#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211719.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_2211719_Fobs loop_ _publ_author_name 'Wang, Li-Bin' 'Pan, Ya-Ru' 'Zhan, Pei-Ying' 'Niu, Yan-Ling' 'Zhang, Gao-Quan' _publ_section_title ; catena-Poly[[diaquacopper(II)]-\m-pyridine-2,4-dicarboxylato-\k^3^N,O^2^:O^4^] ; _journal_coeditor_code BH2064 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m204 _journal_page_last m206 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.797 _cell_angle_gamma 90.000 _cell_length_a 7.1529 _cell_length_b 13.5737 _cell_length_c 9.1813 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7561 _[local]_cod_data_source_file bh2064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.51 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2285.60 2623.28 90.27 o 6 0 0 143.84 161.52 14.25 o 8 0 0 290.88 287.34 34.81 o 1 1 0 6205.61 6504.36 336.50 o 2 1 0 1071.59 1170.98 28.65 o 3 1 0 4818.13 4890.35 95.11 o 4 1 0 169.96 179.13 13.38 o 5 1 0 191.19 189.81 13.79 o 6 1 0 21.44 13.12 8.62 o 7 1 0 2649.68 2707.29 79.95 o 8 1 0 94.19 106.92 17.46 o 0 2 0 3392.88 3199.55 75.45 o 1 2 0 5049.02 4237.49 94.28 o 2 2 0 79.52 75.76 6.49 o 3 2 0 10120.46 11480.31 183.09 o 4 2 0 4073.63 4304.95 72.43 o 5 2 0 2201.04 2200.06 62.02 o 6 2 0 70.88 69.18 10.95 o 7 2 0 12.36 -5.44 14.10 o 8 2 0 149.87 172.51 21.21 o 1 3 0 111.36 98.95 7.95 o 2 3 0 8339.76 8007.74 301.83 o 3 3 0 964.46 1067.02 30.97 o 4 3 0 2648.61 2724.67 57.79 o 5 3 0 2057.18 2069.04 60.22 o 6 3 0 760.22 797.73 32.13 o 7 3 0 135.84 147.04 16.24 o 8 3 0 427.77 465.23 28.85 o 0 4 0 338.64 323.83 11.21 o 1 4 0 7733.25 7314.79 213.14 o 2 4 0 691.16 738.71 31.50 o 3 4 0 3093.38 3276.83 98.07 o 4 4 0 1077.70 1131.07 28.42 o 5 4 0 2647.76 2710.21 67.60 o 6 4 0 29.53 35.59 9.05 o 7 4 0 56.27 48.57 11.83 o 8 4 0 55.48 54.55 13.66 o 1 5 0 364.94 240.58 63.10 o 2 5 0 12638.84 10814.97 355.20 o 3 5 0 1467.54 1302.86 52.78 o 4 5 0 538.66 538.70 17.60 o 5 5 0 108.94 118.93 9.42 o 6 5 0 1785.54 1688.98 54.79 o 7 5 0 125.76 141.22 34.96 o 8 5 0 273.83 245.48 22.16 o 0 6 0 2874.46 2554.40 98.43 o 1 6 0 101.75 143.90 6.14 o 2 6 0 367.98 397.10 15.30 o 3 6 0 812.68 716.81 34.08 o 4 6 0 1659.64 1602.81 