#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204936.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_2204936_Fobs loop_ _publ_author_name 'Xiao, Hong-Ping' 'Li, Xin-Hua' 'Cheng, Ya-Qian' _publ_section_title ; catena-Poly[[(2,2'-bipyridine)copper(II)]-\m-5-nitroisophthalato] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m158 _journal_page_last m159 _journal_volume 61 _journal_year 2005 _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 95.238 _cell_angle_gamma 90.000 _cell_length_a 9.5529 _cell_length_b 12.6089 _cell_length_c 13.7463 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file ng6073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p5m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.14 _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 15788.74 16692.35 265.23 o 2 0 0 216.33 252.46 7.90 o 3 0 0 52.40 32.36 3.98 o 4 0 0 483.28 398.93 13.61 o 5 0 0 1564.97 1512.47 34.76 o 6 0 0 1045.84 933.80 26.84 o 7 0 0 1898.19 1700.20 68.01 o 8 0 0 2011.38 2089.68 50.98 o 9 0 0 755.78 714.91 27.90 o 10 0 0 899.09 838.14 32.57 o 11 0 0 207.35 219.96 19.63 o 1 1 0 2896.83 2872.55 29.77 o 2 1 0 473.82 473.16 6.33 o 3 1 0 1544.99 1581.72 19.39 o 4 1 0 131.17 141.29 4.64 o 5 1 0 106.36 104.61 7.63 o 6 1 0 76.46 92.39 8.04 o 7 1 0 18.52 23.40 4.18 o 8 1 0 108.10 110.55 8.55 o 9 1 0 127.48 129.52 9.78 o 10 1 0 8.09 15.06 5.51 o 11 1 0 79.30 83.37 9.59 o 0 2 0 40223.75 38408.98 607.37 o 1 2 0 1408.00 1474.60 18.44 o 2 2 0 4506.06 4826.65 55.43 o 3 2 0 4238.03 4311.37 42.25 o 4 2 0 6476.47 6627.99 63.85 o 5 2 0 1997.98 1989.55 25.93 o 6 2 0 1228.06 1173.01 22.12 o 7 2 0 2417.78 2357.71 37.89 o 8 2 0 3071.59 3028.40 47.18 o 9 2 0 613.51 624.95 18.31 o 10 2 0 90.88 112.16 13.42 o 11 2 0 126.06 152.94 14.43 o 1 3 0 7608.42 8266.57 108.54 o 2 3 0 0.41 0.59 1.24 o 3 3 0 652.33 740.79 12.12 o 4 3 0 2353.00 2774.62 29.87 o 5 3 0 1113.23 1241.98 16.31 o 6 3 0 29.65 30.23 4.23 o 7 3 0 550.27 504.62 14.39 o 8 3 0 20.98 27.95 5.16 o 9 3 0 27.50 21.28 5.26 o 10 3 0 158.72 159.37 13.91 o 11 3 0 2.61 16.29 7.06 o 0 4 0 12441.75 12869.03 202.36 o 1 4 0 514.34 474.39 8.25 o 2 4 0 1207.50 1365.52 18.93 o 3 4 0 3372.00 3455.88 42.77 o 4 4 0 5814.46 5806.38 62.74 o 5 4 0 3284.88 3477.86 