#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205786.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_2205786_Fobs loop_ _publ_author_name 'Fan, Sai-Rong' 'Zhu, Long-Guan' 'Xiao, Hong-Ping' _publ_section_title ; catena-Poly[[cis-diaqua(2,2'-bipyridine)zinc(II)]-\m-5-sulfonatosalicylato] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m804 _journal_page_last m806 _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 111.527 _cell_angle_gamma 90.000 _cell_length_a 14.4332 _cell_length_b 7.6395 _cell_length_c 18.0887 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file om6234Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p68m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.84 _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 2008.37 2226.62 47.85 o 4 0 0 626.15 693.26 13.47 o 6 0 0 258.43 200.38 6.05 o 8 0 0 143.73 109.89 6.01 o 10 0 0 3005.33 3097.44 56.63 o 12 0 0 1011.04 995.46 22.80 o 14 0 0 379.77 357.96 12.47 o 1 1 0 26601.59 17270.77 514.16 o 2 1 0 118.62 118.49 3.08 o 3 1 0 2953.39 3016.21 41.96 o 4 1 0 454.69 480.29 8.30 o 5 1 0 8373.75 8152.61 111.16 o 6 1 0 728.57 805.93 11.67 o 7 1 0 677.84 674.26 10.41 o 8 1 0 1149.60 1209.57 17.13 o 9 1 0 103.74 94.27 3.58 o 10 1 0 1370.79 1382.26 19.95 o 11 1 0 3916.23 3922.97 50.13 o 12 1 0 5.53 6.28 2.19 o 13 1 0 1214.54 1232.06 19.40 o 14 1 0 193.86 181.92 6.34 o 15 1 0 686.53 700.19 15.81 o 16 1 0 6.60 9.43 4.70 o 0 2 0 12718.00 10653.24 245.43 o 1 2 0 5921.90 6094.12 100.16 o 2 2 0 33584.79 24538.57 670.05 o 3 2 0 13552.86 12504.16 232.95 o 4 2 0 1089.54 1178.20 18.07 o 5 2 0 21.89 20.00 1.71 o 6 2 0 4274.92 4511.15 63.37 o 7 2 0 5753.86 6027.60 83.97 o 8 2 0 2025.88 2094.32 31.85 o 9 2 0 52.45 62.67 3.96 o 10 2 0 1361.52 1290.19 26.59 o 11 2 0 55.54 45.02 3.14 o 12 2 0 56.14 58.89 3.62 o 13 2 0 666.52 638.64 12.19 o 14 2 0 48.40 48.14 7.24 o 15 2 0 399.97 380.76 14.02 o 16 2 0 63.44 68.89 10.82 o 1 3 0 13.24 20.41 2.19 o 2 3 0 7339.33 7042.03 164.54 o 3 3 0 676.74 810.56 16.19 o 4 3 0 7314.83 7621.35 89.67 o 5 3 0 3264.00 3468.34 42.50 o 6 3 0 247.82 263.91 4.95 o 7 3 0 733.29 751.42 13.79 o 8 3 0 2072.30 2078.35 46.97 o 9 3 0 3119.18 3190.27 47.45 o 10 3 0 129.68 119.29 5.31 o 11 3 0 259.87 234.08 