#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235303.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_2235303_Fobs loop_ _publ_author_name 'Zhou, Jing-Jing' 'Xiao, Wei' 'Mao, Jia-Wei' 'Zhou, Hong' _publ_section_title ; Chlorido{\m-2,6-bis[(2-aminoethyl)iminomethyl]-4-chlorophenolato}-\m-oxido-dicopper(II) trihydrate ; _journal_coeditor_code XU5529 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m794 _journal_page_last m795 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.180 _cell_angle_gamma 90.000 _cell_length_a 11.2010 _cell_length_b 12.3870 _cell_length_c 16.7180 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file xu5529Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 7670.86 7172.96 22.54 o 3 0 0 8748.04 8529.94 123.02 o 4 0 0 5739.34 5378.08 91.46 o 5 0 0 594.25 490.50 94.16 o 6 0 0 215.70 218.21 84.66 o 7 0 0 2471.51 2532.63 141.08 o 8 0 0 5072.23 4737.54 58.05 o 9 0 0 14800.22 14377.66 106.99 o 10 0 0 389.21 631.13 150.86 o 11 0 0 1440.20 1495.82 75.26 o 12 0 0 620.82 660.49 116.78 o 13 0 0 245.22 200.14 67.84 o 1 1 0 5097.09 5276.33 205.20 o 2 1 0 4594.83 4423.62 94.24 o 3 1 0 1372.16 1126.99 33.44 o 4 1 0 2213.18 2716.92 15.52 o 5 1 0 7488.56 6920.98 59.44 o 6 1 0 500.08 502.97 49.50 o 7 1 0 745.75 728.69 37.42 o 8 1 0 1704.30 1701.16 41.56 o 9 1 0 2.27 23.01 37.17 o 10 1 0 4582.91 4698.41 44.21 o 11 1 0 147.63 182.43 28.67 o 12 1 0 4.90 47.21 24.57 o 13 1 0 257.39 429.20 76.07 o 0 2 0 12076.82 17127.30 94.16 o 1 2 0 407.68 687.16 41.14 o 2 2 0 1696.02 451.30 36.44 o 3 2 0 22.77 226.72 24.51 o 4 2 0 2421.42 2004.80 33.44 o 5 2 0 7501.00 6832.36 25.87 o 6 2 0 1637.74 1761.40 34.42 o 7 2 0 862.06 1079.81 36.43 o 8 2 0 434.36 409.91 29.57 o 9 2 0 1334.09 1451.65 31.44 o 10 2 0 161.70 300.20 37.56 o 11 2 0 405.01 380.66 91.27 o 12 2 0 92.07 72.58 57.65 o 13 2 0 13.85 11.92 24.62 o 1 3 0 2966.01 2453.02 50.31 o 2 3 0 1479.75 1166.11 38.30 o 3 3 0 654.57 778.14 51.45 o 4 3 0 557.12 638.30 38.45 o 5 3 0 300.33 250.14 1.70 o 6 3 0 60.10 79.58 6.14 o 7 3 0 81.73 121.15 13.37 o 8 3 0 693.73 826.26 46.20 o 9 3 0 33.26 25.34 17.49 o 10 3 0 135.99 211.35 31.89 o 11 3 0 108.69 98.78 23.28 o 12 3 0 6.12 19.94 48.19 o 13 3 0 86.25 78.39 7.68 o 0 4 0 4698.84 8063.04 829.42 o 1 4 0 3132.59 2658.53 42.20 o 2 4 0 1678.12 2263.75 51.00 o 3 4 0 247.42 234.81 28.72 o 4 4 0 3922.93 4006.79 31.70 o 5 4 0 60.23 79.80 20.13 o 6 4 0 1479.12 1568.88 38.60 o 7 4 0 1033.71 890.57 9.59 o 8 4 0 2297.94 2221.83 16.50 o 9 4 0 750.00 945.24 43.06 o 10 4 0 177.34 195.92 32.03 o 11 4 0 37.22 40.51 43.44 o 12 4 0 76.49 49.44 55.02 o 1 5 0 16815.89 15778.65 93.77 o 2 5 0 1560.48 1908.72 48.83 