#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203704.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_2203704_Fobs loop_ _publ_author_name 'Bi, Wenhua' 'Sun, Daofeng' 'Cao, Rong' 'Wang, Yanqin' _publ_section_title ; catena-Poly[[aqua(phenanthroline)zinc(II)]-\m-cyclohexanedicarboxylato] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m711 _journal_page_last m712 _journal_volume 60 _journal_year 2004 _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 99.997 _cell_angle_gamma 90.000 _cell_length_a 10.0974 _cell_length_b 8.8974 _cell_length_c 20.2619 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file br6147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bb in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.96 _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 1 0 0 3551.26 3723.78 91.55 o 2 0 0 1247.70 1254.32 38.56 o 3 0 0 2442.49 2441.49 51.60 o 4 0 0 8.99 21.70 10.43 o 5 0 0 7186.28 7345.52 148.33 o 6 0 0 4.37 -16.71 17.13 o 7 0 0 846.31 750.84 36.40 o 8 0 0 2379.99 2181.83 95.39 o 9 0 0 173.04 184.44 49.53 o 10 0 0 632.24 893.09 82.96 o 11 0 0 184.06 184.36 64.04 o 1 1 0 656.24 704.95 12.88 o 2 1 0 746.96 835.73 31.27 o 3 1 0 87.05 80.86 11.06 o 4 1 0 502.91 521.24 15.72 o 5 1 0 281.50 274.39 24.12 o 6 1 0 849.77 763.63 24.03 o 7 1 0 1660.54 1652.34 42.90 o 8 1 0 0.88 12.15 43.44 o 9 1 0 181.44 192.85 39.61 o 10 1 0 18.43 105.70 40.45 o 11 1 0 194.42 203.25 47.47 o 0 2 0 938.99 1118.05 37.19 o 1 2 0 20228.80 21410.89 384.56 o 2 2 0 25068.85 26663.10 390.52 o 3 2 0 1720.25 1681.73 55.16 o 4 2 0 956.08 1069.29 66.58 o 5 2 0 1872.95 1683.24 32.61 o 6 2 0 2695.25 2670.90 82.67 o 7 2 0 313.66 313.31 42.31 o 8 2 0 459.42 438.10 57.36 o 9 2 0 218.40 191.98 45.31 o 10 2 0 894.26 809.97 53.40 o 11 2 0 150.01 225.51 47.34 o 1 3 0 6448.10 6172.70 117.77 o 2 3 0 3488.68 3427.63 69.23 o 3 3 0 10196.87 10363.96 186.00 o 4 3 0 2331.48 2076.99 53.56 o 5 3 0 1017.34 1018.98 38.54 o 6 3 0 463.36 421.63 29.86 o 7 3 0 1106.91 1041.68 60.78 o 8 3 0 30.37 5.90 24.20 o 9 3 0 598.04 504.23 37.68 o 10 3 0 7.02 84.84 47.84 o 11 3 0 278.11 317.05 79.21 o 0 4 0 5168.72 5410.83 151.67 o 1 4 0 2030.76 2217.11 96.93 o 2 4 0 26.67 23.24 18.05 o 3 4 0 1347.39 1424.69 52.20 o 4 4 0 479.72 