#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219670.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_2219670_Fobs loop_ _publ_author_name 'You, Jun' 'Liu, Bo' 'Chen, Yan-Qiong' 'Xiao, Cui' 'Zhai, Duo-Qi' _publ_section_title ; catena-Poly[[(dimethyl sulfoxide-\kO)zinc(II)]-\m-(E)-2-[(2-oxido-1-naphthyl)methyleneamino]propanoato-\k^4^O^2^,N,O^1^:O^1'^] ; _journal_coeditor_code NG2495 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1338 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.256 _cell_angle_gamma 90.000 _cell_length_a 9.6758 _cell_length_b 7.6509 _cell_length_c 11.7147 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ng2495Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HB2 in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 101.72 _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' 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 1 -9 0 166.61 175.63 12.09 o 2 -9 0 100.28 114.68 18.98 o 3 -9 0 4.37 6.16 4.27 o 4 -9 0 140.74 139.12 11.61 o 5 -9 0 146.19 145.56 12.16 o 0 -8 0 315.39 321.52 20.78 o 1 -8 0 66.73 74.84 8.72 o 2 -8 0 157.96 150.19 9.95 o 3 -8 0 372.33 385.36 20.52 o 4 -8 0 239.92 230.89 12.81 o 5 -8 0 38.59 42.10 6.12 o 6 -8 0 83.04 101.10 11.60 o 7 -8 0 45.88 55.32 7.30 o 1 -7 0 361.95 376.33 17.59 o 2 -7 0 684.81 654.83 31.61 o 3 -7 0 28.27 24.41 5.16 o 4 -7 0 430.01 416.30 16.44 o 5 -7 0 170.26 165.86 11.74 o 6 -7 0 93.93 93.62 9.34 o 7 -7 0 140.09 133.93 9.93 o 8 -7 0 87.05 77.25 8.26 o 0 -6 0 2346.32 2251.30 107.61 o 1 -6 0 6.46 7.01 3.11 o 2 -6 0 278.61 271.97 12.55 o 3 -6 0 578.92 569.68 20.94 o 4 -6 0 745.08 712.52 24.75 o 5 -6 0 354.58 361.69 13.92 o 6 -6 0 551.13 521.19 19.26 o 7 -6 0 59.36 57.29 5.93 o 8 -6 0 7.33 7.39 3.18 o 9 -6 0 179.98 170.23 13.38 o 1 -5 0 753.20 762.89 20.97 o 2 -5 0 824.16 831.84 27.25 o 3 -5 0 139.81 127.83 6.17 o 4 -5 0 867.37 872.94 26.04 o 5 -5 0 1493.60 1458.26 49.46 o 6 -5 0 12.30 9.92 3.10 o 7 -5 0 524.71 510.33 17.98 o 8 -5 0 288.88 280.25 12.56 o 9 -5 0 7.32 8.05 4.40 o 10 -5 0 45.97 39.19 8.19 o 0 -4 0 318.85 288.95 11.82 o 1 -4 0 670.17 672.58 16.38 o 2 -4 0 349.69 364.83 10.91 o 3 -4 0 2506.78 2377.58 73.32 o 4 -4 0 60.10 53.79 3.88 o 5 -4 0 477.68 472.63 14.27 o 6 -4 0 924.32 878.90 28.82 o 7 -4 0 138.10 134.80 8.07 o 8 -4 0 295.44 276.48 16.64 o 9 -4 0 194.51 186.14 15.76 o 10 -4 0 65.94 49.41 9.39 o 11 -4 0 1.59 3.65 4.74 o 1 -3 0 827.91 791.62 17.96 o 2 -3 0 1531.61 1626.77 42.35 o 3 -3 0 782.02 818.10 19.40 o 4 -3 0 875.93 836.47 22.88 o 5 -3 0 1951.38 1950.61 56.54 o 6 -3 0 280.61 278.87 10.55 o 7 -3 0 374.13 348.87 25.46 o 8 -3 0 202.26 208.71 19.10 o 9 -3 0 46.16 36.82 12.30 o 10 -3 0 271.52 281.59 27.94 o 11 -3 0 44.55 38.31 8.08 o 0 -2 0 4281.04 4488.39 211.06 o 1 -2 0 8219.57 9056.94 409.34 o 2 -2 0 5375.54 5941.61 225.65 o 3 -2 0 2429.69 2456.30 68.67 o 5 -2 0 594.26 610.16 14.50 o 6 -2 0 1124.74 1134.23 43.84 o 7 -2 0 256.06 260.38 12.50 o 8 -2 0 194.59 191.85 11.36 o 9 -2 0 501.79 507.60 22.81 o 10 -2 0 167.50 172.24 12.76 o 11 -2 0 24.93 21.15 5.08 o 1 -1 0 10347.51 10551.25 491.69 o 2 -1 0 3756.78 4031.21 127.67 o 3 -1 0 258.40 266.55 4.05 o 5 -1 0 857.78 868.74 44.04 o 6 -1 0 351.06 358.27 7.91 o 7 -1 0 1630.43 1585.81 41.79 o 8 -1 0 1245.65 1236.29 31.10 o 9 -1 0 141.99 144.77 7.49 o 10 -1 0 110.78 116.55 9.21 o 11 -1 0 150.05 152.83 9.31 o 2 0 0 2720.08 2889.92 107.84 o 3 0 0 434.68 388.90 30.40 o 4 0 0 656.98 662.44 13.73 o 5 0 0 839.27 819.96 20.24 o 6 0 0 1198.65 1220.07 25.60 o 7 0 0 125.54 122.83 4.50 o 8 0 0 3.38 2.81 1.49 o 9 0 0 498.64 486.66 12.01 o 10 0 0 22.27 20.45 2.45 o 11 0 0 69.14 63.71 6.03 o 12 0 0 82.20 77.59 7.13 o 1 1 0 10238.34 10530.97 490.84 o 2 1 0 3648.94 3992.29 106.10 o 3 1 0 259.45 278.26 4.17 o 4 1 0 428.13 413.08 6.44 o 5 1 0 885.07 883.98 29.43 o 6 1 0 331.93 323.37 8.23 o 7 1 0 1697.38 1640.52 47.87 o 8 1 0 1203.46 1151.35 26.28 o 9 1 0 153.81 151.94 5.06 o 10 1 0 98.40 100.84 5.50 o 11 1 0 136.19 150.74 10.93 o 0 2 0 4170.39 4296.83 201.98 o 1 2 0 8644.60 9407.76 423.66 o 2 2 0 5188.81 5591.22 209.99 o 3 2 0 2326.93 2442.04 54.78 o 4 2 0 120.54 112.69 2.97 o 5 2 0 547.99 581.07 11.26 o 6 2 0 1149.95 1151.82 24.47 o 7 2 0 251.39 246.48 12.53 o 8 2 0 200.24 197.59 12.26 o 9 2 0 410.23 395.88 35.37 o 10 2 0 169.56 167.85 6.90 o 11 2 0 18.23 12.72 2.53 o 1 3 0 869.45 844.81 20.15 o 2 3 0 1733.56 1801.19 45.75 o 3 3 0 800.99 861.07 20.33 o 4 3 0 871.38 862.06 17.40 o 5 3 0 1914.74 1931.65 48.28 o 6 3 0 274.45 276.88 10.37 o 7 3 0 362.16 371.38 8.55 o 8 3 0 166.12 169.81 11.09 o 9 3 0 47.71 48.70 6.96 o 10 3 0 268.13 269.67 10.31 o 11 3 0 41.31 45.73 6.05 o 0 4 0 457.21 422.94 13.33 o 1 4 0 630.62 630.11 15.41 o 2 4 0 316.41 320.25 10.39 o 3 4 0 2578.97 2584.41 78.84 o 4 4 0 65.35 73.37 4.40 o 5 4 0 532.89 539.72 11.48 o 6 4 0 879.27 871.80 19.27 o 7 4 0 119.95 124.18 5.87 o 8 4 0 282.67 280.18 9.49 o 9 4 0 248.78 241.24 7.02 o 10 4 0 71.04 73.22 9.16 o 11 4 0 3.32 1.66 4.51 o 1 5 0 754.62 748.82 22.90 o 2 5 0 955.08 971.64 25.99 o 3 5 0 134.73 135.13 