42.12 o 6 4 0 468.54 476.99 14.64 o 7 4 0 2206.12 2170.90 44.32 o 8 4 0 262.86 322.71 16.07 o 9 4 0 0.51 0.36 5.10 o 10 4 0 518.81 530.97 26.75 o 11 4 0 524.45 542.38 32.81 o 1 5 0 878.69 822.68 13.36 o 2 5 0 9.74 6.89 2.48 o 3 5 0 425.76 483.51 9.62 o 4 5 0 83.11 110.28 5.68 o 5 5 0 513.82 468.70 10.02 o 6 5 0 309.57 333.52 10.14 o 7 5 0 941.00 1006.56 32.96 o 8 5 0 82.07 58.76 11.78 o 9 5 0 263.90 279.18 20.92 o 10 5 0 4.34 10.81 7.92 o 0 6 0 9627.48 9604.63 166.64 o 1 6 0 7007.83 7394.69 85.74 o 2 6 0 204.63 219.03 8.68 o 3 6 0 3481.69 3602.10 55.46 o 4 6 0 2373.85 2313.47 39.42 o 5 6 0 236.72 266.17 11.25 o 6 6 0 283.88 224.47 23.06 o 7 6 0 1159.66 1123.59 70.59 o 8 6 0 594.45 654.39 28.22 o 9 6 0 98.85 103.28 14.26 o 10 6 0 775.96 719.73 32.59 o 1 7 0 137.53 138.55 8.38 o 2 7 0 383.46 454.57 13.48 o 3 7 0 66.26 55.42 5.93 o 4 7 0 11.69 11.99 4.04 o 5 7 0 317.24 324.52 12.32 o 6 7 0 520.86 514.45 17.34 o 7 7 0 0.10 1.62 4.74 o 8 7 0 202.52 218.11 18.53 o 9 7 0 261.36 280.06 21.51 o 10 7 0 3.54 12.77 8.70 o 0 8 0 8252.22 8418.08 139.72 o 1 8 0 1001.89 981.23 21.64 o 2 8 0 836.50 864.18 20.64 o 3 8 0 1492.26 1459.62 29.73 o 4 8 0 1352.28 1300.54 32.63 o 5 8 0 440.07 414.25 17.66 o 6 8 0 744.53 707.98 21.51 o 7 8 0 1595.86 1512.53 94.50 o 8 8 0 247.26 268.46 26.53 o 9 8 0 0.97 12.39 13.73 o 1 9 0 389.33 360.40 17.18 o 2 9 0 394.58 361.84 13.26 o 3 9 0 36.21 29.74 5.79 o 4 9 0 0.41 3.31 4.15 o 5 9 0 82.27 81.43 8.19 o 6 9 0 0.77 0.00 3.71 o 7 9 0 77.25 87.82 12.89 o 8 9 0 206.24 222.88 19.51 o 9 9 0 77.66 74.34 13.25 o 0 10 0 5606.27 5445.49 151.02 o 1 10 0 2844.08 2786.71 63.79 o 2 10 0 593.57 573.28 23.68 o 3 10 0 234.02 252.87 12.58 o 4 10 0 157.62 173.02 12.23 o 5 10 0 274.08 247.45 13.40 o 6 10 0 91.72 88.55 11.76 o 7 10 0 822.74 800.69 32.45 o 8 10 0 376.50 457.94 26.11 o 1 11 0 154.59 183.62 16.11 o 2 11 0 17.89 24.61 7.78 o 3 11 0 38.96 48.72 9.42 o 4 11 0 58.34 64.98 10.46 o 5 11 0 634.13 581.36 28.39 o 6 11 0 32.70 25.03 8.48 o 7 11 0 132.23 114.55 14.61 o 0 12 0 347.48 351.01 30.96 o 1 12 0 82.17 77.83 12.03 o 2 12 0 0.42 2.18 5.71 o 3 12 0 392.03 384.52 42.70 o 4 12 0 596.04 614.90 40.16 o 5 12 0 204.17 176.62 16.64 o 6 12 0 161.86 128.04 21.42 o 1 13 0 179.54 157.67 16.85 o 2 13 0 