o 3 5 0 19.35 28.11 81.89 o 4 5 0 9396.91 9759.38 144.04 o 5 5 0 9186.20 8817.63 78.43 o 6 5 0 822.35 934.16 19.41 o 7 5 0 415.08 390.51 7.39 o 8 5 0 426.89 452.63 37.61 o 9 5 0 394.39 458.77 47.00 o 10 5 0 1530.26 1457.18 51.59 o 11 5 0 70.32 93.78 38.61 o 12 5 0 30.59 68.40 47.78 o 0 6 0 2847.78 2484.79 51.30 o 1 6 0 44.23 101.81 48.87 o 2 6 0 268.15 298.50 26.90 o 3 6 0 11414.60 11075.60 24.66 o 4 6 0 2672.34 2820.40 31.41 o 5 6 0 7523.70 7200.66 32.32 o 6 6 0 6926.77 6708.81 41.71 o 7 6 0 113.57 145.44 64.81 o 8 6 0 313.96 304.52 20.27 o 9 6 0 2464.89 2259.28 58.70 o 10 6 0 496.67 471.89 57.18 o 11 6 0 47.05 43.79 49.90 o 12 6 0 103.09 107.46 36.16 o 1 7 0 7430.30 7187.06 142.32 o 2 7 0 2.87 155.42 48.09 o 3 7 0 155.92 339.13 39.13 o 4 7 0 5227.19 5169.10 20.79 o 5 7 0 10159.40 10430.03 112.64 o 6 7 0 18.53 73.65 35.27 o 7 7 0 679.49 735.96 25.29 o 8 7 0 202.14 197.77 14.18 o 9 7 0 25.72 48.03 25.15 o 10 7 0 456.27 508.54 48.19 o 11 7 0 25.38 61.06 59.29 o 0 8 0 5056.14 4760.15 126.56 o 1 8 0 81.24 61.46 30.26 o 2 8 0 629.92 688.95 38.34 o 3 8 0 3415.60 3372.10 59.68 o 4 8 0 375.98 301.82 14.69 o 5 8 0 2726.56 2839.98 31.73 o 6 8 0 1259.99 1121.28 53.71 o 7 8 0 236.30 393.72 42.75 o 8 8 0 222.60 257.47 62.68 o 9 8 0 1425.55 1492.04 17.20 o 10 8 0 256.56 362.58 55.35 o 11 8 0 47.21 55.88 34.09 o 1 9 0 302.22 317.07 92.39 o 2 9 0 1080.13 1062.23 46.84 o 3 9 0 157.42 182.78 16.08 o 4 9 0 176.53 232.10 33.22 o 5 9 0 143.01 233.39 52.66 o 6 9 0 1221.42 1181.33 79.62 o 7 9 0 237.93 253.44 36.32 o 8 9 0 60.78 47.25 34.09 o 9 9 0 434.34 486.78 64.15 o 10 9 0 18.34 81.34 129.26 o 0 10 0 546.89 676.36 124.54 o 1 10 0 876.88 1049.24 90.36 o 2 10 0 608.38 645.10 37.68 o 3 10 0 402.86 512.34 32.54 o 4 10 0 341.62 424.50 47.44 o 5 10 0 4.29 34.58 22.72 o 6 10 0 93.80 94.27 34.18 o 7 10 0 61.50 150.63 64.20 o 8 10 0 138.06 182.77 63.79 o 9 10 0 657.17 643.52 86.74 o 1 11 0 1477.49 1429.44 53.66 o 2 11 0 299.56 351.07 34.52 o 3 11 0 145.03 128.27 6.04 o 4 11 0 2945.18 2785.49 53.68 o 5 11 0 2505.73 2124.94 68.65 o 6 11 0 6.92 18.41 14.27 o 7 11 0 0.14 49.79 23.64 o 8 11 0 303.06 294.07 34.74 o 0 12 0 2014.58 2204.91 108.34 o 1 12 0 358.17 415.59 129.43 o 2 12 0 121.75 213.00 72.94 o 3 12 0 7.11 19.64 36.28 o 4 12 0 635.21 655.32 98.55 o 5 12 0 764.82 730.99 24.64 o 6 12 0 387.81 435.13 87.82 o 7 12 0 16.81 65.81 136.35 o 1 13 0 118.38 280.32 59.22 o 2 13 0 0.46 11.24 38.90 o 3 13 0 51.69 56.87 16.66 o 4 13 0 1895.65 1708.18 97.97 o 5 13 0 564.09 630.48 105.69 o 6 13 0 432.69 510.07 37.50 o 0 14 0 668.28 1099.59 118.80 o 1 14 0 36.16 45.44 86.97 o 2 14 0 534.29 466.04 36.52 o 3 14 0 5.44 67.99 84.69 o 4 14 