#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180828 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015970.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_2015970_Fobs loop_ _publ_author_name 'Cai, Jin-Hua' 'Wu, Zhi-Hong' 'Huang, Ying-Heng' 'Yin, Xu-Ju' 'Jiang, Yi-Min' _publ_section_title ; A novel helical copper complex: catena-poly[[[aquacopper(II)]-\m-N-(3-carboxy-2-oxidobenzylidene-\kO^2^)glycinato-\k^3^N,O':O'] monohydrate] ; _journal_coeditor_code AV3081 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m267 _journal_page_last m269 _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 90.645 _cell_angle_gamma 90.000 _cell_length_a 8.3145 _cell_length_b 6.9681 _cell_length_c 19.4602 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file av3081Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.68 _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 2145.53 1919.31 96.31 o 3 0 0 27890.87 26961.91 728.94 o 4 0 0 1344.54 1104.31 29.42 o 5 0 0 888.69 724.32 21.10 o 6 0 0 1839.47 1699.37 53.54 o 7 0 0 311.79 307.48 16.20 o 8 0 0 2663.98 2446.66 82.15 o 9 0 0 345.44 285.41 22.37 o 1 1 0 9772.26 10712.85 262.20 o 2 1 0 837.15 805.98 20.10 o 3 1 0 454.60 634.19 31.87 o 4 1 0 7507.08 8256.84 157.67 o 5 1 0 853.92 884.44 17.82 o 6 1 0 650.80 622.92 15.71 o 7 1 0 95.00 84.50 5.52 o 8 1 0 9.02 8.48 5.05 o 9 1 0 301.32 256.48 17.96 o 10 1 0 99.38 100.52 17.19 o 0 2 0 2629.21 3454.71 142.27 o 1 2 0 434.08 357.11 15.04 o 2 2 0 126.52 104.43 5.41 o 3 2 0 731.80 792.88 35.01 o 4 2 0 3264.86 3345.46 66.31 o 5 2 0 320.47 303.03 9.77 o 6 2 0 199.88 199.93 11.90 o 7 2 0 283.22 300.55 12.70 o 8 2 0 15.40 25.72 6.67 o 9 2 0 5.84 0.98 8.52 o 10 2 0 110.16 90.34 16.58 o 1 3 0 405.14 369.27 23.16 o 2 3 0 8427.51 8711.40 215.99 o 3 3 0 935.84 933.59 24.88 o 4 3 0 10.97 29.65 6.96 o 5 3 0 4319.82 4180.12 95.76 o 6 3 0 2332.52 2314.13 61.13 o 7 3 0 750.71 746.39 27.21 o 8 3 0 461.47 450.49 20.37 o 9 3 0 456.25 466.52 27.85 o 10 3 0 393.56 431.12 27.71 o 0 4 0 207.14 204.72 17.02 o 1 4 0 2848.72 2839.94 87.61 o 2 4 0 290.55 262.78 12.04 o 3 4 0 600.65 595.86 25.26 o 4 4 0 750.63 642.82 29.32 o 5 4 0 30.11 29.18 6.19 o 6 4 0 4.35 6.66 6.36 o 7 4 0 216.12 225.11 14.34 o 8 4 0 3.27 -3.00 6.49 o 9 4 0 15.45 12.33 7.95 o 1 5 0 87.38 80.76 9.17 o 2 5 0 529.07 506.58 19.85 o 3 5 0 790.00 745.91 34.20 o 4 5 0 3.15 7.60 7.50 o 5 5 0 265.12 249.64 16.90 o 6 5 0 970.70 940.47 38.21 o 7 5 0 432.41 392.75 24.03 o 8 5 0 16.82 13.49 9.29 o 0 6 0 1587.06 1748.54 86.66 o 1 6 0 373.31 360.12 20.35 o 2 6 0 88.51 112.96 13.25 o 3 6 0 623.99 700.40 35.02 o 4 6 0 582.55 562.41 41.22 o 5 6 0 185.82 195.13 16.13 o 6 6 0 77.22 67.18 11.56 o 7 6 0 461.67 458.25 26.24 o 1 7 0 118.32 120.47 14.43 o 2 7 0 86.71 90.46 13.34 o 3 7 0 163.39 196.49 18.75 o 4 7 0 3.83 6.14 11.23 o 5 7 0 210.18 235.91 18.65 o 6 7 0 204.05 205.97 18.44 o 0 8 0 198.40 227.52 25.44 o 1 8 0 61.53 59.12 15.70 o 2 8 0 32.61 26.96 11.27 o 3 8 0 169.97 178.84 25.44 o 4 8 0 42.66 42.64 12.55 o -9 1 1 815.31 792.89 35.22 o -8 1 1 11.28 19.80 6.48 o -7 1 1 102.01 115.01 6.97 o -6 1 1 1379.12 1100.39 40.54 o -5 1 1 568.92 522.06 14.27 o -4 1 1 2280.84 2438.94 43.36 o -3 1 1 5674.48 5583.80 94.89 o -2 1 1 1766.45 1648.46 32.29 o -1 1 1 35.45 240.94 16.05 o 0 1 1 4066.80 4367.02 165.73 o 1 1 1 7576.52 7886.84 187.21 o 2 1 1 245.52 294.51 13.74 o 3 1 1 794.03 935.19 30.22 o 4 1 1 2319.63 2190.96 39.31 o 5 1 1 2704.08 2478.39 44.76 o 6 1 1 795.34 760.74 16.42 o 7 1 1 266.50 246.57 9.00 o 8 1 1 869.90 825.52 26.81 o 9 1 1 1723.00 1698.72 77.80 o 10 1 1 48.34 45.43 13.07 o -10 2 1 2.91 5.41 9.66 o -9 2 1 309.34 324.23 21.38 o -8 2 1 733.83 666.05 31.39 o -7 2 1 518.46 544.63 18.26 o -6 2 1 245.95 227.55 12.05 o -5 2 1 1368.32 1350.81 31.71 o -4 2 1 4508.47 4230.65 73.42 o -3 2 1 1916.96 2063.60 48.25 o -2 2 1 58.54 99.88 10.83 o -1 2 1 7075.75 6787.89 167.77 o 0 2 1 5169.11 5956.67 171.27 o 2 2 1 2136.39 1850.42 48.39 o 3 2 1 4548.98 4500.16 94.18 o 4 2 1 2151.70 2188.37 44.78 o 5 2 1 30.78 45.56 6.03 o 6 2 1 679.26 640.70 22.22 o 7 2 1 1248.45 1198.58 57.71 o 8 2 1 367.58 361.82 16.92 o 9 2 1 119.35 135.15 14.40 o 10 2 1 250.93 283.66 25.96 o -9 3 1 0.08 -4.05 8.58 o -8 3 1 26.06 26.11 7.53 o -7 3 1 10.67 13.61 6.28 o -6 3 1 21.76 22.88 5.87 o -5 3 1 4.59 7.52 4.72 o -4 3 1 104.35 107.38 8.45 o -3 3 1 5.31 12.86 4.99 o -2 3 1 71.02 55.54 5.10 o 0 3 1 126.95 125.83 8.40 o 1 3 1 122.48 138.02 21.27 o 2 3 1 65.31 87.18 7.94 o 3 3 1 490.14 