#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211535.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_2211535_Fobs loop_ _publ_author_name 'Che, Guang-Bo' 'Wang, Jian' 'Sun, Jun' 'Lu, Lu' 'Yu, Zhi-Xin' _publ_section_title ; Poly[[[(pyrazino[2,3-f][1,10]phenanthroline-\k^2^N,N')cadmium(II)]-\m~3~-pyridine-2,5-dicarboxylato-\k^3^O,O':N,O:O'':O''] monohydrate] ; _journal_coeditor_code NG2138 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3257 _journal_page_last m3259 _journal_volume 62 _journal_year 2006 _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 92.644 _cell_angle_gamma 90.000 _cell_length_a 10.7545 _cell_length_b 10.6307 _cell_length_c 17.1266 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file ng2138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.81 _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 0 201.38 140.37 6.59 o 3 0 0 919.60 879.63 10.44 o 4 0 0 5406.75 5441.42 105.65 o 5 0 0 21551.17 22020.10 405.52 o 6 0 0 15621.81 15992.66 276.33 o 7 0 0 14456.20 14519.04 248.80 o 8 0 0 4167.40 4080.44 49.04 o 9 0 0 19.04 16.69 5.24 o 10 0 0 2536.24 2536.38 32.77 o 11 0 0 2449.18 2440.39 42.22 o 12 0 0 1169.34 1135.19 38.80 o 13 0 0 1236.94 1181.73 32.14 o 2 1 0 4274.56 4197.99 35.65 o 3 1 0 3539.27 3578.30 32.74 o 4 1 0 4778.50 4753.13 54.09 o 5 1 0 2137.57 2180.48 25.68 o 6 1 0 558.80 637.95 9.52 o 7 1 0 3508.47 3372.41 34.17 o 8 1 0 950.79 957.81 13.19 o 9 1 0 503.52 509.33 13.43 o 10 1 0 284.56 330.75 11.12 o 11 1 0 111.18 135.14 11.70 o 12 1 0 14.19 14.91 6.29 o 13 1 0 105.31 100.63 9.77 o 0 2 0 6337.27 6340.50 90.59 o 1 2 0 3755.97 3664.35 35.99 o 2 2 0 884.19 897.67 14.78 o 3 2 0 488.68 418.92 7.32 o 4 2 0 2502.85 2547.56 47.52 o 5 2 0 1530.00 1505.08 16.05 o 6 2 0 413.98 402.22 21.02 o 7 2 0 1796.58 1876.62 19.61 o 8 2 0 690.53 736.53 22.10 o 9 2 0 368.74 383.00 17.57 o 10 2 0 195.65 200.86 9.90 o 11 2 0 86.71 97.30 9.16 o 12 2 0 40.01 39.89 7.03 o 13 2 0 244.42 243.87 13.08 o 1 3 0 942.81 973.36 15.60 o 2 3 0 11351.90 10914.51 142.92 o 3 3 0 24812.23 24984.02 417.40 o 4 3 0 18316.11 18183.15 269.32 o 5 3 0 2952.96 3093.97 31.18 o 6 3 0 50.81 69.71 5.48 o 7 3 0 1927.17 1876.43 22.01 o 8 3 0 2568.83 2659.60 39.08 o 9 3 0 6587.75 6418.18 