0 74.11 104.52 39.66 o -13 1 1 62.46 65.03 30.27 o -12 1 1 5.50 17.65 88.36 o -11 1 1 351.37 317.70 42.14 o -10 1 1 3614.29 3738.29 48.26 o -9 1 1 83.59 112.51 3.71 o -8 1 1 27.48 41.70 70.23 o -7 1 1 629.15 627.95 36.43 o -6 1 1 462.12 524.47 59.92 o -5 1 1 944.33 1268.65 29.97 o -4 1 1 1180.92 1879.47 41.57 o -3 1 1 3283.53 1651.83 34.45 o -2 1 1 14.36 492.79 93.22 o -1 1 1 43725.45 49993.34 67.03 o 1 1 1 636.34 449.20 100.71 o 2 1 1 2975.53 931.11 20.59 o 3 1 1 2249.21 2372.66 17.40 o 4 1 1 13001.03 10866.68 25.65 o 5 1 1 52.06 73.15 26.04 o 6 1 1 2086.77 2003.54 50.52 o 7 1 1 6.58 26.44 18.87 o 8 1 1 6495.19 6572.97 84.54 o 9 1 1 853.34 951.95 53.59 o 10 1 1 1707.25 1713.04 43.20 o 11 1 1 762.95 850.79 61.91 o 12 1 1 46.34 47.25 67.02 o 13 1 1 22.08 43.87 44.83 o -13 2 1 0.33 6.25 1.66 o -12 2 1 424.09 446.13 84.04 o -11 2 1 4.51 23.76 52.90 o -10 2 1 58.23 161.38 49.08 o -9 2 1 1253.58 1215.63 40.35 o -8 2 1 1129.38 1086.50 21.68 o -7 2 1 3038.32 3043.20 31.70 o -6 2 1 8804.13 9082.54 130.85 o -5 2 1 1241.05 1117.94 71.39 o -4 2 1 7675.30 7164.25 38.68 o -3 2 1 4017.09 3448.69 19.32 o -2 2 1 13091.64 14286.19 41.24 o -1 2 1 245.06 518.63 31.65 o 0 2 1 44346.31 42742.20 53.68 o 1 2 1 8407.92 9326.00 42.50 o 2 2 1 137.79 281.22 49.18 o 3 2 1 1019.85 832.31 3.61 o 4 2 1 4203.13 3958.83 57.98 o 5 2 1 60.17 168.19 24.56 o 6 2 1 1127.91 1214.86 16.43 o 7 2 1 201.43 265.62 42.31 o 8 2 1 3490.00 3475.57 130.08 o 9 2 1 5790.10 5656.85 30.70 o 10 2 1 2.68 26.10 21.43 o 11 2 1 17.04 91.75 111.81 o 12 2 1 320.75 361.94 90.20 o 13 2 1 486.64 436.87 37.38 o -13 3 1 386.38 374.96 108.92 o -12 3 1 118.61 86.23 16.75 o -11 3 1 164.30 214.45 49.06 o -10 3 1 2699.29 2427.43 36.81 o -9 3 1 632.50 573.60 35.04 o -8 3 1 196.68 197.07 12.90 o -7 3 1 1264.88 1345.00 27.80 o -6 3 1 867.35 816.63 188.87 o -5 3 1 32762.64 31652.47 251.33 o -4 3 1 19340.27 18296.15 130.22 o -3 3 1 3544.48 2468.57 44.62 o -2 3 1 5984.97 5926.23 140.10 o -1 3 1 23445.58 23512.74 60.50 o 0 3 1 5101.62 3807.35 14.57 o 1 3 1 5818.31 6171.84 149.92 o 2 3 1 5154.71 4810.06 61.10 o 3 3 1 1317.11 782.25 22.80 o 4 3 1 26835.82 30785.87 80.42 o 5 3 1 19221.24 18317.27 69.14 o 6 3 1 298.81 276.77 36.06 o 7 3 1 3219.77 3255.15 112.36 o 8 3 1 7045.53 6741.38 73.15 o 9 3 1 0.43 15.25 37.52 o 10 3 1 2222.55 2147.66 27.55 o 11 3 1 154.56 133.47 38.36 o 12 3 1 4.11 11.72 7.08 o -12 4 1 413.44 398.21 54.04 o -11 4 1 776.35 727.07 55.36 o -10 4 1 366.71 414.41 46.06 o -9 4 1 2603.01 2736.62 62.13 o -8 4 1 192.07 162.78 16.66 o -7 4 1 6.98 16.85 6.48 o -6 4 1 8942.67 9054.20 95.72 o -5 4 1 9841.69 9959.85 418.23 o -4 4 1 1632.86 1479.78 19.29 o -3 4 1 35.64 