66.31 o 5 6 0 2644.76 2560.91 85.57 o 6 6 0 352.73 355.84 16.83 o 7 6 0 151.78 154.31 20.66 o 8 6 0 21.96 15.31 11.90 o 1 7 0 2384.23 2041.58 37.16 o 2 7 0 464.44 423.68 16.54 o 3 7 0 4125.91 3522.09 264.75 o 4 7 0 1144.51 1077.40 35.05 o 5 7 0 69.58 71.07 10.55 o 6 7 0 8.81 9.81 8.16 o 7 7 0 1334.37 1312.82 71.63 o 0 8 0 6310.22 5976.27 141.44 o 1 8 0 147.12 189.28 7.59 o 2 8 0 1036.94 990.11 42.41 o 3 8 0 2.28 7.09 3.55 o 4 8 0 130.27 124.23 9.24 o 5 8 0 266.49 235.84 12.84 o 6 8 0 948.72 816.45 59.96 o 7 8 0 26.27 19.14 10.63 o 1 9 0 536.56 493.24 13.66 o 2 9 0 3211.09 3132.93 65.61 o 3 9 0 1201.67 1165.46 25.83 o 4 9 0 405.65 401.97 13.91 o 5 9 0 8.23 -0.31 5.12 o 6 9 0 234.24 219.56 17.64 o 7 9 0 1066.82 1019.55 59.39 o 0 10 0 470.15 399.28 17.56 o 1 10 0 2282.41 2330.58 44.05 o 2 10 0 31.34 32.12 10.03 o 3 10 0 18.92 19.26 5.17 o 4 10 0 1135.18 1142.66 31.20 o 5 10 0 1197.72 1156.40 41.66 o 6 10 0 129.75 140.64 15.29 o 7 10 0 202.03 202.20 19.66 o 1 11 0 603.34 544.61 15.70 o 2 11 0 1087.63 1114.58 29.67 o 3 11 0 404.97 394.49 13.78 o 4 11 0 860.77 768.39 30.53 o 5 11 0 124.80 108.99 25.77 o 6 11 0 548.07 513.64 27.19 o 0 12 0 4.04 -2.46 4.75 o 1 12 0 435.16 485.86 15.24 o 2 12 0 12.22 13.35 5.58 o 3 12 0 211.81 217.99 15.56 o 4 12 0 65.18 76.42 11.19 o 5 12 0 1091.48 995.59 38.78 o 6 12 0 76.35 62.05 12.35 o 1 13 0 30.21 35.72 5.81 o 2 13 0 55.80 80.35 11.13 o 3 13 0 919.96 937.34 35.09 o 4 13 0 241.26 242.55 48.70 o 5 13 0 17.05 12.55 8.56 o 6 13 0 151.72 114.55 22.41 o 0 14 0 1618.22 1746.89 74.47 o 1 14 0 173.16 186.58 30.93 o 2 14 0 382.49 414.19 22.05 o 3 14 0 107.75 90.92 17.46 o 4 14 0 785.20 831.27 35.22 o 5 14 0 57.35 51.00 11.68 o 1 15 0 264.71 338.16 28.82 o 2 15 0 7.30 4.98 7.01 o 3 15 0 375.20 405.54 23.40 o 4 15 0 91.11 99.34 35.69 o 1 16 0 0.51 4.65 10.64 o 2 16 0 75.51 112.79 19.83 o 3 16 0 136.03 154.52 22.62 o 4 16 0 119.26 139.23 23.34 o 2 17 0 314.31 327.42 31.30 o -9 0 1 1599.34 2307.74 119.19 o -7 0 1 174.99 186.02 22.62 o -5 0 1 6027.22 6088.35 211.02 o -3 0 1 1451.01 1233.25 47.82 o 1 0 1 17894.09 25955.51 3269.96 o 3 0 1 971.80 1105.38 46.27 o 5 0 1 1572.55 1706.82 73.75 o 7 0 1 347.98 311.00 32.33 o -9 1 1 40.12 71.97 23.19 o -8 1 1 214.08 225.58 