#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212932.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_2212932_Fobs loop_ _publ_author_name 'Yin, Wei-Rong' 'Ye, Jun-Wei' 'Ye, Ling' 'Zhang, Ping' 'Xu, Jia-Ning' _publ_section_title ; Bis[\m-4,4'-methylenebis(3-hydroxy-2-naphthoato-\k^2^O:O')]bis[aqua(ethylenediamine-\k^2^N,N')copper(II)] ; _journal_coeditor_code HY2047 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1165 _journal_page_last m1167 _journal_volume 63 _journal_year 2007 _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 107.450 _cell_angle_gamma 90.000 _cell_length_a 12.3790 _cell_length_b 21.4250 _cell_length_c 8.8420 _exptl_crystal_F_000 1091.79 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file hy2047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.64 _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 0 497.60 641.42 16.52 o 3 0 0 958.23 903.61 31.64 o 4 0 0 504.79 502.02 44.61 o 5 0 0 1657.40 1392.78 72.24 o 6 0 0 805.10 1046.40 46.25 o 7 0 0 467.52 445.75 77.76 o 8 0 0 12937.97 12794.83 263.37 o 9 0 0 9446.27 9172.31 207.54 o 10 0 0 151.72 130.86 33.71 o 11 0 0 1989.54 2079.80 87.64 o 12 0 0 48.44 15.16 38.11 o 13 0 0 7.23 -4.71 38.27 o 14 0 0 144.00 152.67 46.14 o 15 0 0 133.31 167.94 103.75 o 2 1 0 573.51 464.41 10.74 o 3 1 0 12746.71 12555.95 144.58 o 4 1 0 1488.59 1302.88 26.94 o 5 1 0 2100.23 1913.00 30.12 o 6 1 0 1551.19 1344.00 27.93 o 7 1 0 342.34 274.85 18.87 o 8 1 0 1869.58 1908.46 44.59 o 9 1 0 472.44 527.18 53.99 o 10 1 0 490.89 465.98 37.07 o 11 1 0 250.09 259.74 29.62 o 12 1 0 285.84 279.72 30.69 o 13 1 0 218.78 234.12 35.33 o 14 1 0 78.61 61.58 36.74 o 15 1 0 22.60 64.23 35.14 o 2 2 0 659.22 662.29 24.16 o 3 2 0 7641.10 7607.84 86.45 o 4 2 0 236.20 244.21 18.00 o 5 2 0 3221.67 3096.77 43.42 o 6 2 0 108.15 115.75 14.78 o 7 2 0 932.27 1008.06 38.28 o 8 2 0 242.01 251.85 21.67 o 9 2 0 181.42 194.90 23.21 o 10 2 0 6.37 0.50 22.52 o 11 2 0 0.51 -29.89 29.89 o 12 2 0 8.17 -16.76 28.12 o 13 2 0 1.02 32.42 29.81 o 14 2 0 23.32 -3.69 25.30 o 15 2 0 93.58 58.79 35.93 o 1 3 0 3.15 13.55 3.91 o 2 3 0 634.27 589.17 22.98 o 3 3 0 16.40 33.75 11.90 o 4 3 0 277.49 197.36 15.09 o 5 3 0 3188.05 3010.50 65.10 o 6 3 0 2141.01 1926.55 35.64 