155.29 29.12 o -2 4 1 835.60 1404.75 37.95 o -1 4 1 190.43 773.60 85.62 o 0 4 1 5108.74 4242.82 68.00 o 1 4 1 1413.76 2039.53 27.46 o 2 4 1 20.88 26.96 28.02 o 3 4 1 24882.65 23815.21 313.96 o 4 4 1 7558.14 8092.85 61.23 o 5 4 1 3607.85 3610.77 44.74 o 6 4 1 666.92 626.75 29.36 o 7 4 1 921.38 940.91 41.01 o 8 4 1 365.90 449.44 39.20 o 9 4 1 2248.63 2028.81 42.29 o 10 4 1 933.21 969.79 84.29 o 11 4 1 59.28 126.78 23.99 o 12 4 1 288.43 312.65 36.48 o -12 5 1 13.80 45.47 35.15 o -11 5 1 28.14 13.09 35.69 o -10 5 1 200.05 275.60 26.36 o -9 5 1 28.48 63.03 31.80 o -8 5 1 372.73 354.92 9.31 o -7 5 1 590.79 562.85 29.03 o -6 5 1 455.97 622.74 43.68 o -5 5 1 1941.69 1972.72 51.97 o -4 5 1 1573.32 1859.11 45.82 o -3 5 1 108.75 179.11 16.35 o -2 5 1 5383.52 5079.09 47.49 o -1 5 1 1165.65 1393.65 48.74 o 0 5 1 142.61 235.11 12.61 o 1 5 1 16308.64 14197.44 175.17 o 2 5 1 715.88 420.09 21.71 o 3 5 1 2157.42 2392.82 56.89 o 4 5 1 3188.36 3195.69 36.42 o 5 5 1 6461.28 6368.86 48.14 o 6 5 1 129.43 128.73 18.89 o 7 5 1 497.49 572.95 27.21 o 8 5 1 21.37 23.44 37.02 o 9 5 1 333.76 267.95 26.65 o 10 5 1 57.63 176.88 56.33 o 11 5 1 173.53 166.56 16.07 o 12 5 1 31.43 77.00 47.18 o -12 6 1 263.40 279.72 59.95 o -11 6 1 17.61 26.50 39.75 o -10 6 1 104.11 113.69 38.20 o -9 6 1 1188.41 1101.60 12.20 o -8 6 1 45.25 79.07 23.18 o -7 6 1 871.60 772.68 9.78 o -6 6 1 105.55 115.57 18.11 o -5 6 1 1435.07 1555.78 42.87 o -4 6 1 336.62 426.24 25.43 o -3 6 1 488.60 503.00 7.41 o -2 6 1 727.17 738.52 36.95 o -1 6 1 215.02 233.51 30.63 o 0 6 1 2498.53 2626.17 50.56 o 1 6 1 2532.81 2598.36 32.36 o 2 6 1 157.51 307.56 24.58 o 3 6 1 506.31 600.69 30.96 o 4 6 1 537.24 510.81 21.08 o 5 6 1 864.52 787.74 31.64 o 6 6 1 1790.62 1858.65 45.60 o 7 6 1 168.59 209.65 16.07 o 8 6 1 140.73 135.48 26.44 o 9 6 1 265.44 244.47 16.27 o 10 6 1 47.53 71.02 62.47 o 11 6 1 21.52 51.13 79.78 o 12 6 1 9.10 18.16 27.24 o -11 7 1 16.19 47.08 67.66 o -10 7 1 42.55 81.44 48.72 o -9 7 1 581.32 603.45 16.31 o -8 7 1 190.83 150.50 33.99 o -7 7 1 25.63 44.29 39.30 o -6 7 1 1674.55 1653.34 11.87 o -5 7 1 2729.20 2498.82 30.90 o -4 7 1 167.65 141.52 3.66 o -3 7 1 30.51 40.66 8.30 o -2 7 1 54.30 75.64 26.50 o -1 7 1 3201.69 3132.89 20.88 o 0 7 1 922.28 972.33 20.61 o 1 7 1 78.30 104.22 23.25 o 2 7 1 564.39 474.08 6.92 o 3 7 1 57.07 81.05 19.60 o 4 7 1 479.90 569.11 25.73 o 5 7 1 256.86 243.73 26.78 o 6 7 1 603.61 744.80 37.60 o 7 7 1 1420.84 1312.14 21.45 o 8 7 1 242.05 398.12 39.85 o 9 7 1 14.81 21.50 21.30 o 10 7 1 111.59 158.61 77.57 o 11 7 1 149.28 122.13 45.09 o -11 8 1 511.58 506.71 126.06 o -10 8 1 540.13 578.37 25.99 o -9 8 1 1649.10 1412.68 23.29 o -8 8 1 