#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204351.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_2204351_Fobs loop_ _publ_author_name 'Li, Xin-Hua' 'Li, Zu-Guang' 'Zhu, Yu-Qing' _publ_section_title ; 4,4'-Bipyridinium bis(2-carboxybenzenesulfonate) dihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1666 _journal_page_last o1667 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.558 _cell_angle_gamma 90.000 _cell_length_a 13.9733 _cell_length_b 12.2519 _cell_length_c 15.0884 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hg6080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LXH in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.43 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 21275.39 18905.57 331.40 o 4 0 0 1444.25 1637.92 33.73 o 6 0 0 87.03 111.46 7.18 o 8 0 0 1699.54 1802.17 42.91 o 10 0 0 5136.70 5583.05 109.57 o 12 0 0 68.37 37.24 5.15 o 14 0 0 241.05 211.70 11.01 o 16 0 0 133.20 178.71 10.91 o 1 1 0 810.33 626.86 5.65 o 3 1 0 14520.85 15188.16 207.10 o 5 1 0 7230.52 7162.97 88.58 o 7 1 0 5289.01 6125.87 79.44 o 9 1 0 1094.41 936.41 16.49 o 11 1 0 470.60 466.33 11.89 o 13 1 0 91.64 58.22 5.51 o 15 1 0 76.25 110.93 6.45 o 17 1 0 58.92 102.36 7.09 o 0 2 0 4599.08 4760.47 48.96 o 2 2 0 8186.11 8275.34 57.43 o 4 2 0 873.60 751.48 9.47 o 6 2 0 34.35 41.69 2.56 o 8 2 0 2753.39 2920.83 67.54 o 10 2 0 94.86 88.31 5.15 o 12 2 0 12.08 18.96 3.34 o 14 2 0 39.90 35.08 5.38 o 16 2 0 6.91 14.25 2.70 o 1 3 0 30094.53 28688.96 201.37 o 3 3 0 17391.63 17043.04 117.18 o 5 3 0 68.30 119.25 4.28 o 7 3 0 328.40 259.26 6.23 o 9 3 0 254.58 195.64 6.94 o 11 3 0 216.47 237.95 8.55 o 13 3 0 1714.13 1692.32 33.42 o 15 3 0 129.10 145.26 7.68 o 0 4 0 132807.89 96151.47 3670.21 o 2 4 0 871.21 836.75 8.31 o 4 4 0 5157.31 5700.79 41.86 o 6 4 0 2816.92 2994.23 30.81 o 8 4 0 1002.95 1012.27 17.07 o 10 4 0 88.59 86.12 5.12 o 12 4 0 9.33 12.11 2.90 o 14 4 0 0.61 8.19 6.99 o 16 4 0 1.85 8.07 6.64 o 1 5 0 6970.50 7191.26 51.58 o 3 5 0 5009.86 5449.04 42.36 o 5 5 0 4749.34 4937.10 41.44 o 7 5 0 215.66 270.10 5.85 o 9 5 0 145.68 167.84 6.84 o 11 5 0 39.04 50.70 4.84 o 13 5 0 36.74 44.94 5.99 o 15 5 0 75.48 68.89 7.90 o 0 6 0 48.53 58.22 3.30 o 2 6 0 333.99 