#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180970 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205015.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_2205015_Fobs loop_ _publ_author_name 'Wang, Xiu-Li' 'Liu, Fu-Chen' 'Li, Jian-Rong' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[bis[aqua(1,10-phenanthroline)zinc(II)]-\m~4~-benzene-1,2,4,5-tetracarboxylato] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m299 _journal_page_last m301 _journal_volume 61 _journal_year 2005 _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 99.614 _cell_angle_gamma 90.000 _cell_length_a 7.9612 _cell_length_b 11.8020 _cell_length_c 15.3935 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file bv6008Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.37 _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 2085.86 1869.49 29.36 o 4 0 0 5728.31 5946.64 231.53 o 6 0 0 2764.23 2501.73 83.43 o 8 0 0 22.02 11.98 19.08 o 10 0 0 1832.15 1761.89 148.84 o 1 1 0 2504.52 2476.36 20.19 o 2 1 0 384.47 373.08 9.67 o 3 1 0 1564.95 1551.68 44.27 o 4 1 0 4.65 4.82 7.42 o 5 1 0 1866.11 1609.44 49.92 o 6 1 0 317.09 309.30 16.65 o 7 1 0 552.59 547.20 28.40 o 8 1 0 559.46 542.15 36.99 o 9 1 0 815.10 723.20 48.20 o 10 1 0 452.24 469.58 23.57 o 0 2 0 26691.19 22932.18 488.34 o 1 2 0 1822.25 1855.63 72.88 o 2 2 0 7339.33 7732.82 123.71 o 3 2 0 1886.24 1711.13 34.35 o 4 2 0 6147.83 6637.08 166.69 o 5 2 0 1782.87 1742.87 44.52 o 6 2 0 1869.62 1718.01 56.82 o 7 2 0 1391.66 1339.93 60.98 o 8 2 0 214.81 223.72 14.27 o 9 2 0 2364.43 2416.99 164.42 o 10 2 0 274.05 258.39 14.53 o 1 3 0 4262.77 4448.56 121.59 o 2 3 0 13054.41 13259.33 372.20 o 3 3 0 1795.72 1939.47 109.51 o 4 3 0 3188.29 3213.10 60.53 o 5 3 0 70.73 81.96 12.40 o 6 3 0 5.90 15.18 7.73 o 7 3 0 357.36 385.84 23.43 o 8 3 0 1461.78 1459.78 70.92 o 9 3 0 160.25 156.45 17.43 o 0 4 0 653.65 852.40 72.51 o 1 4 0 211.43 195.92 5.27 o 2 4 0 4.62 11.85 4.60 o 3 4 0 3730.96 3887.99 93.66 o 4 4 0 9.72 24.25 8.33 o 5 4 0 496.35 516.24 20.12 o 6 4 0 1163.03 1146.38 45.97 o 7 4 0 6.19 15.18 7.88 o 8 4 0 43.23 65.11 9.37 o 9 4 0 269.92 283.20 22.14 o 1 5 0 1877.16 1816.86 156.90 o 2 5 0 944.67 1175.98 41.39 o 3 5 0 621.03 568.89 39.17 o 4 5 0 136.93 123.38 