6.40 o 12 3 0 1509.75 1524.59 22.78 o 13 3 0 431.11 420.61 11.18 o 14 3 0 629.39 601.93 17.92 o 15 3 0 566.90 595.66 18.43 o 16 3 0 106.32 112.99 8.72 o 0 4 0 147.11 128.29 7.10 o 1 4 0 1398.52 1335.20 25.27 o 2 4 0 370.41 336.61 12.75 o 3 4 0 8722.56 8403.93 139.58 o 4 4 0 1418.69 1515.15 30.80 o 5 4 0 13.13 18.63 2.75 o 6 4 0 107.49 100.62 3.67 o 7 4 0 2759.32 2760.74 35.54 o 8 4 0 394.25 410.70 8.27 o 9 4 0 31.10 31.77 2.81 o 10 4 0 41.93 35.03 4.68 o 11 4 0 409.74 373.50 10.10 o 12 4 0 470.96 463.60 11.88 o 13 4 0 706.57 715.92 16.05 o 14 4 0 0.03 -1.11 4.38 o 15 4 0 818.04 769.39 22.25 o 1 5 0 2928.07 2984.93 52.99 o 2 5 0 638.78 533.58 19.29 o 3 5 0 1157.13 1198.20 26.90 o 4 5 0 204.03 179.50 6.98 o 5 5 0 1322.70 1266.98 45.46 o 6 5 0 167.15 138.65 11.55 o 7 5 0 3004.63 3013.05 70.65 o 8 5 0 1991.38 2028.72 31.61 o 9 5 0 95.42 100.87 4.57 o 10 5 0 818.35 821.11 14.29 o 11 5 0 855.23 857.64 15.10 o 12 5 0 201.77 199.45 10.33 o 13 5 0 49.26 54.27 6.51 o 14 5 0 147.21 149.88 9.89 o 0 6 0 2362.42 2287.07 60.44 o 1 6 0 1343.33 1392.86 28.26 o 2 6 0 456.44 462.86 15.40 o 3 6 0 1074.73 1027.99 22.49 o 4 6 0 1186.57 1186.10 25.29 o 5 6 0 131.06 120.39 9.43 o 6 6 0 1970.50 1970.05 38.73 o 7 6 0 559.45 598.04 23.02 o 8 6 0 5.41 2.34 3.01 o 9 6 0 39.27 40.33 5.79 o 10 6 0 413.80 405.89 13.52 o 11 6 0 302.60 278.16 16.63 o 12 6 0 339.88 341.52 19.05 o 13 6 0 132.29 153.15 13.84 o 1 7 0 1327.76 1276.90 27.37 o 2 7 0 260.37 226.78 12.73 o 3 7 0 153.51 149.14 7.77 o 4 7 0 577.79 575.88 15.93 o 5 7 0 108.62 109.18 8.25 o 6 7 0 348.94 328.38 11.70 o 7 7 0 290.85 285.76 16.36 o 8 7 0 158.14 143.97 8.23 o 9 7 0 290.23 288.07 21.36 o 10 7 0 40.73 37.91 8.50 o 11 7 0 818.71 841.54 33.03 o 0 8 0 1256.08 1234.25 39.67 o 1 8 0 864.88 807.33 20.69 o 2 8 0 217.76 218.44 10.00 o 3 8 0 37.24 42.33 5.29 o 4 8 0 206.08 208.50 9.73 o 5 8 0 143.82 138.40 8.31 o 6 8 0 187.17 224.76 10.31 o 7 8 0 25.56 28.93 5.33 o 8 8 0 100.91 107.06 8.13 o 9 8 0 140.17 170.74 14.41 o 1 9 0 54.02 55.03 6.64 o 2 9 0 78.77 70.70 6.76 o 3 9 0 17.27 13.74 4.78 o 4 9 0 547.54 556.49 17.59 o 5 9 0 93.63 93.38 8.04 o -17 0 1 618.85 600.53 26.65 o -15 0 1 694.19 709.49 19.37 o -13 0 1 23.47 16.88 3.83 o -11 0 1 60.87 71.30 4.99 o -9 