20.37 o -7 1 1 286.99 237.70 25.05 o -6 1 1 2133.38 2173.18 62.92 o -5 1 1 57.12 45.83 8.22 o -4 1 1 189.07 214.88 16.78 o -3 1 1 767.79 865.37 35.22 o -2 1 1 9093.00 6570.96 2008.23 o -1 1 1 2689.27 2819.96 53.43 o 0 1 1 5576.90 5886.84 138.21 o 1 1 1 901.31 987.67 25.89 o 2 1 1 2315.26 2239.05 151.21 o 3 1 1 62.19 41.90 5.10 o 4 1 1 3695.58 3801.25 254.34 o 5 1 1 24.88 19.47 8.25 o 6 1 1 90.52 72.64 11.42 o 7 1 1 383.47 407.83 25.34 o 8 1 1 1268.82 1298.83 53.23 o -9 2 1 739.38 851.39 61.66 o -8 2 1 1083.95 1057.52 67.91 o -7 2 1 354.42 369.72 22.29 o -6 2 1 707.32 637.00 69.36 o -5 2 1 660.05 640.61 38.32 o -4 2 1 2465.49 2470.15 63.50 o -3 2 1 421.80 340.67 10.36 o -2 2 1 13.20 20.51 2.13 o -1 2 1 184.20 187.96 9.89 o 0 2 1 72.43 51.75 5.37 o 1 2 1 87.72 76.59 4.20 o 2 2 1 118.89 177.46 11.83 o 3 2 1 181.51 240.05 31.14 o 4 2 1 858.07 990.06 43.15 o 5 2 1 4118.66 4494.41 193.25 o 6 2 1 1248.20 1279.46 53.19 o 7 2 1 463.12 476.43 56.70 o 8 2 1 47.43 56.81 16.24 o -9 3 1 13.71 -8.78 16.94 o -8 3 1 4.95 0.93 9.86 o -7 3 1 1076.98 1088.44 40.86 o -6 3 1 182.88 159.00 13.64 o -5 3 1 1576.81 1689.78 49.37 o -4 3 1 114.77 144.17 6.98 o -3 3 1 3615.49 3791.24 87.59 o -2 3 1 2380.73 2529.11 45.33 o -1 3 1 2070.13 1970.85 30.85 o 0 3 1 19.57 25.46 2.50 o 1 3 1 456.51 518.05 26.28 o 2 3 1 115.61 138.71 9.76 o 3 3 1 8579.59 10709.72 1828.44 o 4 3 1 258.14 397.18 63.26 o 5 3 1 1276.95 1246.98 60.22 o 6 3 1 20.15 7.58 8.83 o 7 3 1 396.10 411.62 25.52 o 8 3 1 65.90 61.82 16.63 o -8 4 1 307.68 293.97 22.64 o -7 4 1 314.70 241.29 26.29 o -6 4 1 717.36 701.90 43.59 o -5 4 1 400.53 415.16 19.55 o -4 4 1 8374.28 8214.62 133.08 o -3 4 1 0.42 -1.47 2.11 o -2 4 1 2.49 10.94 2.05 o -1 4 1 2988.10 2875.38 48.33 o 0 4 1 7491.35 6758.51 271.96 o 1 4 1 89.88 107.92 5.61 o 2 4 1 13808.86 13706.07 522.69 o 3 4 1 208.30 219.99 19.87 o 4 4 1 795.58 1009.44 120.77 o 5 4 1 102.39 112.37 9.71 o 6 4 1 732.51 808.84 49.06 o 7 4 1 1.52 0.94 9.20 o 8 4 1 1.77 -4.53 10.26 o -8 5 1 55.75 71.52 14.19 o -7 5 1 849.69 876.25 85.88 o -6 5 1 294.08 314.31 37.60 o -5 5 1 1842.83 1865.94 43.42 o -4 5 1 14.02 10.68 3.23 o -3 5 1 850.17 751.15 24.88 o -2 5 1 4552.40 4564.56 76.26 o -1 5 1 3856.46 3345.36 56.28 o 0 5 1 