10.02 o 5 5 0 2633.19 2638.34 105.55 o 6 5 0 57.78 43.25 10.12 o 7 5 0 704.01 786.32 78.13 o 8 5 0 1210.84 1151.03 63.59 o 9 5 0 3.22 -6.41 21.52 o 0 6 0 863.10 819.31 70.60 o 1 6 0 2456.87 2932.06 211.07 o 2 6 0 2026.50 2172.66 129.70 o 3 6 0 1199.11 1184.70 68.54 o 4 6 0 14.84 2.77 10.44 o 5 6 0 297.14 300.43 10.88 o 6 6 0 3095.91 3129.75 113.38 o 7 6 0 369.79 331.57 20.32 o 8 6 0 1.25 11.54 12.72 o 9 6 0 62.33 61.08 19.30 o 1 7 0 5130.55 5081.06 424.52 o 2 7 0 1397.05 1420.31 99.07 o 3 7 0 350.59 383.83 30.05 o 4 7 0 600.48 559.80 34.67 o 5 7 0 218.25 246.58 18.83 o 6 7 0 61.71 47.39 17.15 o 7 7 0 414.02 425.31 23.48 o 8 7 0 389.77 431.26 58.15 o 9 7 0 38.03 17.29 14.76 o 0 8 0 478.31 586.89 62.65 o 1 8 0 3272.15 3333.77 303.77 o 2 8 0 0.42 0.22 9.10 o 3 8 0 3863.91 3925.91 296.83 o 4 8 0 125.02 200.45 15.44 o 5 8 0 1.61 1.95 10.47 o 6 8 0 861.46 847.49 47.53 o 7 8 0 1313.98 1260.65 65.13 o 8 8 0 13.62 -5.12 37.90 o 1 9 0 408.91 432.03 53.64 o 2 9 0 3748.12 3923.58 366.32 o 3 9 0 86.29 214.05 88.78 o 4 9 0 1112.20 1095.66 85.92 o 5 9 0 97.33 122.05 17.58 o 6 9 0 129.49 126.24 11.51 o 7 9 0 21.58 66.48 25.87 o 8 9 0 1009.77 1012.65 63.00 o 0 10 0 673.38 828.53 49.29 o 1 10 0 1178.61 1368.45 66.95 o 2 10 0 251.94 261.19 16.01 o 3 10 0 1919.27 1892.39 158.43 o 4 10 0 83.51 117.01 15.30 o 5 10 0 12.48 20.84 11.69 o 6 10 0 164.46 165.06 12.39 o 7 10 0 529.99 500.47 29.61 o 1 11 0 570.10 618.20 82.85 o 2 11 0 203.01 190.54 16.75 o 3 11 0 0.24 -3.91 11.24 o 4 11 0 19.61 14.43 10.35 o 5 11 0 631.97 605.26 65.94 o 6 11 0 11.76 23.45 13.68 o 7 11 0 244.05 277.58 26.77 o 0 12 0 2227.62 2309.70 311.46 o 1 12 0 292.87 307.09 50.09 o 2 12 0 66.39 66.15 12.46 o 3 12 0 11.50 9.59 15.38 o 4 12 0 310.30 334.75 19.82 o 5 12 0 10.82 26.75 15.20 o 6 12 0 455.82 440.81 33.29 o 1 13 0 66.87 140.60 19.35 o 2 13 0 7.82 12.67 13.19 o 3 13 0 1.40 -0.37 17.23 o 4 13 0 34.16 39.75 23.06 o 5 13 0 335.44 327.50 36.41 o 0 14 0 0.55 29.89 12.19 o 1 14 0 386.71 368.46 60.80 o 2 14 0 120.34 122.89 12.84 o 3 14 0 264.08 282.68 27.19 o 4 14 0 49.91 29.14 15.37 o 1 15 0 102.86 114.21 12.88 o 2 15 0 233.57 260.58 28.04 o -9 0 1 1261.40 1236.40 94.99 o -7 0 1 2119.37 2117.24 102.72 o -5 0 1 2163.42 2173.53 110.25 o -3 0 1 10162.96 