140.06 123.36 43.52 o 3 13 0 434.90 399.19 23.43 o 4 13 0 20.34 24.77 10.22 o 5 13 0 192.64 173.51 24.15 o 0 14 0 1071.34 999.38 54.43 o 1 14 0 40.05 49.77 10.63 o 2 14 0 133.87 157.78 17.21 o 3 14 0 294.33 329.88 23.47 o 4 14 0 568.74 605.69 32.18 o 1 15 0 173.00 201.22 23.61 o -11 1 1 281.52 350.40 16.64 o -10 1 1 2165.13 2147.48 40.52 o -9 1 1 598.38 555.44 24.95 o -8 1 1 1254.05 1215.03 25.49 o -7 1 1 612.34 550.10 14.97 o -6 1 1 11.20 14.43 3.53 o -5 1 1 47.51 59.61 3.40 o -4 1 1 762.97 701.72 11.28 o -3 1 1 7204.52 7113.92 67.14 o -2 1 1 5483.92 5894.81 78.15 o -1 1 1 25.23 0.00 13.78 o 0 1 1 14255.45 14529.14 640.49 o 1 1 1 3785.44 4230.30 48.02 o 2 1 1 9188.24 9759.86 98.10 o 3 1 1 2525.41 2611.56 29.52 o 4 1 1 1907.16 1661.59 21.32 o 5 1 1 802.55 723.98 12.17 o 6 1 1 305.16 292.53 12.23 o 7 1 1 1795.82 1659.83 64.07 o 8 1 1 3613.12 3649.83 54.17 o 9 1 1 2.83 5.43 4.22 o 10 1 1 61.74 82.69 8.97 o 11 1 1 772.16 811.58 23.75 o -11 2 1 65.17 80.02 15.33 o -10 2 1 384.45 385.91 15.81 o -9 2 1 4.68 9.49 4.67 o -8 2 1 0.47 2.15 3.32 o -7 2 1 105.40 114.33 7.95 o -6 2 1 460.85 417.69 12.04 o -5 2 1 52.33 55.09 3.86 o -4 2 1 1009.16 974.35 12.70 o -3 2 1 34.50 34.33 3.44 o -2 2 1 24380.79 26149.40 256.96 o -1 2 1 453.67 478.30 7.78 o 0 2 1 2940.29 3173.43 36.87 o 1 2 1 8119.86 8782.33 97.74 o 2 2 1 60.22 85.85 3.30 o 3 2 1 2341.23 2507.59 26.24 o 4 2 1 739.16 804.23 11.12 o 5 2 1 303.85 344.53 7.88 o 6 2 1 164.15 170.30 8.23 o 7 2 1 687.96 685.89 21.17 o 8 2 1 408.81 414.45 13.93 o 9 2 1 186.28 187.50 11.24 o 10 2 1 57.74 69.17 8.47 o 11 2 1 99.55 112.95 12.55 o -11 3 1 527.47 554.55 23.51 o -10 3 1 1141.99 1181.51 33.71 o -9 3 1 249.84 271.75 12.88 o -8 3 1 96.70 97.82 7.97 o -7 3 1 3264.15 3309.78 48.83 o -6 3 1 2197.17 2033.23 68.20 o -5 3 1 0.04 3.21 1.56 o -4 3 1 4180.04 4036.86 52.77 o -3 3 1 17462.36 18149.43 180.84 o -2 3 1 1187.11 1186.75 16.49 o -1 3 1 5590.57 6012.87 80.80 o 0 3 1 2603.05 2622.25 31.80 o 1 3 1 2063.95 2038.52 22.64 o 2 3 1 189.15 183.19 5.80 o 3 3 1 323.42 262.00 6.44 o 4 3 1 401.49 255.50 7.43 o 5 3 1 2850.08 2907.10 31.84 o 6 3 1 185.31 221.96 8.96 o 7 3 1 4722.84 4652.64 63.71 o 8 3 1 1866.09 1791.65 32.73 o 9 3 1 1.67 6.98 4.46 o 10 3 1 68.49 86.05 10.70 o 11 3 1 