#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016134.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_2016134_Fobs loop_ _publ_author_name 'Liu, Hong' 'Ju, Zhan-Feng' 'Li, Wei' 'Zhang, Jie' _publ_section_title ; Poly[[hexaaquabis[\m~4~-2-hydroxy-5-(4-sulfonatophenyldiazenyl)benzoato]dibarium(II)] 4,4'-bipyridine solvate] ; _journal_coeditor_code DN3047 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m413 _journal_page_last m415 _journal_volume 63 _journal_year 2007 _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 93.542 _cell_angle_gamma 90.000 _cell_length_a 8.2706 _cell_length_b 8.3878 _cell_length_c 30.3416 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file dn3047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.03 _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 2 0 0 418.57 401.96 16.04 o 3 0 0 85.63 86.16 4.96 o 4 0 0 3964.30 3779.63 48.29 o 5 0 0 8602.40 8475.07 120.69 o 6 0 0 18053.95 18911.91 251.38 o 7 0 0 1826.98 1763.96 76.02 o 8 0 0 5713.58 5555.66 180.94 o 9 0 0 4957.08 4963.72 152.27 o 10 0 0 1245.13 1069.88 71.71 o 1 1 0 1529.11 1735.01 16.74 o 3 1 0 27563.21 27849.64 287.36 o 4 1 0 9025.50 9241.17 77.73 o 5 1 0 2634.13 2709.17 27.70 o 6 1 0 29.56 39.38 3.41 o 7 1 0 170.29 174.75 10.48 o 9 1 0 1038.29 1039.84 41.86 o 10 1 0 1089.75 1066.31 50.60 o 0 2 0 35200.54 34254.84 493.19 o 1 2 0 7389.55 7628.35 95.74 o 2 2 0 1790.09 1881.98 23.01 o 3 2 0 86.88 106.33 4.99 o 4 2 0 1951.03 2048.94 22.41 o 5 2 0 4906.80 4674.60 44.79 o 6 2 0 1521.46 1691.52 37.43 o 7 2 0 262.32 419.89 31.44 o 8 2 0 567.38 550.55 33.56 o 9 2 0 266.03 245.88 26.03 o 10 2 0 19.78 5.41 7.71 o 1 3 0 4812.21 4869.59 41.20 o 2 3 0 34657.90 34458.97 328.29 o 3 3 0 22806.35 22898.90 220.90 o 4 3 0 27587.44 28079.86 344.50 o 5 3 0 4851.91 4991.17 59.79 o 6 3 0 40.73 45.20 4.78 o 7 3 0 26.43 25.87 4.70 o 8 3 0 1927.84 1871.81 61.62 o 9 3 0 2988.47 2962.87 112.18 o 10 3 0 4171.24 4291.57 206.60 o 0 4 0 15955.25 15616.19 193.09 o 1 4 0 11674.74 11750.18 90.13 o 2 4 0 9316.99 9705.24 82.43 o 3 4 0 2.59 12.67 3.45 o 4 4 0 972.97 961.94 19.35 o 5 4 0 3405.91 3317.59 59.10 o 6 4 0 10407.09 10485.67 178.44 o 8 4 0 2184.93 2240.67 84.38 o 9 4 0 13.78 8.65 6.84 o 1 5 0 51.83 45.56 5.81 o 2 5 0 133.39 229.72 20.93 o 3 5 0 946.69 