358.37 35.94 o 5 4 0 239.36 156.84 42.94 o 6 4 0 166.38 168.30 27.97 o 7 4 0 30.99 34.29 25.35 o 8 4 0 5.90 -10.61 29.15 o 9 4 0 5.53 22.59 33.79 o 10 4 0 24.30 67.67 38.67 o 1 5 0 9037.23 8944.89 190.61 o 2 5 0 627.63 519.32 29.35 o 3 5 0 13.76 21.54 13.62 o 4 5 0 1542.97 1757.25 80.30 o 5 5 0 301.24 299.34 39.27 o 6 5 0 420.52 336.78 44.44 o 7 5 0 26.66 54.35 31.39 o 8 5 0 406.99 358.57 44.26 o 9 5 0 335.39 340.89 47.30 o 10 5 0 31.32 85.44 40.01 o 0 6 0 2351.28 2202.59 79.96 o 1 6 0 1967.39 1953.59 84.21 o 2 6 0 997.56 1048.97 44.23 o 3 6 0 1104.14 1068.69 59.28 o 4 6 0 356.99 312.76 44.61 o 5 6 0 624.85 580.91 52.78 o 6 6 0 1919.23 1813.70 91.80 o 7 6 0 8.89 -10.17 47.69 o 8 6 0 373.00 417.49 68.71 o 9 6 0 24.60 111.15 65.12 o 1 7 0 2.76 15.46 19.43 o 2 7 0 164.49 149.29 37.27 o 3 7 0 0.77 -8.25 34.94 o 4 7 0 39.12 123.90 40.77 o 5 7 0 221.50 330.52 58.62 o 6 7 0 97.79 100.47 49.69 o 7 7 0 248.54 208.37 60.87 o 8 7 0 91.20 178.10 67.20 o 0 8 0 2715.49 2733.64 105.14 o 1 8 0 2.36 101.27 26.94 o 3 8 0 982.35 1198.93 78.79 o 4 8 0 84.33 177.85 51.20 o 6 8 0 212.78 221.46 67.29 o 7 8 0 29.17 212.62 66.29 o 1 9 0 733.65 825.05 73.79 o 2 9 0 85.80 203.87 49.86 o 3 9 0 6.38 19.01 45.53 o 4 9 0 34.12 61.62 51.78 o 5 9 0 47.06 147.17 62.29 o 6 9 0 337.19 409.73 81.30 o 1 10 0 20.27 91.47 63.79 o 2 10 0 209.47 305.26 67.79 o 3 10 0 211.79 373.63 75.38 o -11 1 1 476.69 514.95 59.37 o -10 1 1 246.34 327.82 45.83 o -9 1 1 158.95 209.95 35.77 o -8 1 1 1353.93 1327.83 42.26 o -7 1 1 133.19 132.52 23.92 o -6 1 1 1387.92 1329.17 52.53 o -5 1 1 671.53 559.15 17.68 o -4 1 1 4.81 5.31 13.10 o -3 1 1 603.91 527.65 15.62 o -2 1 1 6095.34 5856.26 88.57 o -1 1 1 6345.38 6718.69 99.73 o 0 1 1 17608.30 18185.62 324.88 o 1 1 1 2371.27 2486.36 46.85 o 2 1 1 9035.19 8920.30 133.32 o 3 1 1 2936.27 2726.72 45.49 o 4 1 1 4926.79 4961.41 80.04 o 5 1 1 360.52 282.57 14.84 o 6 1 1 349.60 337.71 17.25 o 7 1 1 767.76 728.46 32.61 o 8 1 1 740.99 721.21 41.46 o 9 1 1 84.49 170.14 66.50 o 10 1 1 430.55 468.13 56.82 o 11 1 1 3.42 69.82 50.65 o -11 2 1 196.39 288.92 50.11 o -10 2 1 255.56 272.76 44.94 o -9 2 1 585.07 564.58 45.48 o -8 2 1 205.18 223.80 30.81 o -7 2 1 1320.00 1261.82 71.00 o -6 2 1 92.10 90.83 21.19 o -5 2 1 5051.99 