1232.41 1148.91 34.55 o -11 4 1 6.89 22.65 8.54 o -10 4 1 56.82 59.36 18.94 o -9 4 1 187.08 180.40 17.78 o -8 4 1 190.60 200.61 24.59 o -7 4 1 18.86 29.12 5.51 o -6 4 1 34.30 28.55 3.84 o -5 4 1 58.08 73.59 4.08 o -4 4 1 24.20 17.35 2.25 o -3 4 1 194.02 233.06 6.39 o -2 4 1 4508.41 4996.08 69.88 o -1 4 1 552.29 482.66 15.28 o 0 4 1 0.09 0.00 1.31 o 1 4 1 66.15 67.06 3.17 o 2 4 1 2357.28 2428.41 31.12 o 3 4 1 2003.77 2055.49 27.76 o 4 4 1 263.40 259.73 7.22 o 5 4 1 7.93 5.08 2.04 o 6 4 1 69.93 80.52 6.86 o 7 4 1 124.63 131.83 9.14 o 8 4 1 16.60 14.61 4.61 o 9 4 1 16.37 34.72 7.56 o 10 4 1 0.73 8.71 6.43 o -10 5 1 576.95 563.98 53.41 o -9 5 1 214.76 226.24 19.02 o -8 5 1 63.60 64.59 10.48 o -7 5 1 2453.76 2538.25 60.24 o -6 5 1 845.61 833.16 26.96 o -5 5 1 72.49 79.57 4.44 o -4 5 1 1355.88 1229.23 22.44 o -3 5 1 7035.40 7307.48 100.91 o -2 5 1 616.61 569.54 13.80 o -1 5 1 3009.31 3116.56 46.82 o 0 5 1 3371.51 3307.79 40.87 o 1 5 1 5064.52 4994.52 59.38 o 2 5 1 394.80 481.85 9.57 o 3 5 1 4428.77 4684.98 57.02 o 4 5 1 2333.54 2241.67 31.06 o 5 5 1 3406.84 3465.86 41.55 o 6 5 1 851.46 828.84 18.62 o 7 5 1 3722.16 3798.44 80.56 o 8 5 1 1762.07 1823.02 49.97 o 9 5 1 938.99 942.08 35.37 o 10 5 1 44.16 41.81 16.26 o -10 6 1 121.89 121.50 16.59 o -9 6 1 28.36 32.74 9.19 o -8 6 1 39.10 40.48 10.86 o -7 6 1 84.51 100.43 12.12 o -6 6 1 259.04 234.43 11.77 o -5 6 1 1737.53 1724.48 32.37 o -4 6 1 574.21 502.79 20.64 o -3 6 1 96.97 99.03 11.94 o -2 6 1 180.38 171.69 9.12 o -1 6 1 1344.09 1388.15 25.69 o 0 6 1 1718.57 1855.21 25.75 o 1 6 1 40.70 44.56 4.12 o 2 6 1 469.85 480.51 13.06 o 3 6 1 440.74 441.57 8.17 o 4 6 1 7.47 6.23 3.01 o 5 6 1 11.28 8.98 3.69 o 6 6 1 114.59 91.16 7.96 o 7 6 1 295.16 314.08 18.66 o 8 6 1 51.50 57.28 10.69 o 9 6 1 13.35 16.74 7.79 o 10 6 1 0.19 11.03 8.05 o -10 7 1 715.29 803.92 60.76 o -9 7 1 247.24 241.35 20.65 o -8 7 1 1.93 1.48 6.91 o -7 7 1 875.95 772.67 29.66 o -6 7 1 85.13 94.32 8.65 o -5 7 1 44.80 61.49 6.68 o -4 7 1 547.70 505.50 22.18 o -3 7 1 2616.87 2380.16 41.08 o -2 7 1 593.01 553.12 15.19 o -1 7 1 71.53 67.11 5.63 o 0 7 1 3428.11 3411.43 43.66 o 1 7 1 12051.83 12947.36 147.06 o 2 7 1 5.56 0.87 2.59 o 3 7 1 149.89 127.95 14.09 o 4 7 1 1552.68 1467.30 29.62 o 5 7 1 