84.60 o 10 3 0 3280.42 3211.71 45.39 o 11 3 0 1684.77 1642.23 24.53 o 12 3 0 45.01 45.96 6.66 o 13 3 0 436.01 406.93 13.87 o 0 4 0 22.65 27.90 15.88 o 1 4 0 3205.34 3117.33 36.60 o 2 4 0 356.37 446.02 43.31 o 3 4 0 4.42 15.57 9.53 o 4 4 0 432.51 633.83 70.34 o 5 4 0 815.08 773.41 12.97 o 6 4 0 1065.08 990.50 15.94 o 7 4 0 1990.97 1999.45 27.39 o 8 4 0 682.90 669.78 12.21 o 9 4 0 42.48 42.98 5.61 o 10 4 0 156.16 158.45 12.82 o 11 4 0 614.52 605.48 14.03 o 12 4 0 807.50 783.31 17.20 o 13 4 0 92.88 68.35 14.39 o 1 5 0 652.69 760.96 44.13 o 2 5 0 1259.54 1204.55 52.76 o 3 5 0 741.48 802.16 22.03 o 4 5 0 2140.97 2013.97 45.54 o 5 5 0 46.01 61.90 13.47 o 6 5 0 20.75 113.11 26.70 o 7 5 0 367.03 453.81 21.75 o 8 5 0 1208.54 1212.33 19.39 o 9 5 0 439.77 436.29 10.58 o 10 5 0 46.31 62.06 5.92 o 11 5 0 25.98 19.44 6.40 o 12 5 0 1.85 0.01 6.85 o 0 6 0 11001.88 11002.79 226.89 o 1 6 0 6795.01 6764.86 97.33 o 2 6 0 4450.96 4566.28 54.93 o 3 6 0 4.73 9.56 6.52 o 4 6 0 1892.52 1900.88 49.84 o 5 6 0 3512.48 3479.85 45.17 o 6 6 0 6738.24 6584.48 89.70 o 7 6 0 4201.26 4262.95 54.17 o 8 6 0 767.60 816.96 14.11 o 9 6 0 1.78 2.57 5.40 o 10 6 0 368.19 413.10 12.13 o 11 6 0 924.47 918.27 19.52 o 12 6 0 1089.73 1143.86 41.89 o 1 7 0 931.69 1022.44 20.56 o 2 7 0 2483.19 2380.21 40.10 o 3 7 0 9319.05 9277.51 129.68 o 4 7 0 3860.07 3899.26 54.05 o 5 7 0 126.32 116.33 10.66 o 6 7 0 221.62 250.14 11.55 o 7 7 0 831.56 884.50 17.06 o 8 7 0 1813.71 1824.52 27.46 o 9 7 0 1397.24 1437.56 24.39 o 10 7 0 493.87 517.29 32.28 o 11 7 0 166.08 185.19 11.49 o 12 7 0 0.76 2.92 14.26 o 0 8 0 21.87 34.00 17.82 o 1 8 0 461.45 461.47 17.35 o 2 8 0 308.92 288.03 24.75 o 3 8 0 448.77 433.85 16.81 o 4 8 0 5.43 16.27 8.49 o 5 8 0 1062.10 1033.26 28.99 o 6 8 0 68.43 71.53 9.52 o 7 8 0 250.89 258.46 17.77 o 8 8 0 0.52 1.52 6.05 o 9 8 0 9.56 11.06 6.02 o 10 8 0 1.94 0.48 7.97 o 11 8 0 67.33 50.77 15.08 o 1 9 0 1919.14 1867.80 34.65 o 2 9 0 1991.53 1942.05 40.03 o 3 9 0 6836.55 6514.11 101.78 o 4 9 0 5777.01 5710.81 89.53 o 5 9 0 1280.27 1293.39 30.54 o 6 9 0 15.09 16.54 7.07 o 7 9 0 721.96 771.42 19.80 o 8 9 0 1356.96 1364.95 28.97 o 9 9 0 1333.97 1239.10 23.50 o 10 9 0 1114.53 1101.97 30.64 o 0 10 0 3597.76 3563.53 90.40 o 1 10 0 