o 7 3 0 92.80 177.08 19.32 o 8 3 0 241.84 261.74 23.84 o 9 3 0 890.91 902.51 45.14 o 10 3 0 1403.40 1508.35 43.33 o 11 3 0 338.11 301.38 31.19 o 12 3 0 683.86 776.75 41.24 o 13 3 0 270.47 270.74 32.76 o 14 3 0 69.11 114.54 37.97 o 15 3 0 56.55 73.08 41.06 o 0 4 0 38276.30 38435.70 571.61 o 1 4 0 16717.89 15972.37 129.03 o 2 4 0 2370.20 2102.70 24.03 o 3 4 0 92.12 98.45 13.66 o 4 4 0 179.28 188.95 14.18 o 5 4 0 4.80 7.41 10.53 o 6 4 0 174.44 143.22 14.87 o 7 4 0 8943.29 8498.60 110.35 o 8 4 0 4852.85 4756.26 75.07 o 9 4 0 2635.63 2568.76 61.84 o 10 4 0 747.37 684.69 39.58 o 11 4 0 103.31 93.38 26.05 o 12 4 0 135.85 99.76 28.11 o 13 4 0 0.58 27.69 30.72 o 14 4 0 92.18 116.01 37.71 o 15 4 0 234.57 200.18 37.46 o 1 5 0 1528.84 1542.54 18.00 o 2 5 0 6383.53 6096.39 48.79 o 3 5 0 64.95 28.93 9.52 o 4 5 0 5.25 12.74 13.48 o 5 5 0 10.41 6.46 11.24 o 6 5 0 192.64 158.95 15.00 o 7 5 0 5.52 -0.22 12.77 o 8 5 0 107.45 127.86 19.14 o 9 5 0 87.27 43.89 19.32 o 10 5 0 140.45 136.33 23.12 o 11 5 0 132.77 116.92 24.18 o 12 5 0 5.33 38.39 25.78 o 13 5 0 73.48 78.70 29.87 o 14 5 0 451.11 484.56 46.73 o 15 5 0 77.14 47.36 31.86 o 0 6 0 7552.22 7453.26 102.51 o 1 6 0 15124.22 15007.84 146.67 o 2 6 0 15631.08 15380.48 134.77 o 3 6 0 671.36 672.80 14.08 o 4 6 0 0.12 -2.69 8.21 o 5 6 0 10.23 16.95 10.56 o 6 6 0 445.85 403.20 27.71 o 7 6 0 2316.68 2228.33 38.83 o 8 6 0 530.00 574.35 31.25 o 9 6 0 815.57 882.73 46.52 o 10 6 0 643.23 612.57 37.56 o 11 6 0 92.86 73.25 27.50 o 12 6 0 15.75 -14.81 24.26 o 13 6 0 112.69 120.92 30.91 o 14 6 0 11.78 16.37 29.21 o 1 7 0 2821.22 2843.24 25.70 o 2 7 0 11148.17 10945.52 88.92 o 3 7 0 9228.80 8660.69 81.30 o 4 7 0 270.85 163.96 14.96 o 5 7 0 4345.46 4216.31 48.19 o 6 7 0 906.51 781.77 24.59 o 7 7 0 1193.23 1185.00 29.08 o 8 7 0 0.64 -6.36 15.23 o 9 7 0 246.82 243.25 23.47 o 10 7 0 239.10 209.10 28.77 o 11 7 0 1839.63 1795.73 51.99 o 12 7 0 505.99 530.74 37.87 o 13 7 0 94.33 105.19 34.02 o 14 7 0 607.13 589.82 51.99 o 0 8 0 9930.14 9629.47 128.50 o 1 8 0 2829.51 2598.02 22.20 o 2 8 0 2847.34 2742.63 28.06 o 3 8 0 179.61 262.31 9.93 o 4 8 0 200.13 241.94 20.31 o 5 8 0 170.49 162.74 11.22 o 6 8 0 1411.82 1445.79 28.06 o 7 8 0 278.12 291.74 18.86 o 8 8 0 3363.56 3260.26 63.60 o 9 