951.50 934.51 21.14 o 1 5 1 1758.91 1869.98 39.10 o 2 5 1 438.84 421.09 13.02 o 3 5 1 5191.07 4988.35 98.96 o 4 5 1 259.35 271.70 12.75 o 5 5 1 634.97 609.30 26.20 o 6 5 1 449.47 424.00 23.33 o 7 5 1 145.56 147.29 17.35 o 8 5 1 115.40 129.77 37.13 o -8 6 1 460.17 436.18 37.70 o -7 6 1 232.81 218.92 18.26 o -6 6 1 37.10 40.98 17.46 o -5 6 1 622.53 629.80 22.84 o -4 6 1 850.33 848.21 24.10 o -3 6 1 1422.71 1256.32 28.07 o -2 6 1 2025.15 2123.83 55.15 o -1 6 1 5612.52 5784.25 95.56 o 0 6 1 232.42 220.49 9.81 o 1 6 1 6999.83 6822.43 112.52 o 2 6 1 806.12 742.23 19.70 o 3 6 1 63.11 55.45 6.08 o 4 6 1 502.93 465.91 22.03 o 5 6 1 966.43 1051.54 30.06 o 6 6 1 2467.94 2670.22 100.10 o 7 6 1 41.20 50.78 13.22 o 8 6 1 2.85 23.86 18.59 o -8 7 1 115.49 124.98 22.41 o -7 7 1 90.24 104.22 19.62 o -6 7 1 2213.05 1963.55 85.73 o -5 7 1 125.86 99.09 18.39 o -4 7 1 4.90 2.76 3.29 o -3 7 1 7.24 1.96 2.94 o -2 7 1 7363.07 7182.73 132.53 o -1 7 1 2455.54 2579.14 56.68 o 0 7 1 585.18 522.98 17.70 o 1 7 1 113.40 155.41 6.64 o 2 7 1 1147.51 1057.51 48.49 o 3 7 1 82.90 86.44 7.35 o 4 7 1 338.98 342.17 14.46 o 5 7 1 129.86 171.34 18.38 o 6 7 1 75.11 64.04 9.52 o 7 7 1 108.31 151.91 42.30 o 8 7 1 593.76 522.01 46.58 o -8 8 1 168.51 240.35 32.64 o -7 8 1 522.24 508.79 38.63 o -6 8 1 12.67 3.59 6.81 o -5 8 1 491.84 532.32 19.23 o -4 8 1 669.47 662.50 21.06 o -3 8 1 1039.83 959.04 21.51 o -2 8 1 29.13 33.49 4.23 o -1 8 1 430.42 393.00 11.03 o 0 8 1 105.71 125.18 7.13 o 1 8 1 6835.37 6425.94 107.54 o 2 8 1 304.35 294.86 10.20 o 3 8 1 99.28 105.21 8.24 o 4 8 1 450.45 439.11 17.03 o 5 8 1 989.26 983.09 29.25 o 6 8 1 67.49 79.55 10.16 o 7 8 1 210.30 182.50 32.38 o -7 9 1 492.54 433.80 71.84 o -6 9 1 1267.57 1140.77 91.62 o -5 9 1 123.31 118.05 15.91 o -4 9 1 608.72 586.82 19.57 o -3 9 1 1120.32 1083.67 24.06 o -2 9 1 3784.66 3684.97 65.05 o -1 9 1 2439.91 2491.39 45.53 o 0 9 1 960.63 693.07 152.88 o 1 9 1 418.82 473.56 13.29 o 2 9 1 1793.98 1730.98 34.53 o 3 9 1 279.13 275.34 10.96 o 4 9 1 12.66 5.64 5.23 o 5 9 1 105.29 114.86 10.45 o 6 9 1 130.76 102.59 13.95 o 7 9 1 85.24 85.18 15.00 o -7 10 1 106.52 83.89 14.46 o -6 10 1 194.42 174.92 19.11 o -5 10 1 39.72 32.11 8.65 o -4 10 1 1853.21 1822.33 83.25 o -3 10 1 370.34 