9698.24 106.12 o -1 0 1 3973.24 3831.31 34.03 o 1 0 1 11766.75 11188.64 59.05 o 3 0 1 4294.55 3820.29 125.62 o 5 0 1 739.20 715.25 29.26 o 7 0 1 2615.14 2351.09 140.25 o 9 0 1 2453.81 2289.50 176.19 o -10 1 1 633.65 541.02 45.27 o -9 1 1 63.97 67.14 18.82 o -8 1 1 1754.39 1610.23 73.94 o -7 1 1 980.59 979.57 33.55 o -6 1 1 157.44 176.83 12.25 o -5 1 1 2954.70 2842.71 89.41 o -4 1 1 702.71 551.60 18.61 o -3 1 1 589.72 636.32 9.60 o -2 1 1 6957.88 6897.82 122.12 o -1 1 1 4283.42 4311.40 120.69 o 0 1 1 1082.30 270.50 177.41 o 1 1 1 12.51 15.62 1.91 o 2 1 1 5046.00 4702.52 86.90 o 3 1 1 229.31 233.71 4.66 o 4 1 1 2970.37 2854.14 65.75 o 5 1 1 2262.02 2184.81 59.96 o 6 1 1 7.78 10.59 9.90 o 7 1 1 454.27 424.98 25.98 o 8 1 1 1995.60 1849.44 87.65 o 9 1 1 84.31 75.51 13.89 o 10 1 1 20.00 11.94 20.01 o -10 2 1 135.37 138.58 14.66 o -9 2 1 1065.09 1139.97 57.51 o -8 2 1 1.47 5.50 9.88 o -7 2 1 10.22 10.18 14.00 o -6 2 1 3527.19 3367.74 93.19 o -5 2 1 694.15 678.62 20.23 o -4 2 1 971.16 865.25 22.84 o -3 2 1 5642.58 5939.77 147.83 o -2 2 1 16949.64 17787.15 371.30 o -1 2 1 1577.48 1725.07 16.23 o 0 2 1 20534.78 19065.22 543.78 o 1 2 1 9883.80 10288.57 186.21 o 2 2 1 685.10 666.02 21.41 o 3 2 1 2555.15 2555.41 96.10 o 4 2 1 2388.90 2528.89 133.73 o 5 2 1 909.13 872.09 34.49 o 6 2 1 1112.88 1038.46 45.83 o 7 2 1 268.90 256.97 19.61 o 8 2 1 915.54 902.61 43.62 o 9 2 1 107.90 109.94 16.93 o 10 2 1 566.33 576.29 23.36 o -10 3 1 19.44 5.13 18.05 o -9 3 1 153.15 141.04 16.59 o -8 3 1 246.03 217.96 16.79 o -7 3 1 1007.97 1065.17 56.45 o -6 3 1 133.44 149.19 7.89 o -5 3 1 7039.40 7417.25 262.59 o -4 3 1 1136.12 1285.57 53.11 o -3 3 1 346.41 342.19 10.12 o -2 3 1 177.89 162.45 5.30 o -1 3 1 7938.66 8678.87 101.45 o 0 3 1 6576.13 7080.90 432.73 o 1 3 1 5483.00 5879.39 323.23 o 2 3 1 2201.46 2434.73 115.23 o 3 3 1 1671.16 1767.48 30.46 o 4 3 1 205.67 250.15 9.76 o 5 3 1 6368.44 6703.33 203.01 o 6 3 1 636.60 696.76 61.91 o 7 3 1 1001.90 996.35 46.57 o 8 3 1 251.10 261.96 29.95 o 9 3 1 791.50 758.78 38.69 o -9 4 1 157.63 155.95 16.22 o -8 4 1 33.74 17.64 11.97 o -7 4 1 2291.73 1931.76 219.02 o -6 4 1 1967.89 1910.58 75.49 o -5 4 1 645.99 590.09 24.47 o -4 4 1 84.42 84.13 9.33 o -3 4 1 11.11 68.19 31.23 o -2 4 1 