8 0 1822.61 1791.67 46.20 o 10 8 0 938.36 951.63 34.93 o 11 8 0 288.77 225.14 33.08 o 12 8 0 0.44 -12.07 27.06 o 13 8 0 152.15 143.84 29.37 o 14 8 0 556.73 502.62 40.79 o 1 9 0 18.10 6.44 5.70 o 2 9 0 316.79 338.72 10.46 o 3 9 0 851.91 1031.40 14.72 o 4 9 0 416.74 408.58 21.80 o 5 9 0 1609.48 1584.75 24.37 o 6 9 0 269.36 302.81 15.87 o 7 9 0 13.75 23.41 13.06 o 8 9 0 196.45 212.04 18.24 o 9 9 0 122.11 103.65 17.82 o 10 9 0 30.86 28.92 17.70 o 11 9 0 145.38 129.11 22.87 o 12 9 0 615.55 575.47 32.95 o 13 9 0 95.95 98.64 24.44 o 14 9 0 158.15 141.51 30.27 o 0 10 0 11697.74 11527.23 162.37 o 1 10 0 2501.08 2442.32 20.69 o 2 10 0 2066.98 2228.57 21.95 o 3 10 0 1.98 8.97 7.86 o 4 10 0 147.21 163.36 11.73 o 5 10 0 405.88 460.77 18.32 o 6 10 0 173.33 181.51 15.89 o 7 10 0 774.37 781.15 28.67 o 8 10 0 3127.11 3251.28 63.80 o 9 10 0 1645.01 1645.23 38.77 o 10 10 0 156.50 140.38 23.12 o 11 10 0 633.04 687.12 34.91 o 12 10 0 78.74 79.61 25.37 o 13 10 0 6.80 44.00 28.73 o 14 10 0 73.00 80.76 30.31 o 1 11 0 1759.14 1723.89 17.35 o 2 11 0 4458.89 4577.71 42.43 o 3 11 0 3579.54 3701.82 36.71 o 4 11 0 1746.55 1502.30 23.53 o 5 11 0 2645.09 2533.99 34.82 o 6 11 0 14.88 -0.45 10.92 o 7 11 0 1276.27 1217.77 27.98 o 8 11 0 76.88 82.91 15.84 o 9 11 0 284.80 344.45 28.54 o 10 11 0 307.34 281.18 22.15 o 11 11 0 479.98 547.70 28.06 o 12 11 0 597.81 580.46 30.90 o 13 11 0 166.76 175.03 28.44 o 14 11 0 340.06 295.85 33.78 o 0 12 0 2869.56 2990.67 43.96 o 1 12 0 2394.09 2317.15 23.78 o 2 12 0 2.08 6.61 6.14 o 3 12 0 577.00 686.15 14.84 o 4 12 0 189.82 243.70 29.19 o 5 12 0 22.86 3.33 9.10 o 6 12 0 1.51 4.73 11.42 o 7 12 0 4.41 0.78 12.88 o 8 12 0 1.72 8.34 15.04 o 9 12 0 927.82 960.72 30.59 o 10 12 0 1115.69 1065.26 39.92 o 11 12 0 1.85 21.55 19.52 o 12 12 0 162.59 130.35 24.99 o 13 12 0 68.43 77.86 28.37 o 1 13 0 228.67 223.83 11.89 o 2 13 0 81.11 96.08 10.41 o 3 13 0 7.72 20.15 8.54 o 4 13 0 470.84 527.55 18.82 o 5 13 0 574.00 567.02 25.47 o 6 13 0 198.78 236.43 16.33 o 7 13 0 12.82 16.70 17.24 o 8 13 0 420.78 433.75 21.98 o 9 13 0 152.30 161.75 18.41 o 10 13 0 38.62 6.09 16.51 o 11 13 0 65.28 91.66 21.83 o 12 13 0 190.06 176.61 25.78 o 13 13 0 4.16 1.61 19.69 o 0 14 0 910.14 837.04 29.00 o 1 14 0 1306.52 1239.60 