360.81 14.47 o -2 10 1 2119.15 2194.10 42.13 o -1 10 1 207.27 205.89 8.82 o 0 10 1 2683.98 2593.67 62.17 o 1 10 1 1643.74 1553.64 35.57 o 2 10 1 548.78 548.31 15.68 o 3 10 1 145.96 158.28 8.82 o 4 10 1 241.32 248.31 11.66 o 5 10 1 762.97 772.95 26.05 o 6 10 1 527.90 512.12 38.11 o 7 10 1 300.16 266.69 31.19 o -7 11 1 318.73 227.75 29.33 o -6 11 1 1.30 7.64 7.96 o -5 11 1 1260.19 1098.51 72.92 o -4 11 1 5.46 3.51 6.21 o -3 11 1 751.06 771.08 29.72 o -2 11 1 1228.57 1158.44 38.22 o -1 11 1 1980.90 1997.14 39.21 o 0 11 1 484.49 515.88 14.88 o 1 11 1 1276.10 1224.24 27.07 o 2 11 1 24.21 17.47 4.41 o 3 11 1 2305.63 2233.51 44.79 o 4 11 1 348.61 351.16 14.24 o 5 11 1 221.84 234.47 18.14 o 6 11 1 0.06 1.05 7.83 o -6 12 1 5.31 6.20 8.16 o -5 12 1 2.66 11.23 7.34 o -4 12 1 2001.05 1888.89 151.63 o -3 12 1 48.79 56.80 10.04 o -2 12 1 112.35 115.16 11.94 o -1 12 1 33.95 34.69 6.45 o 0 12 1 416.45 423.91 13.71 o 1 12 1 21.26 24.72 5.22 o 2 12 1 756.05 809.31 21.39 o 3 12 1 40.78 33.81 5.97 o 4 12 1 385.11 431.83 20.48 o 5 12 1 55.75 53.63 10.88 o 6 12 1 459.30 486.40 27.42 o -6 13 1 108.65 69.93 19.42 o -5 13 1 304.34 324.82 21.76 o -4 13 1 138.70 128.16 13.91 o -3 13 1 118.86 120.48 13.22 o -2 13 1 2080.09 2181.37 64.06 o -1 13 1 984.53 1062.53 37.11 o 0 13 1 174.64 190.16 15.12 o 1 13 1 80.59 77.20 13.30 o 2 13 1 67.77 74.32 7.34 o 3 13 1 1445.00 1432.20 52.56 o 4 13 1 282.12 277.36 18.81 o 5 13 1 177.31 150.92 16.11 o -5 14 1 158.06 98.39 14.60 o -4 14 1 449.36 454.30 24.79 o -3 14 1 644.41 757.76 32.43 o -2 14 1 332.51 335.86 25.41 o -1 14 1 458.76 460.97 23.02 o 0 14 1 228.92 210.67 15.95 o 1 14 1 1558.44 1697.16 67.37 o 2 14 1 22.37 36.14 7.39 o 3 14 1 162.39 159.22 20.86 o 4 14 1 190.97 231.43 52.57 o 5 14 1 241.70 239.81 59.29 o -5 15 1 1.43 -0.52 13.63 o -4 15 1 94.41 135.99 15.98 o -3 15 1 0.07 -6.79 6.79 o -2 15 1 570.28 619.47 28.95 o -1 15 1 133.95 149.55 14.71 o 0 15 1 614.54 695.66 29.98 o 1 15 1 2.95 10.74 10.02 o 2 15 1 520.20 588.74 38.84 o 3 15 1 5.21 10.23 10.85 o 4 15 1 612.31 704.00 44.93 o -4 16 1 0.85 11.36 13.84 o -3 16 1 268.02 326.71 22.24 o -2 16 1 5.36 7.14 7.96 o -1 16 1 48.03 30.26 12.91 o 0 16 1 168.19 200.69 24.17 o 3 16 1 0.50 6.71 11.57 o -3 17 1 4.18 