6 -2 1 366.30 387.44 18.09 o -5 -2 1 0.64 10.12 3.74 o -4 -2 1 283.26 279.72 20.59 o -3 -2 1 15.70 22.03 5.04 o -2 -2 1 38.64 51.51 6.67 o -1 -2 1 158.42 196.67 12.43 o 0 -2 1 2033.22 2005.99 18.62 o 1 -2 1 4675.62 4655.75 42.66 o 2 -2 1 751.19 680.12 11.53 o 3 -2 1 1070.94 1078.47 17.28 o 4 -2 1 1094.77 1164.68 18.12 o 5 -2 1 1586.64 1718.28 29.74 o 6 -2 1 2205.43 2315.20 42.44 o 7 -2 1 1227.89 1244.51 30.53 o 8 -2 1 235.80 274.76 23.65 o 9 -2 1 0.93 5.13 6.83 o -9 -1 1 532.02 516.13 32.38 o -8 -1 1 1225.48 1187.75 61.30 o -7 -1 1 416.53 427.51 19.47 o -6 -1 1 33.01 37.65 6.38 o -5 -1 1 88.57 84.96 8.69 o -4 -1 1 13.26 16.50 5.05 o -3 -1 1 208.30 203.37 8.99 o -2 -1 1 119.85 112.10 8.55 o -1 -1 1 58.88 33.49 6.13 o 0 -1 1 408.65 395.32 6.50 o 1 -1 1 411.39 389.95 8.44 o 2 -1 1 831.34 807.93 19.79 o 3 -1 1 157.29 139.59 7.84 o 4 -1 1 465.53 461.93 12.35 o 5 -1 1 2018.78 2130.06 29.69 o 6 -1 1 2015.10 2182.21 35.65 o 7 -1 1 1124.98 1102.75 58.65 o 8 -1 1 146.92 148.54 17.48 o 9 -1 1 34.48 16.07 9.69 o -9 0 1 298.23 304.50 57.44 o -8 0 1 896.74 860.93 27.69 o -7 0 1 489.32 511.45 20.32 o -6 0 1 87.44 101.23 11.90 o -5 0 1 156.22 187.12 10.13 o -4 0 1 196.25 175.97 9.79 o -3 0 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30.22 o -4 2 1 1287.03 1340.58 21.25 o -3 2 1 613.79 617.99 20.59 o -2 2 1 113.55 101.44 5.33 o -1 2 1 0.16 13.72 4.07 o 0 2 1 1113.98 1197.49 15.00 o 1 2 1 4317.05 4217.55 40.01 o 2 2 1 484.58 487.86 13.03 o 3 2 1 318.77 298.38 11.76 o 4 2 1 1165.21 1118.68 21.19 o 5 2 1 734.86 726.39 20.81 o 6 2 1 52.09 36.60 7.32 o 7 2 1 24.16 33.44 11.63 o 8 2 1 317.18 303.17 37.65 o 9 2 1 613.96 565.37 61.67 o -9 3 1 36.42 18.49 7.03 o -8 3 1 85.17 90.34 16.61 o -7 3 1 135.74 128.71 9.31 o -6 3 1 1210.13 1310.32 30.47 o -5 3 1 2747.72 2987.08 37.98 o -4 3 1 1383.60 1506.08 21.52 o -3 3 1 1562.67 1641.66 20.18 o -2 3 1 30.63 21.65 4.14 o -1 3 1 197.41 205.85 6.48 o 0 3 1 844.07 763.80 12.01 o 1 3 1 89.32 88.37 6.47 o 2 3 1 163.39 164.72 8.34 o 3 3 1 1716.71 1724.82 27.72 o 4 3 1 796.64 801.10 21.48 o 5 3 1 636.32 646.93 19.59 o 6 3 1 434.65 481.33 28.08 o 7 3 1 36.15 39.91 12.05 o 8 3 1 243.16 236.92 