17.48 o 2 14 0 762.58 757.01 12.91 o 3 14 0 1393.08 1512.01 25.04 o 4 14 0 46.15 44.79 10.57 o 5 14 0 681.88 759.85 33.85 o 6 14 0 499.93 536.27 29.58 o 7 14 0 710.99 728.18 30.63 o 8 14 0 923.97 932.92 44.55 o 9 14 0 1078.66 1062.31 29.55 o 10 14 0 343.85 353.24 27.34 o 11 14 0 4.36 1.16 19.67 o 12 14 0 0.55 31.43 21.80 o 13 14 0 1.36 -10.60 22.87 o 1 15 0 370.84 431.60 19.30 o 2 15 0 2090.36 2187.34 22.42 o 3 15 0 2322.86 2399.60 44.36 o 4 15 0 211.23 240.34 13.60 o 5 15 0 485.36 439.05 29.83 o 6 15 0 1151.84 1157.53 29.59 o 7 15 0 17.43 31.16 19.11 o 8 15 0 0.36 1.09 14.76 o 9 15 0 32.09 -12.56 16.28 o 10 15 0 151.74 143.28 22.92 o 11 15 0 89.53 103.74 23.69 o 12 15 0 447.91 457.12 31.53 o 0 16 0 82.06 60.05 14.15 o 1 16 0 0.08 -2.49 11.73 o 2 16 0 45.10 47.14 10.38 o 3 16 0 875.38 897.45 18.23 o 4 16 0 722.57 748.73 20.37 o 5 16 0 62.74 88.33 22.72 o 6 16 0 8.69 2.90 12.73 o 7 16 0 35.66 37.24 12.97 o 8 16 0 6.62 49.19 17.16 o 9 16 0 5.14 -20.95 20.95 o 10 16 0 10.03 2.81 15.59 o 11 16 0 34.99 19.11 21.36 o 12 16 0 6.16 26.60 24.36 o 1 17 0 2.58 12.72 10.31 o 2 17 0 3160.39 3085.52 37.35 o 3 17 0 2687.78 2818.55 33.19 o 4 17 0 815.52 851.63 21.06 o 5 17 0 438.75 501.02 18.27 o 6 17 0 1136.90 1068.54 25.87 o 7 17 0 0.33 -3.79 16.72 o 8 17 0 0.99 3.79 16.73 o 9 17 0 15.27 15.34 16.11 o 10 17 0 98.83 94.93 20.88 o 11 17 0 306.56 265.25 33.07 o 12 17 0 19.33 17.22 21.37 o 0 18 0 3290.26 3429.09 46.17 o 1 18 0 27.80 35.61 9.29 o 2 18 0 2494.49 2563.93 38.24 o 3 18 0 1374.20 1416.69 23.03 o 4 18 0 1.99 2.59 9.81 o 5 18 0 0.37 -3.63 11.47 o 6 18 0 223.22 239.88 18.25 o 7 18 0 439.03 476.84 35.80 o 8 18 0 362.88 459.10 27.14 o 9 18 0 101.56 82.21 21.43 o 10 18 0 34.60 -2.20 16.47 o 11 18 0 299.33 318.33 57.90 o 1 19 0 917.37 956.62 28.78 o 2 19 0 100.62 103.46 13.40 o 3 19 0 217.49 254.10 17.11 o 4 19 0 51.93 21.14 8.88 o 5 19 0 190.78 223.54 24.61 o 6 19 0 666.59 645.29 27.88 o 7 19 0 214.63 196.56 22.93 o 8 19 0 177.87 150.84 20.63 o 9 19 0 39.21 40.55 18.07 o 10 19 0 79.00 92.17 27.44 o 11 19 0 1.09 -10.33 23.82 o 0 20 0 128.03 75.82 17.20 o 1 20 0 23.52 28.23 8.50 o 2 20 0 76.50 92.40 10.65 o 3 20 0 17.10 15.66 12.99 o 4 20 0 362.51 419.20 18.19 o 5 20 0 14.42 17.49 13.22 o 6 20 0 9.36 