1041.46 69.50 o 4 5 0 5.36 50.47 21.33 o 5 5 0 633.18 626.38 16.53 o 6 5 0 22.27 34.41 4.14 o 7 5 0 0.73 5.70 5.28 o 8 5 0 188.12 196.16 13.23 o 9 5 0 20.42 55.98 19.32 o 0 6 0 13417.20 13340.78 251.53 o 1 6 0 1324.12 1223.25 21.00 o 2 6 0 5102.66 5174.38 65.05 o 3 6 0 1110.87 1053.91 23.81 o 4 6 0 495.68 523.86 16.19 o 5 6 0 2450.40 2584.02 81.71 o 6 6 0 6417.55 6653.75 140.38 o 7 6 0 3403.48 3409.93 120.90 o 8 6 0 1504.84 1420.92 63.19 o 1 7 0 9.46 14.22 4.19 o 2 7 0 9407.63 9503.24 106.09 o 3 7 0 10978.28 11090.68 188.12 o 4 7 0 6204.40 6167.86 302.28 o 5 7 0 2132.87 1968.36 62.50 o 6 7 0 372.33 351.95 23.65 o 7 7 0 77.56 74.88 10.58 o 8 7 0 2668.86 2461.57 128.90 o 1 8 0 1555.46 1661.37 63.09 o 2 8 0 317.90 308.82 40.56 o 3 8 0 6.52 5.51 6.11 o 4 8 0 433.17 436.87 24.72 o 5 8 0 108.22 151.31 26.34 o 7 8 0 599.97 584.33 41.06 o 1 9 0 83.56 140.59 13.41 o 2 10 0 1668.85 1744.63 78.52 o 3 10 0 2.79 14.16 8.42 o -10 1 1 1432.77 1353.05 50.11 o -9 1 1 1178.69 1270.08 46.81 o -8 1 1 1795.23 1745.58 66.61 o -7 1 1 1459.46 1399.08 34.79 o -6 1 1 2384.91 2366.42 42.51 o -5 1 1 1623.64 1517.46 17.53 o -4 1 1 13527.42 14038.96 118.58 o -3 1 1 15452.56 15869.95 184.85 o -1 1 1 1042.03 1052.50 10.68 o 1 1 1 4517.21 4595.00 43.84 o 2 1 1 1176.74 1056.50 13.88 o 3 1 1 6113.82 5698.37 62.35 o 4 1 1 17310.99 17612.85 148.11 o 5 1 1 1325.87 1275.25 21.58 o 6 1 1 2449.38 2449.42 44.18 o 7 1 1 460.22 475.67 21.10 o 8 1 1 5693.09 5958.40 136.77 o 9 1 1 4753.13 4926.05 121.98 o 10 1 1 1485.07 1515.46 75.31 o -10 2 1 40.14 19.61 12.63 o -9 2 1 158.99 197.98 28.64 o -8 2 1 2343.61 2345.62 60.77 o -7 2 1 10329.49 10643.46 179.20 o -6 2 1 11319.39 11676.62 138.20 o -5 2 1 3603.92 3734.99 55.79 o -4 2 1 10551.70 11105.47 109.89 o -3 2 1 1403.92 1508.41 12.40 o -2 2 1 10368.78 10404.54 89.95 o -1 2 1 63.71 98.82 3.48 o 0 2 1 15408.41 15577.71 101.36 o 1 2 1 16776.60 16963.54 192.62 o 2 2 1 34027.17 33968.77 283.28 o 3 2 1 1514.10 1510.00 22.38 o 4 2 1 2316.36 2209.30 23.67 o 5 2 1 1095.62 1070.27 19.29 o 6 2 1 13417.60 13826.89 163.08 o 7 2 1 13013.69 13410.26 224.13 o 8 2 1 1559.71 1568.06 54.73 o 9 2 1 1225.20 1143.25 68.15 o 10 2 1 237.68 235.43 31.24 o -10 3 1 1034.18 1309.61 88.93 o -9 3 1 814.34 934.75 60.39 o -8 3 1 16.86 20.97 11.92 o -7 3 1 0.96 8.02 3.49 