5186.55 120.73 o -4 2 1 4184.08 4197.71 88.43 o -3 2 1 480.33 489.19 25.39 o -2 2 1 5288.42 5534.44 85.28 o -1 2 1 166.71 172.25 15.76 o 0 2 1 11869.97 12819.93 233.13 o 1 2 1 76154.83 77031.28 1368.29 o 2 2 1 4530.41 4809.93 75.31 o 3 2 1 1392.83 1399.65 37.62 o 4 2 1 7443.20 7749.24 169.39 o 5 2 1 59.85 96.22 15.31 o 6 2 1 1543.98 1470.19 47.43 o 7 2 1 1.60 -1.83 17.21 o 8 2 1 560.65 574.76 34.91 o 9 2 1 461.21 439.37 44.14 o 10 2 1 541.20 616.60 54.01 o 11 2 1 810.80 834.85 97.64 o -11 3 1 59.77 132.85 48.36 o -10 3 1 181.02 242.17 50.17 o -9 3 1 30.80 22.63 54.57 o -8 3 1 288.75 305.86 34.65 o -7 3 1 22.72 -4.00 65.95 o -6 3 1 16.06 18.77 18.13 o -5 3 1 16.72 9.16 18.18 o -4 3 1 197.64 195.45 18.45 o -3 3 1 1635.35 1618.68 31.16 o -2 3 1 270.08 335.98 37.31 o -1 3 1 2862.55 3086.49 73.17 o 0 3 1 1015.41 1116.64 29.09 o 1 3 1 1493.20 1565.50 37.26 o 2 3 1 6323.46 6589.43 125.24 o 3 3 1 150.45 195.47 32.77 o 4 3 1 212.67 265.93 21.75 o 5 3 1 1564.44 1517.20 66.87 o 6 3 1 331.05 386.21 56.95 o 7 3 1 98.29 115.41 29.65 o 8 3 1 217.39 233.18 55.12 o 9 3 1 480.95 449.65 37.78 o 10 3 1 9.16 53.95 40.11 o 11 3 1 3.28 -47.36 47.36 o -11 4 1 15.55 316.67 188.19 o -10 4 1 590.94 608.96 81.40 o -9 4 1 885.64 947.16 73.33 o -8 4 1 5.08 -3.63 27.37 o -7 4 1 318.83 338.13 33.73 o -6 4 1 255.05 223.74 36.44 o -5 4 1 3842.36 3910.37 147.33 o -3 4 1 309.49 314.77 18.13 o -2 4 1 14663.27 14769.25 410.94 o -1 4 1 2977.38 2635.50 90.30 o 0 4 1 9584.73 9254.65 175.24 o 1 4 1 12350.01 12906.90 498.12 o 2 4 1 2414.73 2550.94 56.97 o 3 4 1 26206.63 26698.18 484.08 o 4 4 1 14.31 -19.26 22.26 o 5 4 1 637.86 654.98 55.49 o 6 4 1 2349.03 2463.42 73.93 o 7 4 1 620.59 528.35 42.03 o 8 4 1 685.63 722.78 49.81 o 9 4 1 167.69 151.35 35.77 o 10 4 1 50.68 96.80 37.75 o -10 5 1 281.73 360.41 101.39 o -9 5 1 39.09 26.85 39.20 o -8 5 1 543.41 588.31 47.53 o -7 5 1 10.21 47.33 28.64 o -6 5 1 800.82 756.68 62.62 o -5 5 1 77.66 47.94 28.43 o -4 5 1 1.24 -20.34 20.34 o -3 5 1 785.32 744.83 45.98 o -2 5 1 76.52 70.86 19.68 o -1 5 1 97.21 65.31 18.22 o 0 5 1 3.98 5.70 21.55 o 1 5 1 11.04 18.42 33.27 o 2 5 1 5845.38 6828.56 187.52 o 3 5 1 152.31 134.47 21.26 o 4 5 1 114.69 103.89 34.02 o 5 5 1 87.33 34.27 34.77 o 6 5 1 52.64 62.45 35.44 