26.50 41.90 6.75 o -7 8 1 142.61 188.12 14.10 o -6 8 1 4908.68 4728.64 21.32 o -5 8 1 5509.31 5901.14 131.12 o -4 8 1 106.69 114.31 24.13 o -3 8 1 2794.52 2747.83 49.77 o -2 8 1 104.14 83.05 12.66 o -1 8 1 4474.82 4417.40 44.61 o 0 8 1 6602.31 7020.28 55.08 o 1 8 1 61.44 71.13 35.12 o 2 8 1 1543.56 1596.15 38.52 o 3 8 1 8735.77 8212.08 75.62 o 4 8 1 3524.02 3316.23 66.01 o 5 8 1 2132.53 1950.45 16.26 o 6 8 1 2317.41 2386.00 39.40 o 7 8 1 42.25 57.77 25.30 o 8 8 1 260.74 420.61 52.86 o 9 8 1 3308.20 3262.82 31.83 o 10 8 1 523.44 514.97 63.47 o 11 8 1 0.98 5.41 7.09 o -10 9 1 1713.31 1444.18 31.73 o -9 9 1 76.78 67.84 34.76 o -8 9 1 1.02 15.24 94.15 o -7 9 1 121.50 150.70 69.92 o -6 9 1 1.34 29.70 46.09 o -5 9 1 1525.22 1568.81 23.01 o -4 9 1 637.07 702.53 24.14 o -3 9 1 2.44 62.50 75.57 o -2 9 1 500.44 505.69 36.79 o -1 9 1 15865.34 16023.00 82.35 o 0 9 1 39.88 66.17 19.41 o 1 9 1 913.43 873.51 36.07 o 2 9 1 383.56 344.73 49.42 o 3 9 1 500.72 606.42 40.64 o 4 9 1 631.31 625.39 61.85 o 5 9 1 1010.92 813.57 37.91 o 6 9 1 264.07 355.84 41.18 o 7 9 1 94.05 112.06 41.81 o 8 9 1 370.75 332.28 41.60 o 9 9 1 3.96 4.34 15.69 o 10 9 1 273.76 228.49 49.61 o -9 10 1 1011.74 949.06 59.74 o -8 10 1 22.20 29.56 5.39 o -7 10 1 569.89 679.12 55.64 o -6 10 1 963.84 918.81 16.83 o -5 10 1 2141.65 1937.93 101.11 o -4 10 1 205.13 272.39 12.03 o -3 10 1 19.75 42.91 17.67 o -2 10 1 159.80 135.91 52.41 o -1 10 1 1855.41 1989.48 57.76 o 0 10 1 7514.40 7550.11 74.93 o 1 10 1 55.85 82.91 21.39 o 2 10 1 146.63 200.08 14.68 o 3 10 1 1410.38 1428.43 32.27 o 4 10 1 2297.64 2240.16 33.46 o 5 10 1 961.91 895.85 18.76 o 6 10 1 130.08 85.30 11.79 o 7 10 1 21.72 84.16 20.38 o 8 10 1 111.92 169.67 24.74 o 9 10 1 1405.19 1422.39 71.20 o -8 11 1 426.36 414.27 13.89 o -7 11 1 18.51 8.88 40.66 o -6 11 1 1027.19 959.93 68.64 o -5 11 1 887.47 916.30 84.77 o -4 11 1 414.16 404.86 34.07 o -3 11 1 63.12 133.73 63.30 o -2 11 1 32.35 90.97 35.89 o -1 11 1 436.67 440.74 68.84 o 0 11 1 381.59 511.59 64.74 o 1 11 1 27.73 70.37 41.34 o 2 11 1 231.85 313.08 108.84 o 3 11 1 344.41 365.54 35.68 o 4 11 1 3509.66 3428.31 31.87 o 5 11 1 1630.46 1592.22 73.94 o 6 11 1 492.43 507.61 77.76 o 7 11 1 84.08 133.31 81.46 o 8 11 1 122.44 147.15 4.39 o -7 12 1 0.93 24.06 72.29 o -6 12 1 29.26 58.06 55.10 o -5 12 1 181.36 211.24 73.57 o -4 12 1 671.30 676.27 32.78 o -3 12 1 21.09 30.35 17.11 o -2 12 1 475.55 475.00 26.79 o -1 12 1 101.39 69.86 39.06 o 0 12 1 61.53 78.74 16.54 o 1 12 1 17.88 41.93 18.80 o 2 12 1 157.24 214.88 69.36 o 3 12 1 77.68 216.21 35.30 o 4 12 1 14.47 39.40 20.64 o 5 12 1 12.63 14.06 68.11 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