o -6 3 1 22.75 30.67 6.62 o -5 3 1 1084.17 1176.22 28.33 o -4 3 1 338.38 579.08 18.00 o -3 3 1 295.48 359.09 8.59 o -2 3 1 584.40 729.32 13.82 o -1 3 1 4761.24 4619.65 44.23 o 0 3 1 12.51 30.84 3.10 o 1 3 1 245.96 240.51 6.91 o 3 3 1 455.48 546.07 29.89 o 4 3 1 5663.12 5987.61 109.51 o 5 3 1 3001.58 3147.29 74.83 o 6 3 1 210.96 210.02 8.73 o 7 3 1 62.95 65.30 7.20 o 8 3 1 40.56 75.43 15.29 o 9 3 1 172.44 255.06 32.25 o 10 3 1 349.61 421.99 44.86 o -9 4 1 38.64 21.89 15.95 o -8 4 1 1414.93 1399.02 47.66 o -7 4 1 5197.11 6002.13 191.15 o -6 4 1 3447.11 3733.56 163.23 o -5 4 1 77.50 82.02 5.57 o -4 4 1 1936.12 1872.51 31.01 o -3 4 1 1998.43 2109.64 23.90 o -2 4 1 1375.10 1375.49 27.60 o -1 4 1 16628.03 17063.16 149.71 o 0 4 1 8738.37 9270.40 78.12 o 1 4 1 6176.55 6287.14 62.89 o 2 4 1 3801.61 3805.81 56.65 o 3 4 1 609.74 640.73 11.05 o 4 4 1 1727.86 1684.08 35.20 o 5 4 1 835.19 813.17 18.40 o 6 4 1 378.51 529.61 40.01 o 7 4 1 5545.66 5644.63 183.44 o 8 4 1 2071.14 2188.69 92.74 o 9 4 1 7.29 13.79 10.16 o -9 5 1 3619.23 3852.83 195.82 o -7 5 1 72.16 64.65 9.14 o -6 5 1 368.78 349.37 20.16 o -5 5 1 4177.09 4043.23 67.98 o -4 5 1 16044.42 16274.28 190.43 o -3 5 1 5034.40 4973.50 70.27 o -2 5 1 9770.94 10082.29 87.13 o -1 5 1 897.43 829.72 17.16 o 0 5 1 463.52 483.79 7.15 o 1 5 1 354.57 341.92 6.09 o 2 5 1 15434.57 15947.45 133.01 o 3 5 1 8812.15 9057.16 89.26 o 4 5 1 18457.85 18961.41 256.20 o 5 5 1 4982.26 5098.62 70.07 o 6 5 1 23.41 25.68 4.03 o 7 5 1 407.42 359.48 16.79 o 8 5 1 1809.37 1744.11 50.26 o 9 5 1 1114.35 981.54 60.49 o -8 6 1 1641.20 1742.22 73.21 o -7 6 1 252.62 300.64 44.76 o -6 6 1 1538.94 1637.86 107.66 o -5 6 1 3397.16 3439.95 80.94 o -4 6 1 105.69 100.97 5.59 o -3 6 1 465.70 481.11 18.81 o -2 6 1 6.64 26.54 7.12 o -1 6 1 793.07 715.72 22.49 o 0 6 1 11042.21 11940.97 285.81 o 1 6 1 5449.46 5637.66 83.29 o 2 6 1 154.21 216.19 39.53 o 3 6 1 26.43 32.45 4.54 o 4 6 1 6.87 5.11 5.05 o 5 6 1 1753.48 1879.01 63.32 o 6 6 1 2719.37 3017.90 175.03 o 7 6 1 335.30 367.77 31.40 o 8 6 1 1050.96 1086.89 67.10 o -8 7 1 2.16 26.34 16.62 o -7 7 1 202.32 204.63 17.10 o -6 7 1 24.98 16.53 4.45 o -5 7 1 130.54 158.92 12.69 o -4 7 1 1741.01 1867.62 182.68 o -3 7 1 398.20 705.00 45.36 o -2 7 1 432.27 511.18 39.96 o -1 7 1 245.59 226.88 10.55 o 0 