277.79 274.75 10.76 o -1 4 1 1492.60 1672.21 94.40 o 0 4 1 7379.13 7537.43 567.84 o 1 4 1 68.05 52.60 4.49 o 2 4 1 137.65 133.66 12.99 o 3 4 1 3126.79 3156.74 174.49 o 4 4 1 707.13 685.49 27.45 o 5 4 1 1155.02 1189.86 41.65 o 6 4 1 860.86 1036.14 87.30 o 7 4 1 454.05 453.88 21.57 o 8 4 1 118.18 113.44 12.90 o 9 4 1 103.22 126.53 20.01 o -9 5 1 121.67 116.58 14.94 o -8 5 1 928.86 937.08 46.59 o -7 5 1 241.73 237.81 18.23 o -6 5 1 107.45 130.49 22.32 o -5 5 1 357.93 351.54 20.83 o -4 5 1 3205.25 3311.93 172.69 o -3 5 1 29.34 42.18 6.76 o -2 5 1 3269.55 3198.25 82.63 o -1 5 1 3241.05 3582.34 227.02 o 0 5 1 693.72 772.20 52.53 o 1 5 1 5413.45 6026.42 388.47 o 2 5 1 12406.79 13212.27 764.97 o 3 5 1 842.32 903.66 69.86 o 4 5 1 1006.05 896.38 34.56 o 5 5 1 38.85 51.47 10.37 o 6 5 1 1.54 6.16 9.09 o 7 5 1 96.57 127.46 28.36 o 8 5 1 905.36 1028.75 120.32 o 9 5 1 74.02 80.82 18.13 o -9 6 1 580.27 582.22 69.12 o -8 6 1 58.66 59.92 12.92 o -7 6 1 1224.80 1163.00 53.85 o -6 6 1 71.66 68.14 6.14 o -5 6 1 19.28 21.39 9.70 o -4 6 1 165.33 174.65 7.07 o -3 6 1 3216.29 3022.15 205.02 o -2 6 1 79.20 123.39 5.40 o -1 6 1 6297.51 6975.07 564.24 o 0 6 1 75.26 83.51 16.34 o 1 6 1 195.54 136.89 9.54 o 2 6 1 79.25 76.03 6.88 o 3 6 1 5186.88 5139.72 297.46 o 4 6 1 406.99 409.03 15.90 o 5 6 1 67.65 56.30 9.94 o 6 6 1 34.87 42.17 9.14 o 7 6 1 1277.40 1426.81 128.43 o 8 6 1 27.65 31.12 13.79 o 9 6 1 514.06 432.97 46.23 o -9 7 1 0.63 -9.12 9.12 o -8 7 1 556.51 561.92 48.18 o -7 7 1 710.01 727.79 34.08 o -6 7 1 0.74 8.31 11.87 o -5 7 1 319.84 333.46 16.20 o -4 7 1 1094.99 1154.77 85.97 o -3 7 1 92.78 128.48 14.02 o -2 7 1 1016.88 1014.28 55.97 o -1 7 1 1982.05 2030.75 242.18 o 0 7 1 543.32 701.34 75.48 o 1 7 1 1927.76 1850.85 227.97 o 2 7 1 2144.71 2135.47 148.68 o 3 7 1 2.17 -4.03 5.90 o 4 7 1 119.59 102.85 12.93 o 5 7 1 816.63 851.56 22.11 o 6 7 1 4.40 11.09 13.99 o 7 7 1 802.82 746.64 41.65 o 8 7 1 1435.26 1562.31 103.94 o -8 8 1 162.23 183.40 21.63 o -7 8 1 6.74 13.33 16.57 o -6 8 1 3348.83 3322.35 160.45 o -5 8 1 0.23 -1.32 10.94 o -4 8 1 241.97 279.37 12.05 o -3 8 1 469.74 472.44 60.05 o -2 8 1 2322.38 2427.60 160.29 o -1 8 1 483.95 503.33 57.67 o 0 8 1 2041.20 1954.22 234.65 o 1 8 1 113.33 168.01 14.68 o 2 8 1 366.35 