341.44 5.37 o 4 6 0 1761.72 1864.58 17.03 o 6 6 0 2.18 4.68 1.23 o 8 6 0 1865.42 1858.09 23.57 o 10 6 0 0.51 0.73 2.07 o 12 6 0 0.65 1.48 2.06 o 14 6 0 20.30 27.40 4.94 o 1 7 0 10904.26 11530.90 81.83 o 3 7 0 8196.13 8725.94 63.57 o 5 7 0 58.58 96.89 3.65 o 7 7 0 280.40 265.65 7.40 o 9 7 0 10.07 14.55 3.05 o 11 7 0 287.97 243.56 9.21 o 13 7 0 972.94 946.76 25.53 o 15 7 0 13.83 25.85 8.08 o 0 8 0 83.11 88.10 4.24 o 2 8 0 5678.71 6045.75 46.21 o 4 8 0 354.72 372.72 9.86 o 6 8 0 2.76 7.37 1.68 o 8 8 0 1158.34 1162.17 18.19 o 10 8 0 629.37 620.14 19.23 o 12 8 0 71.88 72.16 7.82 o 14 8 0 0.02 4.09 5.29 o 1 9 0 2773.64 2593.86 30.67 o 3 9 0 32.81 33.48 2.83 o 5 9 0 1078.47 1158.41 17.75 o 7 9 0 96.39 88.72 6.08 o 9 9 0 1.14 16.40 16.43 o 11 9 0 137.99 133.97 11.48 o 13 9 0 17.03 26.25 4.94 o 0 10 0 3439.68 3316.15 51.24 o 2 10 0 1361.09 1369.68 19.34 o 4 10 0 2134.75 2041.36 27.63 o 6 10 0 50.81 56.81 5.53 o 8 10 0 62.97 71.45 6.28 o 10 10 0 312.96 346.03 15.01 o 12 10 0 4.24 22.21 4.66 o 1 11 0 12.48 4.62 2.34 o 3 11 0 272.40 272.36 9.77 o 5 11 0 43.96 57.58 4.67 o 7 11 0 435.42 422.98 13.10 o 9 11 0 123.81 138.99 7.90 o 11 11 0 133.52 180.88 11.22 o 0 12 0 2272.36 2138.26 60.27 o 2 12 0 61.00 72.45 8.04 o 4 12 0 5.23 14.62 3.11 o 6 12 0 49.43 51.68 7.02 o 8 12 0 34.07 28.23 4.42 o 10 12 0 52.55 77.86 8.58 o 1 13 0 527.89 429.55 17.39 o 3 13 0 20.17 42.10 6.81 o 5 13 0 8.50 5.12 3.32 o 7 13 0 174.40 164.95 15.97 o 0 14 0 84.77 86.82 13.27 o 2 14 0 0.07 9.31 3.60 o 4 14 0 7.43 24.40 6.29 o 6 14 0 34.12 38.12 9.48 o 1 15 0 31.37 33.89 6.46 o -17 1 1 87.91 150.42 10.30 o -15 1 1 22.54 27.20 5.34 o -13 1 1 72.36 97.64 6.68 o -11 1 1 1529.27 1523.88 80.48 o -9 1 1 13.48 19.55 3.63 o -7 1 1 2133.68 2480.94 30.73 o -5 1 1 4918.65 4774.46 50.56 o -3 1 1 5775.38 5926.01 59.22 o -1 1 1 7614.58 7851.62 60.68 o 1 1 1 8754.09 8642.70 87.94 o 3 1 1 5954.20 6619.82 92.26 o 5 1 1 4510.96 4966.44 50.11 o 7 1 1 1.24 5.77 1.98 o 9 1 1 914.59 795.26 14.64 o 11 1 1 0.43 0.10 1.83 o 13 1 1 8.30 8.27 2.52 o 15 1 1 188.41 129.66 6.24 o 17 1 1 23.52 29.76 4.15 o -16 2 1 4.80 14.89 3.55 o -14 2 1 492.11 444.86 13.90 o -12 2 1 112.38 104.96 6.04 o -10 2 1 469.98 506.49 9.97 o -8 2 1 672.47 724.20 11.66 