o 7 5 1 421.99 385.64 49.86 o 8 5 1 339.79 268.51 43.53 o 9 5 1 231.63 290.70 53.74 o 10 5 1 218.18 333.31 48.83 o -9 6 1 193.81 239.72 72.29 o -8 6 1 15.66 122.65 67.96 o -6 6 1 776.16 648.87 58.45 o -5 6 1 25.85 55.20 36.27 o -4 6 1 257.52 218.54 37.27 o -3 6 1 302.73 233.30 32.10 o -2 6 1 1664.35 1523.75 45.45 o -1 6 1 1461.19 1478.05 44.87 o 0 6 1 1400.56 1491.91 45.11 o 1 6 1 1675.77 1682.44 58.28 o 2 6 1 4.22 -10.44 37.23 o 3 6 1 5.48 73.21 37.44 o 4 6 1 546.25 529.80 53.61 o 5 6 1 4053.35 4127.85 148.42 o 6 6 1 1341.04 1392.13 84.38 o 7 6 1 4.36 106.06 47.28 o 8 6 1 268.06 169.60 59.95 o 9 6 1 166.63 138.75 64.95 o -8 7 1 530.48 688.98 90.80 o -7 7 1 4.13 17.01 53.86 o -6 7 1 581.91 521.30 58.78 o -5 7 1 339.63 306.92 53.03 o -4 7 1 728.78 708.32 56.53 o -3 7 1 994.21 1046.60 66.95 o -2 7 1 0.76 10.80 33.31 o -1 7 1 1212.66 1186.88 44.84 o 0 7 1 4188.61 4327.68 98.90 o 1 7 1 521.87 450.63 31.17 o 2 7 1 1827.84 1693.88 82.71 o 3 7 1 661.56 658.38 59.37 o 4 7 1 896.27 925.94 67.20 o 5 7 1 887.96 877.33 70.96 o 6 7 1 39.81 146.00 51.53 o 7 7 1 534.66 600.09 84.46 o 8 7 1 58.07 160.34 67.46 o -7 8 1 16.11 109.48 72.46 o -6 8 1 14.68 -40.36 40.36 o -5 8 1 12.00 115.40 51.11 o -4 8 1 16.06 68.29 45.44 o -3 8 1 12.87 -18.59 34.19 o -2 8 1 2.20 90.38 39.36 o -1 8 1 186.27 230.97 33.39 o 0 8 1 241.06 282.82 34.08 o 1 8 1 31.70 36.72 35.23 o 2 8 1 41.83 69.29 40.86 o 3 8 1 11.07 61.12 41.11 o 4 8 1 109.55 100.31 45.28 o 5 8 1 241.36 150.34 54.20 o 6 8 1 17.20 36.44 52.28 o 7 8 1 199.78 109.15 69.46 o -6 9 1 19.95 -46.53 47.03 o -5 9 1 126.47 136.49 63.87 o -4 9 1 122.79 152.67 56.12 o -2 9 1 348.10 335.52 56.70 o -1 9 1 452.07 446.42 57.87 o 0 9 1 117.46 169.33 37.60 o 1 9 1 54.75 167.18 58.95 o 2 9 1 926.70 978.22 77.71 o 3 9 1 1.60 124.82 54.28 o 4 9 1 301.11 288.08 63.12 o 5 9 1 555.01 623.69 77.88 o 6 9 1 24.23 1.42 59.12 o -3 10 1 29.75 117.15 57.87 o -2 10 1 285.41 150.09 56.95 o -1 10 1 33.60 141.83 64.79 o 1 10 1 657.78 861.41 82.71 o 2 10 1 10.84 65.29 56.37 o 3 10 1 103.47 227.80 70.54 o -11 0 2 880.53 867.08 94.64 o -10 0 2 45.26 104.06 48.11 o -8 0 2 797.88 736.75 57.87 o -7 0 2 153.27 153.90 22.31 o -6 0 2 1018.60 824.05 69.00 o -5 0 2 2281.56 2617.47 61.46 o -4 0 2 11119.72 11826.91 