7 1 23.97 25.46 5.40 o 1 7 1 416.29 403.61 13.81 o 2 7 1 894.70 1022.61 134.90 o 3 7 1 1050.47 1463.62 226.01 o 4 7 1 1637.28 1891.65 290.84 o 5 7 1 47.64 69.27 8.91 o 6 7 1 0.79 16.33 4.90 o 7 7 1 102.62 100.62 10.42 o 8 7 1 22.13 38.80 15.01 o -5 8 1 2686.73 2875.78 104.27 o -4 8 1 669.09 679.58 44.86 o -3 8 1 800.90 784.44 57.98 o -2 8 1 1103.68 1028.73 40.49 o -1 8 1 3325.74 3603.81 86.70 o 0 8 1 12178.25 12846.66 275.95 o 1 8 1 5829.92 5954.29 189.76 o 2 8 1 756.03 745.48 60.29 o 3 8 1 22.95 36.02 8.25 o 4 8 1 381.26 385.15 18.28 o 5 8 1 1999.27 2015.27 57.02 o 6 8 1 5516.55 5536.30 192.64 o 7 8 1 1780.73 1659.53 66.89 o -6 9 1 48.62 43.36 15.02 o -4 9 1 2043.22 2086.51 89.94 o -3 9 1 3466.61 3660.14 136.02 o -2 9 1 2842.73 2989.81 112.88 o -1 9 1 1585.56 1473.31 48.47 o 0 9 1 31.61 15.80 8.20 o -4 10 1 1.21 17.82 14.22 o -3 10 1 6.00 10.63 5.32 o -2 10 1 14.66 34.55 21.93 o 1 10 1 13.70 113.76 19.93 o 2 10 1 104.34 230.52 35.25 o 3 10 1 0.45 19.73 20.23 o -10 0 2 335.82 303.73 43.16 o -9 0 2 1085.61 1087.10 62.09 o -8 0 2 11017.57 11235.77 344.61 o -7 0 2 8963.14 9185.31 209.78 o -6 0 2 7400.54 7730.57 107.16 o -5 0 2 10411.54 10440.22 146.49 o -4 0 2 2915.25 2863.03 62.87 o -3 0 2 1240.46 1058.94 24.89 o -2 0 2 88.45 78.94 11.32 o -1 0 2 16895.36 17620.85 253.85 o 2 0 2 622.07 559.38 22.13 o 3 0 2 6783.14 7370.40 80.26 o 4 0 2 1226.76 1170.03 28.05 o 5 0 2 1620.54 1516.75 25.48 o 6 0 2 27110.52 27309.79 481.29 o 7 0 2 8239.65 8773.36 137.81 o 8 0 2 2811.77 2867.07 102.47 o 10 0 2 145.95 119.67 24.83 o -10 1 2 1664.20 1850.29 82.82 o -9 1 2 2462.00 2612.58 216.58 o -8 1 2 739.84 681.06 39.19 o -7 1 2 530.62 504.27 28.57 o -6 1 2 567.02 540.77 18.69 o -5 1 2 3651.16 3633.96 35.00 o -4 1 2 9164.09 9247.13 68.45 o -3 1 2 18744.98 18903.35 167.06 o -2 1 2 4527.55 4951.72 40.56 o -1 1 2 1558.62 1555.25 13.47 o 0 1 2 3486.59 3519.09 59.05 o 1 1 2 20972.54 20834.50 173.44 o 2 1 2 2989.43 2978.82 49.34 o 3 1 2 19384.84 19139.91 289.47 o 4 1 2 7192.69 7145.88 62.76 o 5 1 2 2249.40 2198.72 34.48 o 6 1 2 180.19 176.64 8.02 o 7 1 2 715.55 660.94 19.68 o 8 1 2 166.03 224.23 26.49 o 9 1 2 480.18 592.80 42.56 o -10 2 2 167.30 145.25 36.90 o -9 2 2 47.57 46.41 11.35 o -8 2 2 1412.92 1384.19 67.95 o -7 2 2 103.27 250.07 48.27 o -6 2 2 439.24 548.93 