370.04 24.70 o 3 8 1 854.40 889.82 64.98 o 4 8 1 467.41 586.18 28.86 o 5 8 1 87.06 114.22 16.33 o 6 8 1 1275.31 1292.18 68.16 o 7 8 1 2.72 1.68 17.50 o 8 8 1 21.01 30.24 12.98 o -8 9 1 76.65 76.40 19.79 o -7 9 1 603.39 601.68 34.68 o -6 9 1 142.39 148.39 7.03 o -5 9 1 1123.19 1120.68 54.28 o -4 9 1 21.31 23.20 10.24 o -3 9 1 237.58 382.04 56.72 o -2 9 1 372.47 391.48 38.22 o -1 9 1 1655.29 1695.91 168.66 o 0 9 1 93.80 98.73 9.06 o 1 9 1 3244.58 3372.58 337.54 o 2 9 1 75.76 70.79 10.72 o 3 9 1 666.68 706.65 17.97 o 4 9 1 178.21 176.93 14.84 o 5 9 1 2189.00 2236.54 51.84 o 6 9 1 38.90 31.39 14.31 o 7 9 1 401.78 373.61 18.83 o 8 9 1 267.00 264.51 18.22 o -7 10 1 34.46 15.17 25.18 o -6 10 1 1135.87 1118.29 66.20 o -5 10 1 203.87 205.07 13.88 o -4 10 1 6.42 32.11 16.89 o -3 10 1 362.67 431.43 34.35 o -2 10 1 32.26 22.52 8.96 o -1 10 1 285.30 549.47 62.71 o 0 10 1 639.39 804.57 18.79 o 1 10 1 719.76 927.20 56.82 o 2 10 1 22.97 22.40 12.88 o 3 10 1 845.23 798.90 108.02 o 4 10 1 61.41 72.44 14.30 o 5 10 1 92.04 116.57 18.31 o 6 10 1 423.95 477.86 19.80 o 7 10 1 8.97 20.00 12.02 o -7 11 1 57.18 52.96 16.87 o -6 11 1 2.04 4.24 16.31 o -5 11 1 6.05 -3.94 15.74 o -4 11 1 1120.27 1134.41 124.40 o -3 11 1 218.15 185.05 30.90 o -2 11 1 926.93 1026.29 113.70 o -1 11 1 191.61 212.57 41.93 o 0 11 1 1.76 11.58 14.21 o 1 11 1 456.70 404.78 58.78 o 2 11 1 1828.06 1900.02 258.13 o 3 11 1 5.42 20.78 13.53 o 4 11 1 1066.31 984.53 96.84 o 5 11 1 244.41 234.93 16.14 o 6 11 1 1.58 6.42 18.96 o -6 12 1 34.72 51.00 19.05 o -5 12 1 21.89 23.63 16.06 o -4 12 1 487.74 478.27 59.90 o -3 12 1 576.32 653.17 77.28 o -2 12 1 2.05 14.56 11.56 o -1 12 1 713.04 804.58 104.58 o 0 12 1 20.77 21.17 10.80 o 1 12 1 390.59 406.61 45.48 o 2 12 1 10.40 21.90 13.89 o 3 12 1 596.23 597.88 70.60 o 4 12 1 143.14 147.67 14.15 o 5 12 1 45.53 68.26 12.56 o 6 12 1 108.21 111.74 20.73 o -5 13 1 157.86 136.17 15.27 o -4 13 1 120.31 162.72 12.05 o -3 13 1 0.76 12.58 24.17 o -2 13 1 212.00 258.13 42.62 o -1 13 1 478.08 514.60 30.85 o 0 13 1 54.17 108.42 25.97 o 1 13 1 13.36 49.37 10.87 o 2 13 1 419.94 436.53 60.90 o 3 13 1 0.54 2.62 13.32 o 4 13 1 74.29 85.45 19.56 o 5 13 1 9.04 18.74 22.51 o -4 14 1 209.22 212.30 39.38 o -3 14 1 133.24 132.43 16.83 o -2 