423.32 429.30 14.25 o 6 7 1 417.97 372.37 14.59 o 7 7 1 1621.13 1578.06 58.03 o 8 7 1 886.89 856.21 33.59 o 9 7 1 156.81 205.73 31.89 o 10 7 1 274.85 351.82 25.12 o -9 8 1 0.47 8.24 7.73 o -8 8 1 24.02 39.11 9.29 o -7 8 1 40.76 42.21 9.22 o -6 8 1 16.29 20.22 5.42 o -5 8 1 278.23 324.03 19.49 o -4 8 1 506.81 528.67 16.55 o -3 8 1 24.38 25.42 4.98 o -2 8 1 613.69 609.49 20.92 o -1 8 1 335.95 322.89 12.27 o 0 8 1 24.25 36.85 3.48 o 1 8 1 339.32 351.03 11.80 o 2 8 1 2246.54 2377.00 41.37 o 3 8 1 881.06 840.08 54.35 o 4 8 1 22.43 27.41 6.74 o 5 8 1 70.67 64.42 10.23 o 6 8 1 352.65 325.46 14.23 o 7 8 1 18.43 7.35 6.48 o 8 8 1 85.52 59.45 11.35 o 9 8 1 191.26 194.31 19.01 o -9 9 1 311.40 337.01 27.07 o -8 9 1 23.78 50.96 10.61 o -7 9 1 1124.37 997.50 35.82 o -6 9 1 185.51 196.43 13.07 o -5 9 1 17.44 18.48 5.76 o -4 9 1 42.21 46.45 6.77 o -3 9 1 2372.06 2278.28 42.25 o -2 9 1 269.13 258.08 11.41 o -1 9 1 975.29 994.29 34.76 o 0 9 1 3188.21 3085.89 66.75 o 1 9 1 4260.88 4220.68 85.23 o 2 9 1 265.19 239.40 12.54 o 3 9 1 796.88 760.07 20.54 o 4 9 1 439.42 460.11 15.94 o 5 9 1 759.55 749.59 32.60 o 6 9 1 105.93 136.67 30.62 o 7 9 1 686.05 778.85 31.09 o 8 9 1 729.18 841.72 35.25 o 9 9 1 98.42 104.81 15.10 o -8 10 1 61.79 82.65 13.87 o -7 10 1 64.67 82.81 12.76 o -6 10 1 30.68 49.70 15.39 o -5 10 1 127.32 122.65 10.30 o -4 10 1 378.43 361.32 14.70 o -3 10 1 463.45 460.45 25.38 o -2 10 1 773.50 739.57 27.26 o -1 10 1 276.28 256.76 30.96 o 0 10 1 290.90 255.03 22.15 o 1 10 1 92.24 76.61 10.53 o 2 10 1 2471.73 2511.40 62.95 o 3 10 1 1309.83 1343.21 30.23 o 4 10 1 61.78 65.66 7.97 o 5 10 1 337.08 314.50 14.16 o 6 10 1 7.46 12.83 6.73 o 7 10 1 65.52 68.18 11.84 o 8 10 1 284.20 303.15 33.15 o -7 11 1 919.80 871.35 34.75 o -6 11 1 111.61 111.01 10.97 o -5 11 1 335.17 353.60 15.62 o -4 11 1 888.77 905.12 38.51 o -3 11 1 3289.72 3159.76 72.36 o -2 11 1 1672.99 1600.40 45.23 o -1 11 1 30.23 30.43 7.62 o 0 11 1 1449.32 1331.72 40.28 o 1 11 1 1378.78 1306.67 53.70 o 2 11 1 111.08 130.69 13.76 o 3 11 1 931.23 870.46 31.39 o 4 11 1 353.91 348.50 19.48 o 5 11 1 449.13 467.33 21.21 o 6 11 1 44.61 46.37 9.86 o 7 11 1 855.10 805.14 61.44 o -7 12 1 0.62 6.27 7.73 o -6 12 1 3.46 7.39 6.31 o -5 12 1 245.03 256.10 19.07 o -4 12 1 