7.53 o 4 5 0 936.69 977.87 28.20 o 5 5 0 1398.18 1429.95 45.46 o 6 5 0 15.57 15.88 2.11 o 7 5 0 527.04 549.30 16.01 o 8 5 0 330.76 324.60 12.62 o 9 5 0 5.20 1.80 2.14 o 10 5 0 36.77 16.87 13.44 o 0 6 0 2401.93 2348.53 127.79 o 1 6 0 12.64 16.14 2.82 o 2 6 0 283.32 268.20 10.16 o 3 6 0 506.59 517.99 20.02 o 4 6 0 715.01 727.80 23.45 o 5 6 0 367.27 387.11 14.32 o 6 6 0 536.88 539.90 14.56 o 7 6 0 63.37 66.52 4.87 o 8 6 0 4.23 4.60 2.16 o 9 6 0 201.09 214.48 14.50 o 1 7 0 370.48 385.29 14.02 o 2 7 0 657.04 662.36 22.40 o 3 7 0 29.17 21.90 5.07 o 4 7 0 409.00 415.24 16.49 o 5 7 0 151.15 163.54 9.78 o 6 7 0 93.98 101.70 5.58 o 7 7 0 145.63 158.00 7.19 o 8 7 0 95.10 93.76 5.49 o 0 8 0 256.67 258.18 29.66 o 1 8 0 77.68 72.13 6.75 o 2 8 0 154.05 156.16 9.96 o 3 8 0 383.22 396.55 17.26 o 4 8 0 222.03 233.16 12.83 o 5 8 0 26.57 35.46 7.58 o 6 8 0 92.57 105.04 6.66 o 7 8 0 54.96 58.47 7.56 o 1 9 0 156.93 163.49 11.44 o 2 9 0 84.89 87.24 15.83 o 3 9 0 5.49 6.61 4.17 o 4 9 0 146.22 156.55 11.63 o 5 9 0 165.25 176.83 17.97 o -5 -9 1 47.89 51.28 7.70 o -4 -9 1 87.31 110.01 9.88 o -3 -9 1 31.66 33.74 7.77 o -2 -9 1 101.08 97.99 11.43 o -1 -9 1 89.84 88.27 11.05 o 0 -9 1 24.21 22.75 6.67 o 1 -9 1 79.69 82.08 15.40 o 2 -9 1 114.18 117.47 16.86 o 3 -9 1 66.85 65.28 10.32 o 4 -9 1 53.43 62.42 8.11 o -7 -8 1 7.10 10.08 5.83 o -6 -8 1 122.70 124.23 9.69 o -5 -8 1 92.89 92.16 7.75 o -4 -8 1 19.19 16.99 5.94 o -3 -8 1 21.43 24.64 4.37 o -2 -8 1 110.38 111.65 8.53 o -1 -8 1 12.71 6.45 4.01 o 0 -8 1 141.66 134.93 9.33 o 1 -8 1 102.10 111.41 8.44 o 2 -8 1 21.27 20.65 4.80 o 3 -8 1 240.79 213.39 15.56 o 4 -8 1 233.88 216.14 12.88 o 5 -8 1 32.83 33.80 6.42 o 6 -8 1 15.01 10.23 5.23 o -8 -7 1 55.14 63.40 6.47 o -7 -7 1 255.85 253.18 12.89 o -6 -7 1 28.79 28.67 4.73 o -5 -7 1 14.36 14.83 4.11 o -4 -7 1 273.44 255.48 17.28 o -3 -7 1 427.15 420.40 16.10 o -2 -7 1 242.70 239.10 10.36 o -1 -7 1 240.48 237.42 11.50 o 0 -7 1 112.00 99.16 10.49 o 1 -7 1 190.90 202.87 10.08 o 2 -7 1 1119.52 1082.40 36.89 o 3 -7 1 80.34 82.43 7.03 o 4 -7 1 69.35 70.27 6.63 o 5 -7 1 50.40 56.15 7.24 o 6 -7 1 78.05 89.77 7.67 o 7 -7 1 52.11 59.35 8.90 o 8 -7 1 62.51 69.99 7.64 o -9 -6 1 100.93 110.88 8.33 o -8 -6 1 21.11 22.23 4.29 o -7 -6 1 19.17 20.23 4.27 o -6 -6 1 342.65 329.28 13.37 o -5 -6 1 401.21 388.40 13.80 o -4 -6 1 210.92 204.33 10.83 o -3 -6 1 211.73 199.90 8.32 o -2 -6 1 193.31 186.73 10.19 o -1 -6 1 11.24 11.87 3.00 o 0 -6 1 1658.26 1564.12 50.28 o 1 -6 1 279.71 281.57 13.39 o 2 -6 1 49.83 48.53 