2050.04 2050.83 47.57 o 2 10 0 1380.52 1325.23 29.89 o 3 10 0 393.73 387.76 27.34 o 4 10 0 623.29 632.94 20.79 o 5 10 0 1265.49 1269.10 30.79 o 6 10 0 890.20 863.93 23.88 o 7 10 0 830.88 844.77 23.66 o 8 10 0 52.14 54.12 10.28 o 9 10 0 15.69 25.15 13.22 o 1 11 0 11.81 -5.23 8.44 o 2 11 0 383.81 363.80 19.49 o 3 11 0 84.15 93.31 13.42 o 4 11 0 149.32 122.43 13.51 o 5 11 0 0.85 -1.72 8.84 o 6 11 0 14.02 -3.51 10.40 o 7 11 0 14.55 8.77 8.67 o 8 11 0 94.50 85.09 11.74 o 0 12 0 1528.94 1411.97 54.32 o 1 12 0 1573.29 1487.09 44.13 o 2 12 0 541.88 512.73 21.57 o 3 12 0 79.62 63.06 13.64 o 4 12 0 715.63 730.83 25.39 o 5 12 0 1815.52 1674.30 40.29 o 6 12 0 1526.30 1415.28 39.65 o 1 13 0 149.22 139.11 14.17 o 2 13 0 405.49 396.03 31.00 o 3 13 0 381.01 415.33 30.66 o 4 13 0 570.89 576.45 38.90 o -13 1 1 350.43 385.80 11.47 o -12 1 1 836.68 852.99 36.30 o -11 1 1 2922.27 2970.87 35.15 o -10 1 1 3191.97 3222.76 38.21 o -9 1 1 1020.31 1027.52 16.46 o -8 1 1 277.68 295.78 11.28 o -7 1 1 2179.39 2065.83 17.55 o -6 1 1 10343.93 10450.39 100.77 o -5 1 1 22393.33 23381.55 271.60 o -4 1 1 7598.95 7500.82 57.66 o -3 1 1 11918.83 11983.65 120.94 o -2 1 1 6791.76 7030.95 59.88 o 2 1 1 36033.21 40141.98 780.38 o 3 1 1 2510.32 2343.62 18.31 o 4 1 1 11.08 24.58 3.35 o 5 1 1 2981.75 3144.28 31.16 o 6 1 1 9649.46 10111.31 115.90 o 7 1 1 3207.51 3109.57 31.04 o 8 1 1 4035.33 3941.62 39.94 o 9 1 1 7.59 13.12 5.46 o 10 1 1 192.03 210.21 16.65 o 11 1 1 189.58 211.66 10.12 o 12 1 1 442.32 442.18 10.49 o 13 1 1 797.14 848.38 22.90 o -13 2 1 916.61 868.14 19.10 o -12 2 1 15.49 16.17 6.15 o -11 2 1 3.64 -6.83 7.43 o -10 2 1 155.56 167.50 12.76 o -9 2 1 2092.84 2114.85 27.41 o -8 2 1 5784.97 5933.03 64.52 o -7 2 1 4725.41 4765.30 43.84 o -6 2 1 6987.92 7521.66 71.01 o -5 2 1 2562.55 2708.02 27.16 o -4 2 1 13079.84 13648.98 161.44 o -3 2 1 15178.90 15381.21 188.57 o -2 2 1 3537.75 3488.29 32.98 o -1 2 1 4642.66 4529.62 47.56 o 0 2 1 3792.64 3761.37 35.13 o 1 2 1 5803.09 5644.72 56.59 o 2 2 1 285.72 483.21 9.56 o 3 2 1 11658.75 11844.69 149.30 o 4 2 1 12573.60 12161.06 127.42 o 5 2 1 11432.40 11386.38 130.80 o 6 2 1 454.08 407.43 8.83 o 7 2 1 125.54 174.51 8.68 o 8 2 1 739.70 720.61 11.66 o 9 2 1 2198.46 2175.50 28.95 o 10 2 