435.08 15.41 o 4 3 1 169.19 182.31 10.44 o 5 3 1 50.99 48.27 6.06 o 6 3 1 284.96 298.71 14.86 o 7 3 1 22.67 17.77 6.49 o 8 3 1 30.74 20.78 7.05 o 9 3 1 5.97 3.80 7.24 o -9 4 1 213.29 224.71 16.21 o -8 4 1 328.16 318.36 17.78 o -7 4 1 114.50 114.11 10.88 o -6 4 1 338.85 320.82 14.35 o -5 4 1 345.66 320.17 13.89 o -4 4 1 2064.25 1827.63 67.12 o -3 4 1 255.30 317.94 13.32 o -2 4 1 60.74 196.58 30.62 o -1 4 1 1765.61 1716.50 71.62 o 0 4 1 21.52 47.02 6.90 o 1 4 1 28.03 107.21 25.92 o 2 4 1 3649.31 3413.25 152.96 o 3 4 1 2920.36 2968.29 78.87 o 4 4 1 738.96 644.46 22.57 o 5 4 1 405.25 374.07 19.54 o 6 4 1 609.24 615.51 27.45 o 7 4 1 596.38 571.14 27.03 o 8 4 1 42.27 65.63 25.66 o 9 4 1 130.27 137.78 14.57 o -8 5 1 32.77 39.57 10.54 o -7 5 1 97.26 101.03 12.77 o -6 5 1 475.97 432.44 23.30 o -5 5 1 75.94 69.04 13.55 o -4 5 1 136.17 114.63 12.68 o -3 5 1 1317.89 1274.03 51.41 o -2 5 1 1107.32 1203.34 43.51 o -1 5 1 46.82 71.62 8.95 o 0 5 1 668.51 698.62 29.02 o 1 5 1 1111.16 1111.53 40.90 o 2 5 1 1298.92 1275.41 50.65 o 3 5 1 1.32 43.97 9.23 o 4 5 1 465.11 437.39 18.50 o 5 5 1 894.43 869.75 35.16 o 6 5 1 722.16 695.72 31.22 o 7 5 1 6.23 11.50 8.03 o 8 5 1 277.02 277.03 19.76 o -7 6 1 5.93 -0.05 8.39 o -6 6 1 40.86 34.60 10.02 o -5 6 1 10.24 10.00 10.53 o -4 6 1 56.38 67.49 11.76 o -3 6 1 3.34 1.81 8.32 o -2 6 1 1.78 12.31 8.24 o -1 6 1 67.28 69.89 9.89 o 0 6 1 67.39 64.35 9.72 o 1 6 1 74.57 88.63 11.01 o 2 6 1 333.33 302.90 15.94 o 3 6 1 150.99 172.39 16.31 o 4 6 1 3.69 13.10 7.72 o 5 6 1 51.26 28.14 9.05 o 6 6 1 1.49 3.86 8.32 o 7 6 1 0.63 4.44 8.43 o -6 7 1 454.41 441.82 26.75 o -5 7 1 22.93 20.08 9.64 o -4 7 1 61.63 57.19 15.88 o -3 7 1 341.34 356.95 25.02 o -2 7 1 256.58 287.39 21.94 o -1 7 1 5.80 22.45 11.93 o 0 7 1 140.24 143.37 13.86 o 1 7 1 801.52 733.80 33.40 o 2 7 1 207.04 183.92 21.80 o 3 7 1 4.06 0.44 9.74 o 4 7 1 81.54 90.87 25.30 o 5 7 1 7.39 20.68 9.00 o 6 7 1 28.94 26.75 10.93 o -4 8 1 142.64 164.64 25.44 o -3 8 1 17.66 25.00 14.74 o -2 8 1 84.94 79.39 14.03 o -1 8 1 196.91 222.54 19.98 o 0 8 1 294.68 298.92 29.21 o 1 8 1 2.39 14.56 12.46 o 2 8 1 396.37 432.68 37.72 o 3 8 1 433.50 452.94 39.73 o 4 8 1 85.15 111.99 16.25 o -9 0 2 1097.99 1220.95 79.91 o -8 0 2 139.97 180.32 13.12 