25.24 o 9 3 1 364.95 382.74 29.94 o -9 4 1 72.81 42.37 9.66 o -8 4 1 69.89 55.20 13.90 o -7 4 1 539.68 525.65 16.86 o -6 4 1 327.22 336.88 12.75 o -5 4 1 708.90 736.74 15.40 o -4 4 1 714.01 727.02 14.89 o -3 4 1 348.45 343.36 8.85 o -2 4 1 867.27 926.03 12.36 o -1 4 1 1107.41 1078.94 24.02 o 0 4 1 976.47 990.76 16.69 o 1 4 1 16.51 17.51 4.85 o 2 4 1 2.48 11.53 3.91 o 3 4 1 209.49 191.69 11.22 o 4 4 1 181.13 168.02 12.35 o 5 4 1 100.31 90.16 9.73 o 6 4 1 342.02 321.29 24.51 o 7 4 1 952.21 949.90 75.96 o 8 4 1 364.07 347.72 28.94 o -8 5 1 184.54 146.54 19.53 o -7 5 1 743.72 725.32 29.64 o -6 5 1 803.29 844.16 24.01 o -5 5 1 80.07 92.89 7.26 o -4 5 1 18.08 21.67 4.51 o -3 5 1 165.99 159.60 7.11 o -2 5 1 731.93 700.00 13.05 o -1 5 1 1822.69 1858.88 21.14 o 0 5 1 904.30 957.71 15.59 o 1 5 1 25.71 16.31 4.37 o 2 5 1 276.25 293.03 12.83 o 3 5 1 24.02 21.85 4.95 o 4 5 1 14.00 8.06 9.15 o 5 5 1 5.11 7.12 11.94 o 6 5 1 25.60 19.43 7.00 o 7 5 1 317.50 289.46 35.78 o 8 5 1 178.96 225.48 26.82 o -7 6 1 821.40 828.77 50.84 o -6 6 1 444.10 475.29 21.27 o -5 6 1 2.46 7.98 2.86 o -4 6 1 10.09 3.19 3.30 o -3 6 1 385.28 387.60 20.26 o -2 6 1 1094.03 1055.08 60.25 o -1 6 1 1094.87 1139.23 18.41 o 0 6 1 554.74 548.01 14.59 o 1 6 1 19.23 17.77 6.17 o 2 6 1 0.48 2.02 4.62 o 3 6 1 15.35 12.09 4.65 o 4 6 1 38.52 24.70 5.55 o 5 6 1 41.99 51.64 10.75 o 6 6 1 205.67 232.87 27.22 o 7 6 1 140.99 174.66 28.07 o -7 7 1 156.28 106.96 16.42 o -6 7 1 168.80 198.27 23.92 o -5 7 1 176.71 175.14 20.76 o -4 7 1 252.91 307.70 24.39 o -3 7 1 496.31 498.32 24.33 o -2 7 1 835.64 887.41 32.76 o -1 7 1 16.48 2.43 6.05 o 0 7 1 1.59 3.36 1.65 o 1 7 1 50.60 29.62 6.94 o 2 7 1 171.32 176.63 12.87 o 3 7 1 442.32 411.12 22.63 o 4 7 1 0.40 15.03 6.68 o 5 7 1 117.69 98.04 48.55 o 6 7 1 225.44 212.33 54.60 o -6 8 1 2.33 29.17 16.21 o -5 8 1 66.84 103.37 20.11 o -4 8 1 1121.75 1006.70 130.52 o -3 8 1 958.01 940.25 66.60 o -2 8 1 405.96 414.79 25.17 o -1 8 1 217.69 189.90 29.27 o 0 8 1 12.28 2.25 4.30 o 1 8 1 3.37 4.14 4.03 o 2 8 1 108.00 92.60 15.00 o 3 8 1 246.90 232.40 20.43 o 4 8 1 55.62 51.81 19.18 o 5 8 1 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