29.66 o -5 2 2 5566.27 5707.67 51.31 o -4 2 2 3224.42 3506.19 34.02 o -3 2 2 4331.03 4599.87 42.61 o -1 2 2 18887.59 19696.82 143.35 o 0 2 2 5885.36 5824.62 47.37 o 1 2 2 13620.61 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6636.10 107.55 o -5 4 2 1198.46 1184.31 28.16 o -4 4 2 600.51 649.08 11.76 o -3 4 2 217.29 223.89 5.53 o -2 4 2 12860.15 13481.95 115.61 o -1 4 2 20443.10 20350.63 197.56 o 0 4 2 18763.00 18545.17 155.51 o 1 4 2 13246.76 13480.03 116.94 o 2 4 2 5035.44 5205.43 67.00 o 3 4 2 4.93 14.12 3.99 o 4 4 2 7056.40 7056.89 82.14 o 5 4 2 2988.19 2936.44 52.96 o 6 4 2 4535.95 4468.25 75.00 o 7 4 2 6155.95 6156.20 197.58 o 8 4 2 1414.24 1557.84 49.25 o 9 4 2 61.39 37.83 13.72 o -9 5 2 20.05 27.24 26.64 o -8 5 2 0.27 21.03 12.72 o -7 5 2 81.07 77.12 10.03 o -6 5 2 229.65 206.41 13.27 o -5 5 2 317.81 347.74 14.80 o -4 5 2 6.39 76.15 9.21 o -3 5 2 7.63 106.91 23.90 o -2 5 2 428.18 468.26 13.61 o -1 5 2 0.34 10.44 2.98 o 0 5 2 2124.51 2196.21 19.05 o 1 5 2 267.97 289.63 5.18 o 2 5 2 1189.69 1343.92 121.49 o 3 5 2 27.52 93.87 8.25 o 4 5 2 36.65 273.48 27.74 o 5 5 2 853.85 864.40 34.70 o 6 5 2 18.97 11.82 3.51 o 7 5 2 238.24 211.12 12.73 o 8 5 2 7.52 28.44 8.02 o 9 5 2 165.55 169.84 27.94 o -8 6 2 1013.12 1026.90 64.59 o -7 6 2 2813.13 2955.37 81.78 o -6 6 2 5095.93 5516.09 181.73 o -5 6 2 3514.89 3743.27 109.29 o -4 6 2 111.36 112.40 5.90 o -3 6 2 360.65 365.65 13.53 o -2 6 2 2733.65 2700.94 49.29 o -1 6 2 6747.95 6939.57 82.94 o 0 6 2 11223.21 11589.30 112.48 o 1 6 2 6994.67 7359.71 134.74 o 2 6 2 4183.63 4355.82 55.55 o 3 6 2 65.63 66.68 4.95 o 4 6 2 1008.60 1027.89 27.36 o 5 6 2 2502.15 2384.16 64.39 o 6 6 2 5276.30 5384.03 167.00 o 7 6 2 2199.84 2138.98 56.51 o -8 7 2 1413.27 1269.83 57.81 o -7 7 2 614.50 554.47 44.70 o -6 7 2 603.67 557.84 40.19 o -5 7 2 3141.62 3045.56 77.69 o -4 7 2 4934.75 4804.11 98.34 o -3 7 2 13482.00 13137.64 584.18 o -2 7 2 8581.32 8696.02 157.24 o -1 7 2 673.15 748.69 19.48 o 0 7 2 990.60 992.48 19.55 o 1 7 2 1937.48 1954.02 35.15 o 2 7 2 4695.00 4746.99 85.43 o 3 7 2 11692.51 11508.08 407.80 o 4 7 2 8383.45 8165.71 186.54 o 5 7 2 1471.10 1323.45 36.48 o 6 7 2 292.78 299.51 25.79 o 7 7 2 15.69 24.83 16.92 o -4 8 2 181.32 189.47 16.07 o -3 8 2 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