0 1 9057.89 8969.87 152.58 o -7 0 1 381.78 411.79 7.63 o -5 0 1 604.29 497.06 8.24 o -3 0 1 9088.25 8177.12 136.71 o 3 0 1 3099.29 3488.89 59.50 o 5 0 1 382.90 297.71 7.58 o 7 0 1 599.46 897.48 18.56 o 9 0 1 609.92 581.03 54.37 o 11 0 1 764.40 800.65 19.15 o 13 0 1 339.45 310.64 11.22 o 15 0 1 590.25 654.04 26.45 o -17 1 1 59.92 56.69 10.42 o -16 1 1 317.87 307.15 31.35 o -15 1 1 5.41 3.52 3.43 o -14 1 1 1750.83 1830.80 26.83 o -13 1 1 535.82 518.83 10.51 o -12 1 1 95.12 93.93 4.28 o -11 1 1 999.73 988.67 19.67 o -10 1 1 1045.91 1033.30 15.67 o -9 1 1 353.62 324.94 5.84 o -8 1 1 3221.76 3446.12 43.23 o -7 1 1 73.65 59.55 2.94 o -6 1 1 1198.30 1366.70 20.80 o -5 1 1 3406.27 3494.30 48.85 o -3 1 1 988.33 1172.70 14.61 o -2 1 1 1359.87 1228.00 13.36 o -1 1 1 15025.88 11024.14 170.52 o 0 1 1 7.96 16.83 2.73 o 1 1 1 3292.08 3268.13 44.40 o 2 1 1 1150.11 1157.44 16.07 o 4 1 1 7614.26 7764.70 105.72 o 5 1 1 112.45 94.31 2.73 o 6 1 1 4918.08 5068.74 61.57 o 7 1 1 93.56 83.85 3.07 o 8 1 1 185.09 155.23 4.81 o 9 1 1 120.06 110.88 3.86 o 10 1 1 715.50 684.08 11.72 o 11 1 1 391.47 404.95 8.60 o 12 1 1 1479.23 1462.02 21.81 o 13 1 1 10.03 9.18 2.59 o 14 1 1 991.80 1041.35 20.47 o 15 1 1 108.92 108.61 7.30 o 16 1 1 17.73 20.48 7.20 o -16 2 1 120.31 111.52 8.31 o -15 2 1 94.29 83.44 5.79 o -14 2 1 212.39 188.55 7.63 o -13 2 1 371.49 359.23 8.51 o -12 2 1 327.08 321.03 7.65 o -11 2 1 850.62 863.96 14.17 o -10 2 1 38.40 36.63 2.67 o -9 2 1 3397.01 3370.79 49.12 o -8 2 1 8.09 7.21 1.76 o -7 2 1 76.11 82.63 3.53 o -6 2 1 7017.08 6933.47 95.44 o -5 2 1 1009.86 1069.06 20.02 o -4 2 1 379.50 418.28 7.60 o -3 2 1 2936.66 3075.45 36.81 o -2 2 1 39664.77 27424.41 740.35 o -1 2 1 2525.56 2625.31 44.20 o 0 2 1 78.34 84.82 13.43 o 1 2 1 8182.17 7730.03 126.64 o 2 2 1 4127.85 4484.00 60.29 o 3 2 1 764.77 801.52 11.58 o 4 2 1 112.91 73.76 3.56 o 5 2 1 115.35 134.58 5.56 o 6 2 1 1857.60 1831.18 27.75 o 7 2 1 1770.17 1781.80 27.50 o 8 2 1 126.99 119.19 3.91 o 9 2 1 2536.31 2656.56 34.78 o 10 2 1 782.76 769.78 12.87 o 11 2 1 398.57 379.54 8.28 o 12 2 1 1010.40 994.84 21.16 o 13 2 1 56.73 51.62 4.51 o 14 2 1 47.63 50.62 4.74 o 15 2 1 589.36 607.09 18.81 o 16 2 1 281.04 304.06 13.12 o -16 3 1 6.88 11.14 5.14 o -15 3 1 