0.63 17.05 o 7 20 0 151.72 119.04 17.15 o 8 20 0 60.19 53.76 19.34 o 9 20 0 14.74 25.22 19.36 o 10 20 0 84.41 70.74 25.99 o 1 21 0 3.11 2.28 8.27 o 2 21 0 1090.08 1070.33 51.35 o 3 21 0 361.85 339.68 38.27 o 4 21 0 3.13 1.82 9.89 o 5 21 0 7.39 -0.90 10.19 o 6 21 0 207.45 188.57 19.27 o 7 21 0 8.92 -8.68 16.66 o 8 21 0 11.60 23.86 16.24 o 9 21 0 7.22 31.72 30.95 o 10 21 0 300.61 201.56 27.55 o 0 22 0 605.41 660.25 30.95 o 1 22 0 449.47 583.31 21.51 o 2 22 0 149.17 173.57 16.17 o 3 22 0 79.71 60.04 15.34 o 4 22 0 22.48 20.59 10.70 o 5 22 0 9.74 11.73 11.66 o 6 22 0 0.89 0.26 13.24 o 7 22 0 411.41 464.22 31.63 o 8 22 0 26.81 53.15 19.00 o 9 22 0 28.33 45.00 20.43 o 1 23 0 0.75 17.84 9.42 o 2 23 0 18.26 33.35 9.38 o 3 23 0 5.37 -10.51 10.51 o 4 23 0 32.71 9.87 13.22 o 5 23 0 19.83 -6.65 15.18 o 6 23 0 0.22 1.20 12.98 o 7 23 0 37.46 51.70 20.86 o 8 23 0 33.24 -8.42 19.42 o 0 24 0 102.77 105.68 14.68 o 1 24 0 30.31 9.13 10.33 o 2 24 0 247.02 206.16 13.88 o 3 24 0 52.01 53.39 19.58 o 4 24 0 10.10 20.56 12.91 o 5 24 0 1.08 25.98 14.04 o 6 24 0 30.98 23.18 12.82 o 7 24 0 39.90 31.43 17.17 o 1 25 0 222.85 227.84 32.04 o 2 25 0 1.07 8.54 11.76 o 3 25 0 45.99 32.30 12.72 o 4 25 0 115.17 100.34 18.95 o 5 25 0 221.68 242.07 53.10 o 6 25 0 38.82 34.91 17.84 o 0 26 0 263.65 443.66 55.25 o 1 26 0 33.64 44.84 28.61 o 2 26 0 8.17 -3.76 25.10 o 3 26 0 21.33 26.10 14.04 o 4 26 0 1.01 34.90 21.95 o 5 26 0 0.80 22.84 27.19 o 1 27 0 26.50 36.71 35.27 o 2 27 0 74.66 16.15 43.38 o 3 27 0 19.58 -25.96 36.68 o -15 1 1 112.21 105.95 33.10 o -14 1 1 47.86 100.95 32.78 o -13 1 1 105.98 120.87 34.52 o -12 1 1 0.43 13.79 23.35 o -11 1 1 326.35 291.17 31.31 o -10 1 1 2249.32 2233.21 62.05 o -9 1 1 2446.60 2253.61 72.07 o -8 1 1 3476.54 3206.35 52.64 o -7 1 1 2463.19 2365.73 39.44 o -6 1 1 53.22 18.68 12.53 o -5 1 1 787.84 658.79 23.69 o -4 1 1 231.85 266.87 16.76 o -3 1 1 28384.91 29180.90 374.41 o -2 1 1 22062.00 22246.04 248.69 o 1 1 1 40994.34 42044.45 571.35 o 2 1 1 10149.42 9809.69 103.52 o 3 1 1 53.57 89.04 12.87 o 4 1 1 16.84 10.83 11.35 o 5 1 1 239.62 223.90 18.48 o 6 1 1 233.17 263.45 21.28 o 7 1 1 1659.02 1846.86 45.31 o 8 1 1 133.13 99.43 19.27 o 9 1 1 2780.13 2790.67 56.06 o 10 1 1 1288.72 1331.73 45.20 o 11 1 