o -7 0 2 20.33 9.92 5.36 o -6 0 2 100.36 83.47 14.32 o -5 0 2 4038.08 3594.58 89.13 o -4 0 2 1742.94 1644.63 51.93 o -3 0 2 394.28 383.28 14.96 o -1 0 2 8514.08 9491.16 292.48 o 1 0 2 485.98 817.54 23.58 o 2 0 2 5504.05 5637.38 135.32 o 3 0 2 583.69 491.20 14.25 o 4 0 2 1378.26 1470.29 38.26 o 6 0 2 1828.66 1755.47 83.33 o 7 0 2 405.77 430.14 17.92 o 8 0 2 174.37 152.71 15.35 o 9 0 2 557.99 562.50 33.86 o -10 1 2 192.67 224.37 30.70 o -9 1 2 65.18 58.99 10.19 o -8 1 2 22.35 27.19 6.94 o -7 1 2 425.60 387.43 21.80 o -6 1 2 19.92 14.13 3.43 o -5 1 2 218.60 207.91 10.22 o -4 1 2 3783.23 4070.64 70.65 o -3 1 2 3757.75 3545.92 93.06 o -2 1 2 9181.56 9556.93 226.75 o -1 1 2 4067.28 4366.65 96.05 o 0 1 2 2036.36 2211.66 50.87 o 1 1 2 1872.55 1963.06 41.40 o 2 1 2 291.99 390.49 18.77 o 3 1 2 1248.89 1211.93 22.46 o 4 1 2 250.35 260.38 17.05 o 5 1 2 1416.51 1352.28 25.89 o 6 1 2 98.72 89.94 4.69 o 7 1 2 8.42 6.65 3.84 o 8 1 2 250.16 240.30 12.55 o 9 1 2 58.21 64.29 13.95 o 10 1 2 1.10 -7.02 10.96 o -10 2 2 51.23 29.71 12.50 o -9 2 2 475.81 470.73 26.70 o -8 2 2 1073.40 1042.81 39.03 o -7 2 2 3.94 4.01 4.66 o -6 2 2 47.07 55.93 7.02 o -5 2 2 2227.07 2138.01 43.89 o -4 2 2 1.71 6.61 2.20 o -3 2 2 0.18 9.03 5.35 o -2 2 2 3700.03 3762.08 85.08 o -1 2 2 2937.33 2803.89 63.68 o 0 2 2 37901.34 41441.64 1283.01 o 2 2 2 731.99 862.61 27.98 o 3 2 2 5383.89 5226.78 113.29 o 4 2 2 29.19 27.40 3.58 o 5 2 2 363.17 393.70 12.64 o 6 2 2 1332.36 1296.97 32.00 o 7 2 2 135.74 151.38 8.63 o 8 2 2 95.68 72.12 8.31 o 9 2 2 162.41 168.12 15.96 o 10 2 2 125.06 196.47 22.37 o -9 3 2 66.42 65.70 12.29 o -8 3 2 282.89 265.79 15.44 o -7 3 2 1790.09 1835.69 61.78 o -6 3 2 1531.18 1503.07 44.94 o -5 3 2 1.74 -0.17 5.73 o -4 3 2 210.36 273.01 31.01 o -3 3 2 6957.79 6617.60 148.78 o -2 3 2 617.21 614.26 17.66 o -1 3 2 59.79 159.20 12.02 o 0 3 2 7809.51 8201.20 236.11 o 1 3 2 4003.78 3994.44 118.31 o 3 3 2 3773.00 3801.18 81.77 o 4 3 2 5586.19 5613.58 132.47 o 5 3 2 3221.87 3156.11 73.81 o 6 3 2 665.35 649.74 23.82 o 7 3 2 4.67 2.04 5.72 o 8 3 2 627.96 654.47 25.65 o 9 3 2 165.41 172.82 13.18 o -9 4 2 155.37 135.05 13.07 o -8 4 2 297.74 294.33 17.14 o -7 4 2 15.90 13.53 7.18 o -6 4 2 97.06 82.31 7.89 o -5 4 2 91.48 82.68 9.33 