370.73 323.50 21.06 o -3 12 1 332.58 312.42 21.66 o -2 12 1 482.21 420.20 22.48 o -1 12 1 354.15 348.05 20.98 o 0 12 1 161.09 161.90 24.20 o 1 12 1 70.09 78.66 16.94 o 2 12 1 27.85 26.32 8.18 o 3 12 1 289.15 291.10 20.25 o 4 12 1 45.30 54.64 10.67 o 5 12 1 282.07 310.77 37.97 o 6 12 1 55.94 62.51 15.77 o -5 13 1 5.00 17.53 11.29 o -4 13 1 510.36 465.67 24.85 o -3 13 1 1183.57 1132.99 39.97 o -2 13 1 737.78 740.37 31.48 o -1 13 1 50.84 62.91 11.63 o 0 13 1 1564.70 1514.46 47.37 o 1 13 1 278.81 305.59 31.16 o 2 13 1 159.16 158.51 16.76 o 3 13 1 19.20 22.43 9.22 o 4 13 1 332.07 344.66 23.04 o 5 13 1 417.28 402.91 33.01 o -4 14 1 27.74 22.58 8.91 o -3 14 1 2.24 17.69 8.02 o -2 14 1 119.83 113.23 14.92 o -1 14 1 210.70 252.78 63.09 o 0 14 1 245.77 230.61 20.62 o 1 14 1 46.89 64.66 12.15 o 2 14 1 73.17 75.17 13.15 o 3 14 1 9.03 22.85 9.09 o 4 14 1 0.08 10.46 8.06 o -1 15 1 55.68 74.27 13.25 o 0 15 1 1095.80 1044.14 41.20 o 1 15 1 239.42 272.84 27.99 o -11 0 2 12.11 17.17 8.20 o -10 0 2 3000.96 3032.36 72.65 o -9 0 2 1389.38 1384.10 41.49 o -8 0 2 240.70 271.06 16.58 o -7 0 2 4669.74 4329.25 114.50 o -6 0 2 5548.74 5453.82 100.00 o -5 0 2 187.29 184.55 10.58 o -4 0 2 48.09 44.44 3.28 o -3 0 2 127.02 85.75 4.36 o -2 0 2 11860.36 12460.31 161.35 o -1 0 2 597.55 628.99 11.11 o 0 0 2 32241.89 30181.10 676.22 o 1 0 2 18803.64 19120.22 295.67 o 2 0 2 2461.77 2593.56 36.89 o 3 0 2 71.97 90.33 21.23 o 4 0 2 9052.54 9557.78 156.90 o 5 0 2 2865.52 2516.27 50.78 o 6 0 2 463.91 468.25 18.00 o 7 0 2 3824.72 3482.51 267.32 o 8 0 2 1338.60 1340.40 37.82 o 9 0 2 143.83 151.25 14.68 o 10 0 2 344.90 360.43 28.43 o 11 0 2 901.71 962.16 46.64 o -11 1 2 42.49 33.91 7.75 o -10 1 2 297.30 304.78 14.88 o -9 1 2 176.34 182.41 11.17 o -8 1 2 1.74 1.59 3.40 o -7 1 2 120.76 125.58 8.06 o -6 1 2 179.62 180.04 17.20 o -5 1 2 90.58 93.96 4.35 o -4 1 2 10.41 14.02 2.13 o -3 1 2 3936.83 4153.42 48.17 o -2 1 2 98.89 98.04 3.42 o -1 1 2 51.05 40.10 2.41 o 0 1 2 2719.34 2729.76 32.22 o 1 1 2 2789.49 3079.32 36.38 o 2 1 2 802.61 833.25 12.49 o 3 1 2 263.03 270.89 6.34 o 4 1 2 3638.20 4038.84 44.99 o 5 1 2 376.79 370.95 10.27 o 6 1 2 569.09 619.85 15.39 o 7 1 2 76.43 73.01 6.62 o 8 1 2 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