11.98 4.01 4.67 o -14 3 1 550.95 522.35 16.26 o -13 3 1 555.74 525.68 10.87 o -12 3 1 668.76 655.30 12.14 o -11 3 1 431.30 419.24 10.14 o -10 3 1 6.42 5.55 2.32 o -9 3 1 3269.20 3207.89 47.46 o -8 3 1 296.94 278.33 12.66 o -7 3 1 884.03 843.54 14.87 o -6 3 1 315.94 338.79 8.08 o -5 3 1 1932.82 2100.56 26.62 o -4 3 1 560.79 489.77 7.81 o -3 3 1 3369.55 3555.96 60.45 o -2 3 1 1875.07 2160.93 37.76 o -1 3 1 5699.62 5503.75 91.49 o 0 3 1 46.46 36.73 3.45 o 1 3 1 543.17 442.35 9.85 o 2 3 1 490.13 497.26 10.99 o 3 3 1 432.01 341.58 6.88 o 4 3 1 484.08 457.21 6.61 o 5 3 1 4376.63 4552.22 64.01 o 6 3 1 1204.50 1235.94 20.30 o 7 3 1 536.49 525.44 10.80 o 8 3 1 27.12 34.51 3.10 o 9 3 1 2176.01 2163.64 33.87 o 10 3 1 393.00 349.33 9.93 o 11 3 1 2674.92 2714.01 36.56 o 12 3 1 10.31 11.50 3.25 o 13 3 1 2.31 8.63 3.23 o 14 3 1 299.85 297.47 9.77 o 15 3 1 41.70 45.31 6.43 o -15 4 1 158.27 149.72 9.57 o -14 4 1 825.86 755.31 21.29 o -13 4 1 61.18 68.55 6.57 o -12 4 1 950.96 962.49 18.92 o -11 4 1 247.36 235.24 13.43 o -10 4 1 498.38 464.87 10.98 o -9 4 1 392.43 383.72 9.60 o -8 4 1 45.82 52.26 3.02 o -7 4 1 707.18 654.34 10.84 o -6 4 1 4495.21 4647.08 64.30 o -5 4 1 2400.80 2613.86 38.92 o -4 4 1 3409.93 3553.72 61.51 o -3 4 1 242.11 236.04 10.65 o -2 4 1 10130.24 9894.69 163.24 o -1 4 1 1226.41 1258.06 23.96 o 0 4 1 8346.65 8209.18 136.03 o 1 4 1 8.16 15.34 8.18 o 2 4 1 328.24 282.12 8.01 o 3 4 1 29.06 39.36 4.56 o 4 4 1 3001.31 2912.34 51.52 o 5 4 1 1.03 1.99 1.23 o 6 4 1 831.84 786.18 12.54 o 7 4 1 29.84 27.27 2.44 o 8 4 1 25.50 25.08 2.49 o 9 4 1 8.64 6.16 3.24 o 10 4 1 312.75 322.09 9.06 o 11 4 1 346.79 350.51 9.89 o 12 4 1 2117.56 2115.76 35.20 o 13 4 1 347.48 349.13 10.70 o 14 4 1 94.80 96.45 7.76 o 15 4 1 38.75 46.20 6.80 o -14 5 1 10.27 10.89 4.98 o -13 5 1 253.58 255.05 11.82 o -12 5 1 260.75 260.92 11.61 o -11 5 1 1042.30 1023.27 16.94 o -10 5 1 493.10 482.05 9.96 o -9 5 1 45.53 48.16 3.36 o -8 5 1 42.69 42.88 5.29 o -7 5 1 434.14 446.47 12.46 o -6 5 1 94.13 86.23 5.22 o -5 5 1 351.15 352.76 10.42 o -4 5 1 1767.40 1738.95 46.40 o -3 5 1 1117.86 1168.82 23.65 o -2 5 1 2497.44 2419.52 43.94 o -1 5 1 4735.07 4763.93 81.58 o 0 5 1 5.38 9.25 2.46 o 1 5 1 623.51 545.17 13.18 o 2 5 1 1069.63 950.75 