1 671.60 679.40 67.23 o 12 1 1 281.03 252.90 37.20 o 13 1 1 0.21 11.62 27.21 o 14 1 1 25.26 11.80 33.30 o -15 2 1 50.77 45.73 33.07 o -14 2 1 187.17 203.73 32.82 o -13 2 1 175.98 206.34 33.13 o -12 2 1 264.91 276.02 38.81 o -11 2 1 3789.46 3555.73 68.60 o -10 2 1 1099.99 1028.21 46.02 o -9 2 1 979.70 921.99 35.98 o -8 2 1 0.39 24.28 15.79 o -7 2 1 553.32 557.37 24.15 o -6 2 1 2091.14 1840.80 36.32 o -5 2 1 924.95 760.53 20.18 o -4 2 1 164.71 71.85 13.46 o -3 2 1 11014.06 10638.93 113.46 o -2 2 1 50463.30 51902.94 700.20 o -1 2 1 504.99 331.64 19.28 o 0 2 1 2001.50 723.45 83.90 o 1 2 1 5481.22 5575.02 48.50 o 2 2 1 3504.15 3701.55 53.11 o 3 2 1 1211.02 1483.13 24.18 o 4 2 1 3842.07 3497.09 44.68 o 5 2 1 4048.50 3538.16 44.69 o 6 2 1 12629.33 12280.85 146.98 o 7 2 1 4539.30 4368.97 61.87 o 8 2 1 163.81 220.80 23.98 o 9 2 1 89.44 72.42 22.66 o 10 2 1 19.65 26.10 22.43 o 11 2 1 279.66 281.82 35.26 o 12 2 1 1163.81 1164.81 46.20 o 13 2 1 1118.54 1149.65 48.85 o 14 2 1 488.30 479.81 46.41 o -15 3 1 33.34 9.52 30.51 o -14 3 1 27.74 22.40 32.07 o -13 3 1 21.14 54.31 27.87 o -12 3 1 96.59 72.46 28.12 o -11 3 1 10.48 16.95 20.41 o -10 3 1 262.20 233.89 25.87 o -9 3 1 2100.50 2146.13 50.43 o -8 3 1 1004.68 967.22 35.82 o -7 3 1 911.72 829.25 26.34 o -6 3 1 2332.71 2399.53 43.75 o -5 3 1 184.16 245.23 14.48 o -4 3 1 1060.26 1138.74 23.96 o -3 3 1 4348.81 4482.71 46.44 o -2 3 1 20576.99 20355.66 186.22 o -1 3 1 3980.46 3751.57 57.96 o 0 3 1 32.84 55.61 3.85 o 1 3 1 437.84 573.31 13.43 o 2 3 1 39217.89 38338.99 531.46 o 3 3 1 3701.05 3762.85 41.81 o 4 3 1 1649.18 1581.74 25.11 o 5 3 1 794.69 729.30 22.21 o 6 3 1 95.40 83.19 17.58 o 7 3 1 2155.43 1984.42 69.83 o 8 3 1 11.92 2.65 17.07 o 9 3 1 446.55 525.71 76.73 o 10 3 1 910.92 876.16 35.73 o 11 3 1 213.58 185.26 28.98 o 12 3 1 47.46 56.21 29.66 o 13 3 1 131.11 115.21 31.99 o 14 3 1 55.60 42.62 34.05 o -15 4 1 2.40 81.68 39.17 o -14 4 1 54.28 49.22 28.86 o -13 4 1 6.18 3.04 22.39 o -12 4 1 204.24 226.47 30.89 o -11 4 1 190.85 217.22 26.13 o -10 4 1 748.79 752.39 54.41 o -9 4 1 556.91 530.18 35.79 o -8 4 1 83.99 69.82 17.56 o -7 4 1 19.81 16.15 14.61 o -6 4 1 2.97 -3.98 12.82 o -5 4 1 3021.05 3064.42 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