1 4284.04 4405.60 54.73 o 11 2 1 1813.97 1841.64 26.21 o 12 2 1 335.59 354.94 10.75 o 13 2 1 0.36 -4.94 7.86 o -13 3 1 163.63 138.10 8.17 o -12 3 1 42.06 37.46 6.59 o -11 3 1 10.18 13.55 5.01 o -10 3 1 22.02 35.10 6.90 o -9 3 1 79.25 97.46 6.01 o -8 3 1 3.28 3.01 4.04 o -7 3 1 6.64 -0.57 6.51 o -6 3 1 293.10 286.38 13.06 o -5 3 1 2201.50 2455.65 22.86 o -4 3 1 228.51 236.82 10.04 o -3 3 1 803.64 782.83 38.89 o -2 3 1 1818.39 1912.12 29.54 o -1 3 1 823.82 846.00 32.72 o 0 3 1 5243.92 5185.97 59.10 o 1 3 1 343.54 363.76 15.29 o 2 3 1 326.57 344.56 9.06 o 3 3 1 832.09 851.83 13.57 o 4 3 1 79.69 397.30 22.79 o 5 3 1 7.27 19.26 8.37 o 6 3 1 37.20 29.88 3.90 o 7 3 1 27.20 21.57 4.12 o 8 3 1 2.64 9.92 6.80 o 9 3 1 83.49 82.38 7.68 o 10 3 1 15.11 14.69 5.80 o 11 3 1 3.06 8.11 6.18 o 12 3 1 1.48 2.54 5.38 o 13 3 1 154.12 145.64 12.09 o -13 4 1 834.33 842.74 25.60 o -12 4 1 410.81 373.73 12.94 o -11 4 1 65.32 58.28 8.60 o -10 4 1 1195.39 1191.44 18.29 o -9 4 1 2708.57 2610.98 30.88 o -8 4 1 1556.02 1537.29 20.13 o -7 4 1 3882.62 3875.93 45.32 o -6 4 1 2387.47 2397.79 22.35 o -5 4 1 723.02 882.49 14.84 o -4 4 1 3951.51 4068.87 53.13 o -3 4 1 7577.84 7562.48 80.46 o -2 4 1 12342.66 12115.80 164.47 o -1 4 1 7437.61 7325.99 91.11 o 0 4 1 112.83 123.91 6.33 o 1 4 1 7.20 19.91 15.88 o 2 4 1 2840.81 2688.80 36.62 o 3 4 1 12486.16 12846.04 184.99 o 4 4 1 19177.74 19606.72 315.27 o 5 4 1 2140.46 2118.29 28.34 o 6 4 1 49.45 27.06 4.15 o 7 4 1 17.38 12.02 6.63 o 8 4 1 699.60 728.30 23.43 o 9 4 1 2070.48 2033.28 31.83 o 10 4 1 2192.33 2106.87 32.91 o 11 4 1 910.03 928.74 20.13 o 12 4 1 303.83 329.53 17.77 o 13 4 1 78.66 96.20 11.99 o -13 5 1 200.77 301.36 26.73 o -12 5 1 933.78 971.34 30.70 o -11 5 1 1127.37 1156.22 33.20 o -10 5 1 1054.98 1077.61 16.37 o -9 5 1 254.83 298.25 13.32 o -8 5 1 113.28 157.80 12.72 o -7 5 1 386.25 404.56 12.58 o -6 5 1 4584.48 4617.21 48.40 o -5 5 1 3410.32 3368.68 47.38 o -4 5 1 9173.24 9529.81 128.51 o -3 5 1 3615.10 3721.69 43.16 o -2 5 1 216.95 262.78 12.94 o -1 5 1 6494.25 6677.46 79.32 o 0 5 1 10149.85 10038.47 137.11 o 1 5 1 13999.15 13711.87 197.04 o 2 5 1 9997.17 9866.67 134.98 o 3 5 1 1224.13 1259.99 17.75 o 4 5 1 305.29 408.78 17.82 o 5 5 1 1317.54 1291.69 19.32 o 6 