20.16 o 3 5 1 52.05 43.70 5.69 o 4 5 1 310.98 339.33 10.21 o 5 5 1 1344.95 1377.56 27.87 o 6 5 1 280.40 265.89 12.65 o 7 5 1 2760.39 2758.24 41.13 o 8 5 1 39.96 43.35 3.67 o 9 5 1 479.37 437.09 10.60 o 10 5 1 88.90 85.97 4.52 o 11 5 1 1248.42 1247.61 19.98 o 12 5 1 72.44 67.41 4.49 o 13 5 1 6.38 5.08 4.57 o 14 5 1 1.78 3.64 5.69 o -13 6 1 1.54 2.27 4.17 o -12 6 1 125.24 120.46 11.95 o -11 6 1 58.67 66.95 9.16 o -10 6 1 105.13 106.59 8.51 o -9 6 1 290.13 275.03 12.63 o -8 6 1 211.90 203.09 12.63 o -7 6 1 258.52 261.69 9.82 o -6 6 1 492.75 484.31 13.77 o -5 6 1 1616.07 1646.50 32.98 o -4 6 1 1.03 4.59 2.72 o -3 6 1 1150.09 1147.70 26.75 o -2 6 1 2097.57 2095.24 39.74 o -1 6 1 333.73 354.63 10.72 o 0 6 1 25.41 74.32 6.97 o 1 6 1 287.55 266.06 9.00 o 2 6 1 529.50 495.37 13.42 o 3 6 1 767.40 777.96 18.41 o 4 6 1 2489.39 2510.82 66.98 o 5 6 1 1.40 -1.61 2.63 o 6 6 1 105.68 108.08 6.49 o 7 6 1 424.96 413.92 12.92 o 8 6 1 8.27 5.30 3.45 o 9 6 1 260.93 247.03 10.30 o 10 6 1 18.54 11.71 4.20 o 11 6 1 45.56 41.77 4.56 o 12 6 1 450.71 419.06 21.31 o -11 7 1 1.24 6.04 7.10 o -10 7 1 466.24 486.58 23.17 o -9 7 1 278.55 291.52 11.65 o -8 7 1 231.79 258.83 17.66 o -7 7 1 217.11 220.73 9.84 o -6 7 1 36.02 45.55 5.26 o -5 7 1 1.07 2.27 3.26 o -4 7 1 363.88 340.26 11.47 o -3 7 1 814.07 780.98 19.20 o -2 7 1 546.86 556.94 15.37 o -1 7 1 187.84 188.93 17.79 o 0 7 1 272.54 259.59 9.71 o 1 7 1 9.75 17.17 3.74 o 2 7 1 1771.59 1781.83 35.97 o 3 7 1 254.00 247.70 9.78 o 4 7 1 315.43 296.94 10.78 o 5 7 1 260.37 237.82 13.49 o 6 7 1 56.13 49.51 5.33 o 7 7 1 568.15 558.09 23.52 o 8 7 1 1841.82 1914.43 39.86 o 9 7 1 9.25 5.13 4.27 o 10 7 1 97.80 90.97 10.54 o 11 7 1 3.39 -1.00 6.84 o -9 8 1 171.26 173.30 15.14 o -8 8 1 229.34 235.19 10.99 o -7 8 1 48.56 52.72 6.16 o -6 8 1 175.01 160.08 8.90 o -5 8 1 13.80 11.11 4.14 o -4 8 1 120.60 117.08 10.51 o -3 8 1 688.53 687.43 18.68 o -2 8 1 25.84 24.24 4.62 o -1 8 1 37.60 39.69 5.28 o 0 8 1 973.83 904.89 22.32 o 1 8 1 1404.61 1370.52 30.31 o 2 8 1 357.14 351.32 12.52 o 3 8 1 1032.10 1007.73 24.40 o 4 8 1 385.95 369.83 13.06 o 5 8 1 7.98 8.53 4.75 o 6 8 1 71.77 71.30 6.43 o 7 8 1 155.16 161.27 9.38 o 8 8 1 61.31 77.83 10.19 o -6 9 1 156.67 167.47 10.00 o -5 9 1 498.66 560.74 