14 1 122.50 169.66 20.90 o -1 14 1 40.97 31.90 12.06 o 0 14 1 1642.05 1686.86 219.07 o 1 14 1 0.22 -10.01 12.96 o 2 14 1 236.22 241.09 21.10 o 3 14 1 2.41 7.41 18.98 o 4 14 1 36.82 48.80 16.40 o -2 15 1 37.32 81.16 16.43 o -1 15 1 264.02 260.71 26.77 o 0 15 1 51.27 46.63 19.51 o 1 15 1 140.80 136.67 25.28 o -10 0 2 62.38 66.57 10.50 o -8 0 2 86.80 71.56 16.75 o -6 0 2 7817.91 7802.35 294.81 o -4 0 2 898.77 827.94 25.76 o -2 0 2 4466.38 4400.17 48.23 o 0 0 2 4512.57 4728.69 2.76 o 2 0 2 17.93 18.76 3.60 o 4 0 2 13313.55 13194.67 528.57 o 6 0 2 1124.01 1005.08 73.04 o 8 0 2 234.43 220.61 21.63 o -10 1 2 171.67 164.71 20.93 o -9 1 2 1.55 -1.73 15.95 o -8 1 2 824.81 752.47 35.41 o -7 1 2 1710.75 1545.90 65.59 o -6 1 2 130.26 114.45 10.94 o -5 1 2 5580.76 5883.09 139.54 o -4 1 2 548.74 495.24 12.43 o -3 1 2 24.10 20.55 6.77 o -2 1 2 8632.87 8743.65 97.25 o -1 1 2 12585.30 11632.72 78.91 o 0 1 2 52.78 43.60 3.15 o 1 1 2 4659.91 4745.39 133.41 o 2 1 2 5129.42 5439.45 130.02 o 3 1 2 45.81 61.58 5.63 o 4 1 2 333.94 333.79 17.71 o 5 1 2 4704.42 4729.77 105.69 o 6 1 2 143.65 123.32 8.89 o 7 1 2 394.77 381.44 27.15 o 8 1 2 664.11 599.20 41.81 o 9 1 2 35.70 41.03 21.79 o -10 2 2 88.09 86.64 16.29 o -9 2 2 129.13 145.00 11.17 o -8 2 2 545.93 465.80 32.55 o -7 2 2 1290.58 1219.77 50.88 o -6 2 2 1565.82 1522.83 52.21 o -5 2 2 2562.07 2545.49 71.39 o -4 2 2 588.15 528.06 19.47 o -3 2 2 2802.84 2589.91 47.46 o -2 2 2 24811.08 24349.58 528.41 o -1 2 2 723.58 759.39 20.44 o 0 2 2 878.96 840.28 31.70 o 1 2 2 751.43 678.25 17.49 o 2 2 2 1373.41 1458.56 21.63 o 3 2 2 2981.81 2940.11 101.40 o 4 2 2 1383.20 1380.64 64.88 o 5 2 2 41.96 33.85 11.08 o 6 2 2 156.41 157.54 8.11 o 7 2 2 594.42 559.80 31.34 o 8 2 2 99.24 103.62 17.39 o 9 2 2 916.47 893.90 54.44 o -10 3 2 126.86 115.28 20.24 o -9 3 2 87.53 74.95 18.13 o -8 3 2 1455.85 1492.74 65.72 o -7 3 2 0.06 22.79 7.44 o -6 3 2 9.04 12.22 10.22 o -5 3 2 91.03 71.03 9.47 o -4 3 2 4083.06 3898.86 246.79 o -3 3 2 196.39 194.78 6.71 o -2 3 2 21804.83 21954.71 495.12 o -1 3 2 79.34 96.58 3.47 o 0 3 2 9630.49 9850.46 275.36 o 1 3 2 2148.87 2263.53 134.47 o 2 3 2 16085.74 16187.48 419.85 o 3 3 2 1536.19 1784.26 124.35 o 4 3 2 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