o -4 4 2 205.65 193.76 12.56 o -3 4 2 671.89 666.70 30.23 o -2 4 2 491.47 494.04 21.28 o -1 4 2 646.60 632.35 25.11 o 0 4 2 3142.38 3771.49 113.99 o 1 4 2 0.61 25.68 15.74 o 2 4 2 109.95 89.80 10.09 o 3 4 2 962.40 908.08 24.07 o 4 4 2 123.26 142.44 9.43 o 5 4 2 91.67 80.06 9.85 o 6 4 2 253.07 236.12 15.87 o 7 4 2 114.57 93.21 11.16 o 8 4 2 17.00 20.89 8.53 o 9 4 2 98.32 114.30 14.02 o -8 5 2 46.14 41.14 10.37 o -7 5 2 665.40 643.67 30.93 o -6 5 2 651.88 613.97 29.20 o -5 5 2 75.69 69.57 11.04 o -4 5 2 321.05 349.22 21.84 o -3 5 2 514.83 520.21 38.55 o -2 5 2 73.83 86.40 8.13 o -1 5 2 686.48 744.83 30.17 o 0 5 2 231.57 228.87 14.70 o 1 5 2 48.95 78.79 19.95 o 2 5 2 249.99 249.33 15.37 o 3 5 2 136.58 134.12 9.87 o 4 5 2 2.29 6.11 6.77 o 5 5 2 95.60 83.93 10.59 o 6 5 2 21.71 17.34 8.35 o 7 5 2 65.00 67.20 10.14 o 8 5 2 170.03 150.87 15.18 o -7 6 2 1.58 -0.51 8.52 o -6 6 2 570.86 578.81 29.55 o -5 6 2 1469.07 1451.28 81.13 o -4 6 2 249.09 231.98 18.98 o -3 6 2 56.47 89.85 12.63 o -2 6 2 1347.52 1437.52 58.71 o -1 6 2 1374.17 1337.14 102.27 o 0 6 2 192.39 213.89 15.46 o 1 6 2 16.13 75.28 17.15 o 2 6 2 1440.54 1511.85 47.10 o 3 6 2 1103.34 1116.49 63.85 o 4 6 2 132.28 141.60 13.26 o 5 6 2 297.35 337.98 20.38 o 6 6 2 929.53 891.31 70.48 o 7 6 2 239.02 233.80 18.40 o -6 7 2 19.52 9.90 9.94 o -5 7 2 31.83 25.09 14.65 o -4 7 2 253.44 279.75 22.71 o -3 7 2 30.98 41.92 11.30 o -2 7 2 5.22 -5.71 11.40 o -1 7 2 152.98 141.92 19.91 o 0 7 2 237.37 249.61 19.17 o 1 7 2 126.16 116.50 15.17 o 2 7 2 14.35 13.60 11.67 o 3 7 2 47.45 52.07 10.97 o 4 7 2 56.95 50.58 10.60 o 5 7 2 47.71 44.06 10.47 o 6 7 2 75.48 68.41 12.29 o -4 8 2 6.50 6.93 14.12 o -3 8 2 18.85 18.93 11.41 o -2 8 2 113.64 129.41 17.00 o -1 8 2 124.39 127.16 15.70 o 0 8 2 140.49 116.83 18.77 o 1 8 2 0.92 -0.61 11.40 o 2 8 2 5.42 13.33 13.24 o 3 8 2 49.85 68.05 14.99 o 4 8 2 12.57 9.52 11.06 o -10 1 3 68.99 61.14 19.56 o -9 1 3 53.62 38.29 8.43 o -8 1 3 381.50 372.34 23.96 o -7 1 3 314.46 354.12 16.06 o -6 1 3 34.85 31.86 4.06 o -5 1 3 1625.61 1333.75 76.48 o -4 1 3 15818.95 15885.52 377.41 o -3 1 3 3164.09 2971.59 66.08 o -2 1 3 273.31 337.39 20.07 o -1 1 3 13551.18 14227.59 311.54 o 0 1 3 14988.93 15645.86 318.43 o 1 1 3 2422.77 2946.34 124.70 