5 1 4601.75 4689.35 62.98 o 7 5 1 7775.52 7709.20 90.06 o 8 5 1 2147.28 2107.75 28.66 o 9 5 1 1197.20 1263.82 21.50 o 10 5 1 2.61 10.46 6.93 o 11 5 1 424.41 459.29 16.13 o 12 5 1 963.74 905.73 40.99 o -12 6 1 9.02 38.48 16.77 o -11 6 1 22.02 18.70 5.74 o -10 6 1 47.90 52.67 5.40 o -9 6 1 8.32 14.23 8.07 o -8 6 1 1111.50 1091.82 20.36 o -7 6 1 426.34 507.26 17.21 o -6 6 1 14.48 11.42 5.69 o -5 6 1 84.78 76.16 5.89 o -4 6 1 136.55 133.36 10.17 o -3 6 1 1746.06 1671.07 24.00 o -2 6 1 4524.77 4739.19 59.70 o -1 6 1 13.95 17.17 8.26 o 0 6 1 250.59 230.41 18.64 o 1 6 1 391.59 438.11 22.01 o 2 6 1 481.47 533.31 34.26 o 3 6 1 1468.37 1514.87 22.71 o 4 6 1 586.51 581.25 16.74 o 5 6 1 645.38 632.94 14.57 o 6 6 1 20.24 18.79 6.11 o 7 6 1 0.68 -5.83 5.83 o 8 6 1 30.62 33.20 5.46 o 9 6 1 28.89 22.30 7.06 o 10 6 1 14.33 32.12 8.98 o 11 6 1 159.39 149.66 15.21 o 12 6 1 0.14 5.72 7.21 o -12 7 1 471.97 528.84 30.49 o -11 7 1 702.65 744.05 25.83 o -10 7 1 386.86 384.16 13.08 o -9 7 1 527.35 527.05 24.03 o -8 7 1 0.17 4.87 6.09 o -7 7 1 575.58 575.19 17.89 o -6 7 1 2150.83 2108.23 32.82 o -5 7 1 1521.94 1453.46 25.51 o -4 7 1 1902.97 1831.00 35.48 o -3 7 1 619.94 574.17 17.34 o -2 7 1 2262.21 2436.75 36.40 o -1 7 1 230.79 209.00 15.72 o 0 7 1 1558.82 1641.27 24.92 o 1 7 1 9215.51 9254.82 133.25 o 2 7 1 2675.65 2589.88 35.30 o 3 7 1 171.80 171.15 12.99 o 4 7 1 13.01 21.61 8.29 o 5 7 1 56.44 67.44 9.19 o 6 7 1 1963.70 1956.94 35.87 o 7 7 1 1849.08 1909.18 28.92 o 8 7 1 818.78 829.48 16.80 o 9 7 1 995.20 993.40 22.93 o 10 7 1 6.15 9.58 6.99 o 11 7 1 359.61 332.39 13.29 o -11 8 1 1.22 7.72 10.37 o -10 8 1 540.85 559.75 33.73 o -9 8 1 1399.49 1366.06 37.50 o -8 8 1 2928.77 2894.31 44.40 o -7 8 1 1926.24 2047.36 35.03 o -6 8 1 1285.22 1335.04 24.11 o -5 8 1 207.29 292.50 37.84 o -4 8 1 1526.59 1493.39 24.54 o -3 8 1 2977.49 2791.41 46.31 o -2 8 1 9796.94 9894.67 157.91 o -1 8 1 4546.29 4601.00 67.71 o 0 8 1 1106.22 1116.60 23.56 o 1 8 1 62.92 87.59 11.31 o 2 8 1 2509.29 2640.31 38.91 o 3 8 1 2464.03 2403.94 42.65 o 4 8 1 343.74 341.47 12.96 o 5 8 1 8501.66 8367.67 129.37 o 6 8 1 950.09 1010.69 22.48 o 7 8 1 7.61 1.42 9.44 o 8 8 1 860.36 921.89 17.88 o 9 8 1 1417.67 1457.24 23.32 o 10 8 1 1200.90 1149.74 23.21 