o -6 2 1 12119.48 13488.67 133.13 o -4 2 1 699.53 655.78 8.59 o -2 2 1 20510.93 20221.48 142.20 o 0 2 1 8841.02 9825.96 101.06 o 2 2 1 60961.05 47851.03 627.01 o 4 2 1 4931.52 5051.07 63.36 o 6 2 1 653.28 558.61 10.00 o 8 2 1 15098.53 17206.16 163.64 o 10 2 1 289.30 287.51 20.60 o 12 2 1 126.02 93.80 6.21 o 14 2 1 204.95 219.23 7.77 o 16 2 1 103.64 80.45 6.85 o -15 3 1 0.95 13.70 3.09 o -13 3 1 354.61 293.53 15.75 o -11 3 1 545.75 566.85 11.24 o -9 3 1 5088.31 5250.31 45.05 o -7 3 1 80.93 55.55 3.17 o -5 3 1 1341.98 1205.17 16.98 o -3 3 1 30130.38 29588.29 207.82 o -1 3 1 5181.25 5653.84 40.30 o 1 3 1 63090.63 53755.89 467.21 o 3 3 1 12561.62 12377.97 104.74 o 5 3 1 1505.62 1807.91 27.35 o 7 3 1 1765.21 1897.35 42.46 o 9 3 1 670.86 616.43 16.01 o 11 3 1 699.04 686.26 37.82 o 13 3 1 585.72 587.23 25.10 o 15 3 1 24.55 13.93 2.91 o -16 4 1 437.79 499.85 19.19 o -14 4 1 609.42 639.92 16.19 o -12 4 1 714.29 711.27 22.80 o -10 4 1 1666.20 1577.63 36.87 o -8 4 1 52.21 46.71 2.96 o -6 4 1 45.85 44.47 2.54 o -4 4 1 940.22 1254.99 11.67 o -2 4 1 2.56 21.89 2.56 o 0 4 1 6818.17 6955.96 49.31 o 2 4 1 3593.92 4123.71 33.50 o 4 4 1 3828.54 3678.75 31.29 o 6 4 1 1633.94 1509.16 20.33 o 8 4 1 2081.87 1947.44 154.02 o 10 4 1 289.84 321.04 18.91 o 12 4 1 818.72 696.05 25.20 o 14 4 1 137.78 109.94 8.61 o 16 4 1 45.50 70.27 6.97 o -15 5 1 515.65 444.96 17.28 o -13 5 1 64.82 44.04 6.25 o -11 5 1 22.18 18.89 3.38 o -9 5 1 3199.43 3274.17 40.49 o -7 5 1 5776.16 5850.13 49.31 o -5 5 1 2582.16 2711.85 22.56 o -3 5 1 4224.02 4676.51 35.15 o -1 5 1 909.30 1090.57 10.47 o 1 5 1 96.26 37.94 2.45 o 3 5 1 3691.31 3922.67 30.31 o 5 5 1 207.43 207.98 7.94 o 7 5 1 0.03 9.55 1.72 o 9 5 1 4356.93 4477.34 52.06 o 11 5 1 2878.44 2850.36 38.50 o 13 5 1 84.92 102.83 12.22 o 15 5 1 477.04 513.71 27.74 o -14 6 1 90.28 112.55 8.84 o -12 6 1 2095.06 2086.09 32.02 o -10 6 1 1159.01 1042.63 17.07 o -8 6 1 71.01 91.62 4.68 o -6 6 1 5655.82 6330.45 59.63 o -4 6 1 2.48 4.93 0.88 o -2 6 1 5474.78 5480.40 40.95 o 0 6 1 3621.59 3266.20 25.98 o 2 6 1 17633.88 18614.51 128.29 o 4 6 1 489.15 372.97 10.66 o 6 6 1 5580.50 5709.76 48.36 o 8 6 1 284.27 237.76 6.57 o 10 6 1 31.10 19.74 3.39 o 12 6 1 147.05 127.95 6.80 o 14 6 1 