5.78 12.50 o -2 17 1 203.52 234.36 27.47 o -1 17 1 197.51 229.40 26.65 o -8 0 2 1252.77 1303.28 66.83 o -6 0 2 48.64 49.99 12.81 o -4 0 2 7811.20 8106.79 271.02 o 0 0 2 8444.80 9798.03 213.88 o 2 0 2 958.01 823.45 25.25 o 4 0 2 1142.98 1187.59 54.64 o 6 0 2 638.33 641.41 41.52 o 8 0 2 1348.30 1526.06 84.70 o -9 1 2 349.61 541.67 143.31 o -8 1 2 37.44 41.78 11.66 o -7 1 2 209.07 245.89 17.42 o -6 1 2 25.84 33.58 7.90 o -5 1 2 2753.43 2832.07 58.26 o -4 1 2 56.80 55.65 4.80 o -3 1 2 64.07 44.02 23.44 o -2 1 2 495.98 607.60 12.01 o -1 1 2 18512.56 20329.54 285.92 o 0 1 2 3663.66 4039.87 58.39 o 1 1 2 3875.57 4055.14 68.32 o 2 1 2 2740.27 3198.02 55.65 o 3 1 2 1064.68 1116.70 29.39 o 4 1 2 386.95 425.37 23.87 o 5 1 2 1229.66 1216.25 41.69 o 6 1 2 30.21 26.16 9.92 o 7 1 2 83.94 85.71 14.89 o 8 1 2 182.51 168.27 33.93 o -9 2 2 43.89 31.60 13.54 o -8 2 2 742.34 772.71 73.23 o -7 2 2 785.66 825.39 59.54 o -6 2 2 2142.48 2278.25 64.76 o -5 2 2 488.79 496.24 15.43 o -4 2 2 939.98 926.09 26.66 o -3 2 2 322.75 294.25 13.82 o -2 2 2 94.03 128.15 4.60 o -1 2 2 4284.56 4618.87 85.60 o 0 2 2 3081.86 3402.70 77.05 o 1 2 2 588.47 609.26 12.38 o 2 2 2 818.59 755.72 32.85 o 3 2 2 232.24 185.66 9.69 o 4 2 2 1.53 -4.46 4.46 o 5 2 2 340.72 314.94 15.64 o 6 2 2 1034.48 1039.24 40.46 o 7 2 2 970.81 983.01 67.08 o 8 2 2 452.29 412.27 29.87 o -9 3 2 53.58 57.43 20.86 o -8 3 2 1.01 -10.17 10.17 o -7 3 2 318.84 321.17 19.99 o -6 3 2 1706.22 1757.60 52.95 o -5 3 2 538.00 543.79 16.17 o -4 3 2 3203.31 3186.65 63.03 o -3 3 2 500.74 548.75 16.52 o -2 3 2 1715.70 1625.62 52.08 o -1 3 2 42.12 35.96 3.25 o 0 3 2 1408.34 1306.99 26.93 o 1 3 2 389.53 403.01 25.49 o 2 3 2 65.82 58.49 5.24 o 3 3 2 70.67 91.56 7.58 o 4 3 2 3814.45 4216.58 122.04 o 5 3 2 510.33 522.80 30.34 o 6 3 2 364.46 372.58 23.55 o 7 3 2 25.54 20.31 10.67 o 8 3 2 228.25 230.64 33.98 o -8 4 2 37.64 51.28 17.87 o -7 4 2 329.95 357.85 21.54 o -6 4 2 0.71 0.77 10.90 o -5 4 2 380.97 409.64 18.97 o -4 4 2 49.60 64.76 5.50 o -3 4 2 17365.05 17720.10 402.21 o -2 4 2 916.02 939.45 24.70 o -1 4 2 1221.38 1212.66 21.83 o 0 4 2 347.73 330.58 10.09 o 1 4 2 870.59 717.28 21.41 o 2 4 2 661.81 676.22 31.06 o 3 4 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