o 11 8 1 578.94 621.02 24.49 o -10 9 1 33.19 2.57 12.03 o -9 9 1 100.42 95.05 11.76 o -8 9 1 0.02 6.15 6.73 o -7 9 1 75.12 74.33 9.94 o -6 9 1 14.08 13.55 6.40 o -5 9 1 251.40 269.72 12.90 o -4 9 1 207.11 227.53 13.48 o -3 9 1 87.90 64.51 13.14 o -2 9 1 1998.78 2003.55 35.92 o -1 9 1 0.22 -9.20 9.38 o 0 9 1 475.45 416.22 18.63 o 1 9 1 864.23 835.57 22.03 o 2 9 1 45.50 44.72 9.82 o 3 9 1 216.64 266.22 17.40 o 4 9 1 102.72 87.06 10.64 o 5 9 1 0.15 10.20 8.35 o 6 9 1 100.89 102.05 9.67 o 7 9 1 306.23 304.33 13.75 o 8 9 1 122.33 134.78 15.73 o 9 9 1 1.42 -0.02 7.41 o 10 9 1 19.45 17.14 8.48 o -9 10 1 963.54 1032.02 31.80 o -8 10 1 1321.01 1261.45 29.40 o -7 10 1 534.58 552.69 19.66 o -6 10 1 315.44 326.37 21.37 o -5 10 1 222.53 250.94 19.65 o -4 10 1 5.25 2.69 8.86 o -3 10 1 1072.79 1034.40 28.14 o -2 10 1 5831.66 5658.91 92.14 o -1 10 1 2197.91 2124.89 40.45 o 0 10 1 378.47 390.12 16.85 o 1 10 1 0.08 -8.78 8.78 o 2 10 1 390.75 356.25 15.45 o 3 10 1 745.74 748.71 23.27 o 4 10 1 1713.79 1792.53 35.35 o 5 10 1 803.72 878.73 28.91 o 6 10 1 441.86 426.81 37.04 o 7 10 1 0.71 -3.45 8.73 o 8 10 1 161.78 175.59 16.28 o 9 10 1 538.18 578.00 17.76 o -8 11 1 162.22 143.03 16.91 o -7 11 1 466.39 499.30 31.22 o -6 11 1 1374.71 1374.27 32.24 o -5 11 1 1748.38 1713.39 59.75 o -4 11 1 2166.42 2175.41 45.54 o -3 11 1 481.07 481.00 17.11 o -2 11 1 37.58 36.27 12.48 o -1 11 1 771.49 744.36 25.76 o 0 11 1 2976.07 2993.40 59.08 o 1 11 1 3357.72 3342.84 71.82 o 2 11 1 1791.76 1730.73 41.22 o 3 11 1 243.93 221.50 18.16 o 4 11 1 271.53 274.00 15.79 o 5 11 1 1003.37 956.04 29.31 o 6 11 1 1934.07 1847.33 37.19 o 7 11 1 1087.21 1044.23 27.64 o 8 11 1 592.41 569.93 20.95 o -6 12 1 90.06 68.86 13.59 o -5 12 1 19.79 -2.54 8.54 o -4 12 1 52.78 56.66 13.40 o -3 12 1 180.32 188.25 15.43 o -2 12 1 411.98 369.02 19.46 o -1 12 1 36.88 48.52 10.86 o 0 12 1 97.16 107.47 13.96 o 1 12 1 93.67 79.92 12.35 o 2 12 1 8.66 -11.74 11.74 o 3 12 1 173.79 150.50 18.45 o 4 12 1 346.79 345.98 18.33 o 5 12 1 62.63 66.06 14.11 o 6 12 1 33.74 7.43 11.10 o -4 13 1 93.17 124.02 19.74 o -3 13 1 225.51 234.17 33.01 o -2 13 1 0.14 1.49 11.61 o -1 13 1 125.78 124.34 19.01 o 0 13 1 232.52 243.28 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