6.67 o 3 -6 1 275.30 272.13 12.20 o 4 -6 1 724.41 706.27 23.65 o 5 -6 1 12.08 10.11 3.29 o 6 -6 1 306.30 288.96 13.15 o 7 -6 1 34.22 38.84 6.64 o 8 -6 1 44.56 48.26 6.21 o 9 -6 1 115.87 116.45 9.91 o -10 -5 1 34.95 34.88 7.31 o -9 -5 1 22.84 19.21 6.85 o -8 -5 1 107.16 113.50 8.84 o -7 -5 1 224.38 221.17 9.84 o -6 -5 1 310.58 284.55 12.34 o -5 -5 1 144.42 139.39 7.26 o -4 -5 1 699.93 690.29 19.73 o -3 -5 1 342.68 338.59 10.88 o -2 -5 1 791.41 763.98 21.89 o -1 -5 1 1011.14 982.68 27.18 o 0 -5 1 345.67 347.61 13.19 o 1 -5 1 265.83 250.92 8.63 o 2 -5 1 1245.18 1222.82 39.72 o 3 -5 1 1032.82 1017.62 32.91 o 4 -5 1 82.60 72.96 10.11 o 5 -5 1 666.54 623.57 20.48 o 6 -5 1 69.48 62.62 7.15 o 7 -5 1 189.08 202.40 10.90 o 8 -5 1 135.35 129.49 8.62 o 9 -5 1 44.75 33.48 8.33 o 10 -5 1 13.73 16.76 6.42 o -11 -4 1 2.35 -1.54 7.34 o -10 -4 1 7.77 9.96 9.19 o -9 -4 1 116.28 102.79 18.87 o -8 -4 1 117.43 123.65 9.73 o -7 -4 1 18.91 16.75 2.74 o -6 -4 1 68.86 71.42 4.41 o -5 -4 1 361.40 361.20 10.59 o -4 -4 1 344.04 348.91 10.03 o -3 -4 1 3238.84 3172.65 105.37 o -2 -4 1 797.86 751.28 18.61 o -1 -4 1 735.01 716.71 19.31 o 0 -4 1 216.39 191.94 6.84 o 1 -4 1 1532.29 1480.56 41.64 o 2 -4 1 989.93 1061.67 30.16 o 3 -4 1 1197.71 1186.14 34.05 o 4 -4 1 643.77 639.30 17.96 o 5 -4 1 228.88 235.07 8.81 o 6 -4 1 63.31 68.33 5.39 o 7 -4 1 477.47 466.10 16.11 o 8 -4 1 62.42 53.69 14.56 o 9 -4 1 67.92 78.10 16.67 o 10 -4 1 46.45 36.25 16.33 o -11 -3 1 23.03 25.69 6.76 o -10 -3 1 484.18 456.08 24.23 o -9 -3 1 5.47 6.96 3.34 o -8 -3 1 69.83 79.52 6.76 o -7 -3 1 49.03 49.01 4.80 o -6 -3 1 665.16 649.67 17.21 o -5 -3 1 296.52 264.25 8.47 o -4 -3 1 1255.89 1199.22 29.47 o -3 -3 1 176.98 194.84 5.06 o -2 -3 1 213.15 207.67 6.29 o -1 -3 1 1619.29 1501.82 37.76 o 0 -3 1 313.80 303.40 7.01 o 1 -3 1 52.68 75.18 4.91 o 2 -3 1 1142.60 1136.11 28.09 o 3 -3 1 3362.47 3488.11 114.46 o 4 -3 1 604.50 585.91 14.98 o 5 -3 1 1569.59 1546.95 49.84 o 6 -3 1 305.61 297.22 10.23 o 7 -3 1 29.83 39.25 6.14 o 8 -3 1 317.67 319.75 17.95 o 9 -3 1 154.74 147.72 13.13 o 10 -3 1 64.93 87.89 10.08 o 11 -3 1 57.65 45.81 15.47 o -12 -2 1 32.98 50.13 5.82 o -11 -2 1 49.08 48.89 5.05 o -10 -2 1 36.84 35.68 5.97 o -9 -2 1 259.72 246.88 19.15 o -8 -2 1 243.82 235.60 19.90 o -7 -2 1 33.04 28.97 6.99 o -6 -2 1 300.43 301.51 11.33 o -5 -2 1 925.33 920.35 21.69 o -4 -2 1 206.32 203.97 4.84 o -3 -2 1 4052.77 4286.83 144.12 o -2 -2 1 4205.25 4326.17 142.74 o -1 -2 1 2062.33 2075.11 53.72 o 0 -2 1 989.05 989.60 21.45 o 1 -2 1 