308.84 o -3 0 2 3193.85 3147.96 88.38 o -2 0 2 9965.28 10482.47 269.65 o -1 0 2 12075.37 12515.88 318.26 o 0 0 2 2315.69 2280.63 61.37 o 1 0 2 48489.14 46695.84 829.76 o 2 0 2 28739.72 27215.77 652.75 o 3 0 2 6678.36 7052.31 482.73 o 4 0 2 14544.76 14550.99 268.78 o 5 0 2 29.64 44.05 22.35 o 6 0 2 4298.25 3966.93 118.82 o 7 0 2 1671.62 1621.69 81.88 o 8 0 2 160.04 121.32 40.11 o 9 0 2 364.87 355.12 59.62 o 10 0 2 89.82 -53.03 53.03 o 11 0 2 994.21 1090.45 98.39 o -11 1 2 21.15 -33.94 33.94 o -10 1 2 468.89 535.14 105.35 o -9 1 2 62.03 45.70 29.15 o -8 1 2 341.63 346.00 26.55 o -7 1 2 2128.83 2208.56 75.28 o -6 1 2 169.08 140.25 14.60 o -5 1 2 442.75 467.43 20.38 o -4 1 2 162.34 165.01 14.70 o -3 1 2 305.30 256.45 10.76 o -2 1 2 1121.21 1239.10 22.50 o -1 1 2 6463.07 6476.37 211.86 o 0 1 2 4511.71 4534.92 84.58 o 1 1 2 1684.52 1671.56 69.58 o 2 1 2 343.86 339.69 10.77 o 3 1 2 147.91 158.49 10.74 o 4 1 2 1670.69 1804.09 41.01 o 5 1 2 9243.72 9991.28 135.28 o 6 1 2 25.90 31.35 12.16 o 7 1 2 122.60 112.73 27.04 o 8 1 2 492.24 422.90 43.45 o 9 1 2 0.19 -16.34 53.74 o 10 1 2 130.67 257.19 74.38 o 11 1 2 231.44 301.03 53.00 o -11 2 2 656.79 660.52 59.63 o -10 2 2 9.43 -90.09 90.09 o -9 2 2 1421.24 1528.28 61.34 o -8 2 2 989.69 1018.57 113.52 o -7 2 2 303.88 220.04 25.96 o -6 2 2 477.91 398.37 46.23 o -5 2 2 289.89 224.83 13.49 o -4 2 2 4332.42 4341.58 70.98 o -3 2 2 788.91 711.64 32.75 o -2 2 2 300.41 282.53 13.00 o -1 2 2 174.54 202.32 22.01 o 0 2 2 1504.75 1655.06 78.54 o 1 2 2 5475.12 5535.41 104.90 o 2 2 2 14131.11 14254.94 259.09 o 3 2 2 1400.40 1362.94 31.68 o 4 2 2 4516.90 4611.82 75.67 o 5 2 2 76.53 53.48 14.67 o 6 2 2 2019.61 2091.72 51.54 o 7 2 2 1509.52 1493.51 44.63 o 8 2 2 213.84 215.92 27.86 o 9 2 2 1194.82 1178.73 58.95 o 10 2 2 19.11 32.91 47.11 o 11 2 2 167.45 272.68 53.23 o -11 3 2 82.60 10.90 57.16 o -10 3 2 1172.34 1244.82 227.80 o -9 3 2 271.51 261.21 38.14 o -8 3 2 1042.19 1015.19 47.87 o -7 3 2 750.38 727.62 43.82 o -6 3 2 521.55 519.37 32.35 o -5 3 2 4602.35 4694.25 103.08 o -4 3 2 480.58 430.16 29.89 o -3 3 2 1369.23 1294.34 31.15 o -2 3 2 3906.50 3815.42 85.38 o -1 3 2 674.58 667.64 22.69 o 0 3 2 415.40 378.15 27.22 o 1 3 2 4373.45 4327.99 90.68 o 2 3 2 12129.41 12548.48 231.59 