o 2 1 3 3950.26 3957.20 82.70 o 3 1 3 24.87 84.61 5.13 o 4 1 3 3017.55 2750.22 58.36 o 5 1 3 13.51 21.15 5.30 o 6 1 3 288.50 321.32 9.08 o 7 1 3 1421.11 1322.13 32.43 o 8 1 3 710.11 722.38 22.77 o 9 1 3 179.73 160.80 12.99 o 10 1 3 226.72 246.38 23.77 o -10 2 3 245.67 276.10 20.93 o -9 2 3 542.08 563.87 29.42 o -8 2 3 106.98 105.52 10.24 o -7 2 3 176.22 164.68 9.47 o -6 2 3 3117.69 3108.13 73.00 o -5 2 3 1825.98 1672.34 48.24 o -4 2 3 619.95 541.82 15.54 o -3 2 3 5264.61 4857.58 131.57 o -2 2 3 1271.21 1173.35 44.45 o -1 2 3 1205.81 1585.77 37.43 o 0 2 3 24889.91 28718.27 642.49 o 1 2 3 5832.86 5503.02 125.82 o 2 2 3 4349.55 4158.08 87.35 o 3 2 3 4.47 5.47 6.93 o 4 2 3 88.90 87.01 5.50 o 5 2 3 1745.23 1639.36 34.85 o 6 2 3 1899.28 1836.80 42.85 o 7 2 3 295.16 279.50 11.62 o 8 2 3 967.17 908.90 30.75 o 9 2 3 1434.78 1520.22 73.24 o 10 2 3 372.57 382.78 30.79 o -9 3 3 1.35 3.06 11.75 o -8 3 3 20.57 27.49 7.59 o -7 3 3 82.17 83.48 8.11 o -6 3 3 2.93 3.31 5.75 o -5 3 3 10.46 14.62 5.70 o -4 3 3 890.68 881.62 30.71 o -3 3 3 1157.20 1103.10 28.76 o -2 3 3 0.64 10.10 3.14 o -1 3 3 1425.60 1426.74 39.60 o 0 3 3 553.38 577.49 36.93 o 1 3 3 590.55 743.05 26.76 o 2 3 3 222.40 211.75 7.98 o 3 3 3 600.11 678.50 18.31 o 4 3 3 692.75 719.20 19.59 o 5 3 3 340.03 332.25 17.10 o 6 3 3 1151.16 1161.69 41.36 o 7 3 3 71.85 71.91 8.34 o 8 3 3 0.21 -3.62 5.92 o 9 3 3 7.10 2.43 8.02 o -9 4 3 499.86 511.31 30.84 o -8 4 3 58.98 61.53 12.31 o -7 4 3 415.30 376.18 16.50 o -6 4 3 1908.69 1726.89 46.11 o -5 4 3 378.46 392.58 19.30 o -4 4 3 31.06 33.60 6.83 o -3 4 3 136.00 230.42 26.53 o -2 4 3 1460.91 1578.72 44.82 o -1 4 3 1229.97 1243.58 44.21 o 0 4 3 1230.86 1358.52 45.98 o 1 4 3 1312.02 1194.82 68.11 o 2 4 3 6610.14 6605.95 153.84 o 3 4 3 3548.66 3495.99 76.85 o 4 4 3 615.90 559.07 19.13 o 5 4 3 1719.89 1691.72 56.05 o 6 4 3 1499.48 1541.32 53.28 o 7 4 3 11.50 8.93 7.44 o 8 4 3 29.74 32.01 9.25 o 9 4 3 213.26 255.73 19.07 o -8 5 3 296.58 282.45 18.06 o -7 5 3 325.37 310.20 18.08 o -6 5 3 29.31 33.24 6.99 o -5 5 3 752.56 717.84 35.23 o -4 5 3 481.24 494.22 27.16 o -3 5 3 714.76 670.83 32.58 o -2 5 3 57.42 59.36 10.79 o -1 5 3 1012.90 1167.27 42.35 o 0 5 3 2057.58 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