3309.08 3432.39 102.18 o 2 -2 1 1140.89 1231.53 44.94 o 3 -2 1 2037.48 2061.42 54.41 o 4 -2 1 476.04 471.69 11.01 o 5 -2 1 151.86 136.92 5.11 o 6 -2 1 443.03 408.52 18.44 o 7 -2 1 1472.21 1486.92 65.82 o 8 -2 1 100.01 105.04 8.51 o 9 -2 1 253.76 267.60 23.72 o 10 -2 1 211.80 196.38 14.36 o 11 -2 1 60.71 64.99 6.88 o -12 -1 1 21.38 24.75 4.40 o -11 -1 1 147.65 156.52 9.89 o -10 -1 1 131.84 138.02 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1 1612.76 1657.68 36.84 o 7 0 1 445.41 439.42 8.50 o 8 0 1 765.07 749.47 15.38 o 9 0 1 114.10 113.12 4.10 o 10 0 1 314.73 283.27 12.49 o 11 0 1 57.66 59.01 8.03 o -12 1 1 19.48 16.79 5.17 o -11 1 1 126.75 124.72 9.65 o -10 1 1 120.20 119.91 4.60 o -9 1 1 217.93 219.79 8.89 o -8 1 1 538.00 531.29 12.40 o -7 1 1 1621.73 1561.97 35.19 o -6 1 1 538.21 555.69 12.42 o -5 1 1 337.47 314.59 5.23 o -4 1 1 699.10 656.37 11.30 o -3 1 1 296.33 281.43 4.69 o -2 1 1 3629.37 3922.41 103.17 o -1 1 1 1651.55 1738.34 35.96 o 0 1 1 2700.13 2897.86 78.12 o 1 1 1 1130.54 1112.17 23.00 o 2 1 1 8248.55 9135.69 423.21 o 3 1 1 649.75 658.76 9.98 o 4 1 1 920.79 910.07 30.94 o 5 1 1 1183.42 1115.22 39.73 o 6 1 1 355.92 349.21 14.79 o 7 1 1 145.66 137.07 4.68 o 8 1 1 530.73 509.85 11.17 o 9 1 1 241.45 245.37 8.17 o 10 1 1 9.20 7.95 2.59 o 11 1 1 144.03 134.87 11.13 o -12 2 1 53.65 41.54 6.22 o -11 2 1 32.17 32.43 3.47 o -10 2 1 37.46 34.50 3.69 o -9 2 1 212.65 191.80 7.52 o -8 2 1 286.25 295.13 12.52 o -7 2 1 21.28 24.55 1.96 o -6 2 1 257.80 254.28 5.41 o -5 2 1 934.21 956.48 18.70 o -4 2 1 187.60 197.58 5.47 o -3 2 1 3872.53 4044.57 110.58 o -2 2 1 4139.62 4237.32 140.13 o -1 2 1 2152.78 2174.43 58.00 o 1 2 1 2904.14 3062.28 92.99 o 2 2 1 1117.14 1226.60 28.63 o 3 2 1 1837.90 1828.41 49.38 o 4 2 1 426.36 439.08 7.96 o 5 2 1 148.03 135.55 6.61 o 6 2 1 551.15 529.18 20.44 o 7 2 1 1628.89 1601.98 70.19 o 8 2 1 104.92 95.77 9.55 o 9 2 1 212.74 214.98 9.18 o 10 2 1 190.10 170.88 6.26 o 11 2 1 62.52 53.51 6.34 o -11 3 1 37.13 33.76 4.30 o -10 3 1 487.84 454.42 15.35 o -9 3 1 3.90 2.08 2.01 o -8 3 1 59.61 64.75 6.01 o -7 3 1 25.26 24.70 2.61 o -6 3 1 691.41 691.92 14.89 o -5 3 1 257.49 237.41 5.78 o -4 3 1 1240.71 1199.58 25.16 o -3 3 1 151.96 169.72 5.91 o -2 3 1 249.82 240.56 6.50 o -1 3 1 1759.78 1669.55 42.06 o 0 3 1 302.18 298.96 6.84 o 1 3 1 39.48 58.48 3.34 o 2 3 1 899.77 900.60 24.41 o 3 3 1 3321.83 3435.85 113.12 o 4 3 1 608.49 603.62 15.62 o 5 3 1 1711.57 1732.04 38.20 o 6 3 1 319.43 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