502.04 441.36 24.95 o -15 7 1 43.89 59.87 11.48 o -13 7 1 196.86 206.57 11.08 o -11 7 1 0.76 2.77 2.10 o -9 7 1 144.68 144.75 6.02 o -7 7 1 2174.53 2117.76 25.86 o -5 7 1 0.78 6.83 3.89 o -3 7 1 347.07 389.85 7.98 o -1 7 1 442.35 416.96 6.20 o 1 7 1 1858.94 2313.87 20.27 o 3 7 1 1048.63 1290.05 13.44 o 5 7 1 2052.34 2181.98 36.73 o 7 7 1 372.93 424.20 9.34 o 9 7 1 1471.98 1377.32 23.08 o 11 7 1 1153.07 1144.97 27.55 o 13 7 1 0.54 8.20 3.56 o 15 7 1 34.56 32.03 7.88 o -14 8 1 116.29 141.80 14.07 o -12 8 1 63.32 70.81 7.77 o -10 8 1 635.12 613.54 13.24 o -8 8 1 7.79 11.12 2.58 o -6 8 1 823.70 774.16 11.90 o -4 8 1 6.15 13.82 1.97 o -2 8 1 603.25 508.71 17.14 o 0 8 1 229.24 230.93 4.76 o 2 8 1 5.06 5.59 1.31 o 4 8 1 940.45 947.49 12.93 o 6 8 1 10.34 8.14 2.17 o 8 8 1 181.80 181.03 9.90 o 10 8 1 209.10 232.99 11.93 o 12 8 1 84.82 98.24 8.94 o 14 8 1 91.00 102.88 13.97 o -13 9 1 190.72 210.66 11.92 o -11 9 1 57.23 66.06 6.37 o -9 9 1 63.09 82.92 6.39 o -7 9 1 114.79 112.86 5.26 o -5 9 1 206.81 216.23 6.06 o -3 9 1 31.88 30.62 2.74 o -1 9 1 4.39 5.51 2.17 o 1 9 1 1873.38 1757.37 17.55 o 3 9 1 83.92 125.39 4.39 o 5 9 1 385.40 372.33 9.45 o 7 9 1 283.79 253.41 16.26 o 9 9 1 159.56 137.46 9.38 o 11 9 1 4.52 5.89 3.56 o 13 9 1 137.45 134.02 10.10 o -12 10 1 237.29 276.04 36.37 o -10 10 1 274.09 260.79 10.57 o -8 10 1 27.54 21.75 3.99 o -6 10 1 310.52 313.89 8.93 o -4 10 1 3.92 0.30 1.59 o -2 10 1 667.06 661.85 10.95 o 0 10 1 4309.61 4119.39 43.02 o 2 10 1 192.72 158.11 7.31 o 4 10 1 520.45 543.80 11.98 o 6 10 1 914.26 933.67 16.75 o 8 10 1 150.22 153.85 18.56 o 10 10 1 21.82 23.15 5.24 o 12 10 1 10.28 23.37 4.78 o -11 11 1 3.79 11.08 3.91 o -9 11 1 79.67 79.93 6.75 o -7 11 1 506.67 499.52 14.13 o -5 11 1 109.69 93.41 5.47 o -3 11 1 18.29 21.98 3.14 o -1 11 1 1.19 5.72 2.49 o 1 11 1 8.96 14.46 3.32 o 3 11 1 775.05 807.10 18.07 o 5 11 1 291.85 272.69 8.59 o 7 11 1 26.57 31.11 4.64 o 9 11 1 317.17 269.85 13.51 o 11 11 1 83.80 97.91 9.60 o -10 12 1 52.62 73.76 6.78 o -8 12 1 28.68 42.82 5.05 o -6 12 1 17.83 23.65 5.11 o -4 12 1 236.73 252.76 12.76 o -2 12 1 881.09 838.76 37.82 o 0 12 1 0.17 0.00 2.99 o 2 12 1 0.02 1.57 2.07 o 4 12 1 56.39 69.06 6.23 o 6 12 1 376.08 397.94 13.21 o 8 12 