17.82 o -4 9 1 187.80 197.72 19.00 o -3 9 1 215.19 200.12 10.26 o -2 9 1 126.67 130.24 11.67 o -1 9 1 53.22 55.65 6.29 o 0 9 1 179.08 173.44 9.52 o 1 9 1 184.51 201.09 10.45 o 2 9 1 154.57 153.44 9.22 o 3 9 1 5.76 2.47 4.10 o 4 9 1 48.14 45.30 11.04 o 5 9 1 551.27 602.08 18.67 o -16 0 2 98.19 82.68 10.59 o -14 0 2 1071.79 1049.76 24.49 o -12 0 2 2084.83 2109.53 41.18 o -10 0 2 1433.47 1448.07 43.27 o -8 0 2 9930.99 9511.55 130.23 o -6 0 2 412.41 440.10 7.71 o -4 0 2 2.67 -1.07 0.71 o -2 0 2 16588.21 11583.45 343.75 o 0 0 2 18.54 11.07 1.48 o 2 0 2 10580.64 9784.83 132.83 o 4 0 2 50.02 58.18 3.07 o 6 0 2 4729.05 4663.70 80.44 o 8 0 2 4778.35 4859.92 84.90 o 10 0 2 5962.51 6355.19 110.68 o 12 0 2 23.48 19.81 4.08 o 14 0 2 29.07 29.28 7.24 o 16 0 2 1180.53 1259.11 42.79 o -17 1 2 504.90 537.60 17.83 o -16 1 2 205.93 196.50 10.43 o -15 1 2 284.08 285.90 9.54 o -14 1 2 157.66 172.91 7.17 o -13 1 2 1494.82 1504.13 22.35 o -12 1 2 59.17 55.18 3.45 o -11 1 2 147.26 143.65 4.66 o -10 1 2 1176.28 1205.92 15.48 o -9 1 2 113.78 115.83 3.21 o -8 1 2 179.93 189.48 3.29 o -7 1 2 7236.91 6966.06 73.85 o -6 1 2 27.09 29.64 1.36 o -5 1 2 2.96 6.71 1.30 o -4 1 2 15340.72 13271.50 273.84 o -3 1 2 62420.68 31303.88 993.65 o -2 1 2 1846.23 1993.07 21.48 o -1 1 2 1040.15 1085.19 15.20 o 0 1 2 6529.32 6142.26 106.30 o 1 1 2 5892.41 5846.31 78.61 o 2 1 2 1099.31 1222.43 13.73 o 3 1 2 6673.41 6626.70 78.19 o 4 1 2 780.61 844.85 10.23 o 5 1 2 6911.27 6967.24 74.33 o 6 1 2 41.54 82.70 2.79 o 7 1 2 221.74 220.69 5.00 o 8 1 2 138.35 177.50 5.68 o 9 1 2 3077.39 3139.25 54.04 o 10 1 2 85.54 89.27 4.03 o 11 1 2 2700.15 2643.61 35.47 o 12 1 2 210.50 222.32 6.55 o 13 1 2 495.48 467.52 11.94 o 14 1 2 0.87 4.69 3.23 o 15 1 2 212.50 221.68 10.67 o 16 1 2 11.05 14.49 5.06 o -17 2 2 110.46 113.09 13.04 o -16 2 2 154.28 140.54 9.15 o -15 2 2 751.32 777.57 17.17 o -14 2 2 74.88 72.05 6.59 o -13 2 2 194.38 203.95 6.20 o -12 2 2 99.15 96.32 4.25 o -11 2 2 784.64 784.09 11.75 o -10 2 2 139.12 141.17 4.34 o -9 2 2 2808.48 2738.52 58.62 o -8 2 2 6069.95 6191.78 86.19 o -7 2 2 23.56 26.77 5.27 o -6 2 2 277.51 273.37 4.75 o -5 2 2 18206.81 16413.28 252.50 o -4 2 2 1820.62 2008.32 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