o 3 3 2 16864.20 17803.53 324.61 o 4 3 2 148.97 75.17 19.09 o 5 3 2 1776.15 1648.11 58.32 o 6 3 2 2741.02 2813.34 75.48 o 7 3 2 106.76 129.48 36.20 o 8 3 2 17.19 8.27 24.09 o 9 3 2 180.99 124.25 33.44 o 10 3 2 816.42 905.54 99.39 o 11 3 2 217.47 101.36 56.16 o -11 4 2 24.18 11.59 105.98 o -10 4 2 2.66 80.01 55.91 o -9 4 2 2.56 -15.96 44.78 o -8 4 2 56.20 7.95 30.35 o -7 4 2 140.79 109.47 35.81 o -6 4 2 439.59 425.06 31.17 o -5 4 2 130.87 128.79 40.56 o -4 4 2 165.52 147.47 14.10 o -3 4 2 265.88 271.23 59.99 o -2 4 2 1.53 0.06 12.17 o -1 4 2 391.66 333.39 22.29 o 0 4 2 34.89 26.01 15.34 o 1 4 2 10.21 -3.27 19.14 o 2 4 2 1691.44 1601.19 88.63 o 3 4 2 2370.39 2486.32 108.48 o 4 4 2 179.44 198.20 34.52 o 5 4 2 17.39 54.53 37.35 o 6 4 2 33.63 -27.35 27.35 o 7 4 2 174.50 141.22 51.40 o 8 4 2 36.62 72.62 71.81 o 9 4 2 13.48 81.46 39.70 o 10 4 2 26.69 -21.39 36.57 o -10 5 2 368.35 324.11 53.69 o -9 5 2 29.32 51.08 71.25 o -8 5 2 546.05 514.87 48.42 o -7 5 2 1436.58 1464.87 82.26 o -6 5 2 259.31 219.96 44.03 o -4 5 2 255.28 214.71 36.94 o -3 5 2 1500.44 1371.66 41.90 o -2 5 2 2557.11 2290.13 56.14 o -1 5 2 138.38 113.76 17.57 o 0 5 2 4274.14 4202.31 119.98 o 1 5 2 3364.95 3228.84 98.97 o 2 5 2 281.62 242.88 31.35 o 3 5 2 4034.19 3992.39 85.46 o 5 5 2 1231.93 1214.61 73.13 o 6 5 2 338.64 349.03 51.28 o 7 5 2 8.35 12.84 39.61 o 8 5 2 973.13 959.26 54.14 o 9 5 2 45.50 113.70 66.34 o 10 5 2 28.35 18.75 134.31 o -9 6 2 895.80 708.90 77.96 o -8 6 2 339.81 351.20 61.37 o -7 6 2 106.52 145.17 49.61 o -6 6 2 341.07 312.34 51.95 o -5 6 2 249.37 205.45 38.86 o -4 6 2 927.95 854.07 58.12 o -3 6 2 26.33 2.50 24.10 o -2 6 2 701.08 638.22 45.03 o -1 6 2 1455.60 1515.31 46.80 o 0 6 2 93.55 76.97 19.35 o 1 6 2 2231.34 2229.96 59.41 o 2 6 2 2687.50 2651.32 65.25 o 3 6 2 303.20 297.34 48.78 o 4 6 2 3360.40 2951.27 115.23 o 5 6 2 188.15 143.83 50.36 o 6 6 2 181.80 132.83 46.03 o 7 6 2 1780.96 1792.27 103.56 o 8 6 2 1.07 39.61 54.28 o 9 6 2 366.73 410.07 83.05 o -8 7 2 19.86 -34.69 48.78 o -7 7 2 123.51 105.06 48.03 o -6 7 2 40.57 27.18 42.94 o -5 7 2 12.05 -30.02 30.02 o -4 7 2 64.90 -21.60 32.35 o -3 7 2 83.77 124.07 39.19 o -2 7 2 5.63 -17.68 87.88 o -1 7 2 1.01 -8.40 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