1 387.38 395.17 16.65 o 10 12 1 0.50 7.77 3.19 o -7 13 1 44.82 44.01 9.48 o -5 13 1 295.63 263.34 19.86 o -3 13 1 57.14 78.27 16.42 o -1 13 1 152.28 159.59 10.54 o 1 13 1 1307.93 1163.90 30.27 o 3 13 1 62.36 84.93 9.24 o 5 13 1 40.76 53.55 5.89 o 7 13 1 217.65 192.29 16.91 o -6 14 1 142.58 155.27 15.87 o -4 14 1 36.37 45.46 7.20 o -2 14 1 5.45 14.16 4.09 o 0 14 1 150.07 122.49 10.83 o 2 14 1 0.30 10.88 3.77 o 4 14 1 246.13 226.63 16.17 o 6 14 1 90.68 124.14 16.37 o -1 15 1 0.31 8.15 3.14 o 1 15 1 196.07 189.07 14.07 o -16 0 2 104.71 138.41 10.57 o -14 0 2 483.10 479.98 24.35 o -12 0 2 2937.43 2886.57 69.15 o -10 0 2 12.20 15.67 5.19 o -8 0 2 89.39 93.90 8.08 o -6 0 2 7158.09 7101.90 72.03 o -4 0 2 377.25 319.82 5.31 o -2 0 2 13449.92 12816.18 263.04 o 0 0 2 3610.79 3832.58 48.11 o 2 0 2 1811.86 2156.72 39.22 o 4 0 2 92410.73 72832.46 832.42 o 6 0 2 14604.02 16403.95 185.30 o 8 0 2 3866.50 4205.50 55.83 o 10 0 2 7.13 10.14 5.59 o 12 0 2 7.87 9.08 3.38 o 14 0 2 234.03 218.60 10.85 o 16 0 2 1.04 14.45 4.20 o -17 1 2 312.35 364.96 13.65 o -15 1 2 117.35 118.01 8.01 o -13 1 2 216.27 176.35 11.33 o -11 1 2 1759.77 1828.71 34.47 o -9 1 2 2844.67 3241.43 52.02 o -7 1 2 2358.40 2571.26 26.62 o -5 1 2 20873.22 20818.69 225.55 o -3 1 2 929.93 868.13 8.95 o -1 1 2 22457.23 21200.20 257.86 o 1 1 2 1980.40 2200.97 28.88 o 3 1 2 2013.85 2054.34 21.67 o 5 1 2 4748.74 5308.82 53.11 o 7 1 2 42.32 26.78 3.38 o 9 1 2 6297.36 6710.68 59.88 o 11 1 2 28.74 28.07 3.19 o 13 1 2 43.98 50.10 4.28 o 15 1 2 19.40 30.77 3.63 o -16 2 2 175.50 219.79 10.04 o -14 2 2 819.44 904.33 20.24 o -12 2 2 387.03 441.86 12.41 o -10 2 2 1009.89 930.17 21.68 o -8 2 2 4287.41 4260.91 43.20 o -6 2 2 75.54 89.00 3.33 o -4 2 2 2248.21 2456.86 24.18 o -2 2 2 5953.45 6405.48 49.36 o 0 2 2 3568.48 3429.44 125.79 o 2 2 2 11023.82 11796.96 115.80 o 4 2 2 1021.65 1101.76 17.59 o 6 2 2 1834.42 1827.84 28.37 o 8 2 2 2389.11 2433.92 38.01 o 10 2 2 477.49 451.54 16.27 o 12 2 2 1321.22 1308.28 24.26 o 14 2 2 14.50 25.28 4.01 o 16 2 2 0.58 12.22 2.86 o -15 3 2 352.34 343.88 12.12 o -13 3 2 20.75 25.17 4.13 o -11 3 2 400.73 378.16 11.00 o -9 3 2 706.55 670.27 10.42 o -7 3 2 0.83 7.53 1.37 o -5 3 2 6926.13 7955.30 61.56 o -3 3 2 849.94 790.67 7.83 o -1 3 2 10840.04 11027.70 83.33 o 1 3 2 40606.73 36659.18 322.95 o 3 3 2 2096.95 2161.44 29.91 o 5 3 2 1491.20 1560.08 20.01 o 7 3 2 367.89 336.12 9.98 o 9 3 2 98.19 89.40 6.11 o 11 3 2 155.00 150.19 8.25 o 13 3 2 203.03 223.05 8.71 o 15 3 2 27.51 35.16 4.60 o -16 4 2 141.41 159.40 8.42 o -14 4 2 40.96 38.88 5.09 o -12 4 2 203.18 139.42 7.21 o -10 4 2 501.08 524.03 9.65 o -8 4 2 2281.53 2271.16 23.03 o -6 4 2 633.27 732.91 9.94 o -4 4 2 101.43 115.17 2.27 o -2 4 2 1913.72 1973.87 19.07 o 0 4 2 15.10 3.26 0.82 o 2 4 2 915.08 780.84 12.59 o 4 4 2 3537.68 3918.17 42.24 o 6 4 2 69.34 35.36 2.79 o 8 4 2 596.36 661.17 27.09 o 10 4 2 586.81 570.84 22.25 o 12 4 2 196.35 205.21 10.12 o 14 4 2 7.26 11.28 6.59 o 16 4 2 233.58 216.94 18.26 o -15 5 2 0.47 5.44 4.69 o -13 5 2 20.64 24.20 4.80 o -11 5 2 161.46 131.68 5.56 o -9 5 2 1625.66 1658.17 19.28 o -7 5 2 134.88 153.34 5.29 o -5 5 2 407.51 449.05 7.45 o -3 5 2 1042.17 1169.25 12.88 o -1 5 2 467.00 571.38 13.73 o 1 5 2 7.32 14.14 3.32 o 3 5 2 372.15 510.68 6.66 o 5 5 2 4595.66 5304.77 56.54 o 7 5 2 0.08 4.64 3.38 o 9 5 2 921.33 944.24 16.94 o 11 5 2 70.98 68.76 5.41 o 13 5 2 21.95 23.01 3.95 o 15 5 2 29.11 43.61 9.88 o -14 6 2 623.34 631.93 20.51 o -12 6 2 2.49 5.58 5.04 o -10 6 2 307.69 280.33 8.34 o -8 6 2 1846.60 1764.66 22.89 o -6 6 2 289.79 295.46 6.22 o -4 6 2 1423.35 1555.31 14.53 o -2 6 2 35.81 30.69 1.49 o 0 6 2 923.49 958.48 10.00 o 2 6 2 28.51 35.77 1.96 o 4 6 2 371.00 312.42 5.45 o 6 6 2 71.00 72.37 3.43 o 8 6 2 71.93 71.67 4.74 o 10 6 2 80.28 65.93 5.27 o 12 6 2 476.19 432.65 15.99 o 14 6 2 16.74 24.65 8.28 o -15 7 2 36.08 49.39 6.97 o -13 7 2 100.63 102.87 8.80 o -11 7 2 330.02 310.39 9.24 o -9 7 2 1213.92 1137.19 18.12 o -7 7 2 516.73 529.07 10.86 o -5 7 2 383.70 469.92 8.31 o -3 7 2 643.72 657.05 9.67 o -1 7 2 166.87 113.23 3.00 o 1 7 2 7532.66 8106.33 59.26 o 3 7 2 2201.35 2307.52 20.73 o 5 7 2 246.46 206.47 5.90 o 7 7 2 801.25 741.94 12.37 o 9 7 2 0.53 0.00 2.46 o 11 7 2 56.38 72.84 9.18 o 13 7 2 48.37 41.27 8.23 o -14 8 2 49.92 78.43 12.07 o -12 8 2 273.63 266.52 9.04 o -10 8 2 414.08 344.05 9.74 o -8 8 2 2182.97 2147.70 27.50 o -6 8 2 2767.50 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