#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220116.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_2220116_Fobs loop_ _publ_author_name 'Chen, Zhi-Qiang' 'Zhang, Wen-Zhi' 'Xu, Qun' _publ_section_title ; Poly[\m~2~-aqua-[\m~2~-1,1'-(butane-1,4-diyl)diimidazole]bis(\m~4~-naphthalene-1,4-dicarboxylato)dimanganese(II)] ; _journal_coeditor_code CI2711 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1543 _journal_volume 64 _journal_year 2008 _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 126.319 _cell_angle_gamma 90.000 _cell_length_a 18.3862 _cell_length_b 14.8887 _cell_length_c 13.9121 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.8089 _[local]_cod_data_source_file ci2711Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 375.20 _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 0 495.39 638.11 18.10 o 4 0 0 704.28 895.64 22.61 o 6 0 0 1904.04 1874.95 61.13 o 8 0 0 4372.30 4813.39 113.91 o 10 0 0 22469.05 22823.56 261.89 o 12 0 0 12856.35 12947.98 284.60 o 14 0 0 2767.95 2725.62 130.14 o 16 0 0 6.13 81.10 47.57 o 18 0 0 2224.90 2720.40 152.72 o 1 1 0 78551.34 78378.39 542.66 o 3 1 0 6068.23 6231.14 59.23 o 5 1 0 151.62 217.87 10.16 o 7 1 0 2038.80 2425.54 34.01 o 9 1 0 14585.11 14980.14 129.18 o 11 1 0 6970.78 7096.36 132.41 o 13 1 0 2519.85 2457.30 125.46 o 15 1 0 1372.27 1302.49 70.38 o 17 1 0 421.22 455.30 53.57 o 0 2 0 15793.11 17097.79 173.46 o 2 2 0 64355.90 67089.15 552.91 o 4 2 0 11118.24 11188.59 80.33 o 6 2 0 881.60 1081.96 21.62 o 8 2 0 1275.27 989.61 23.70 o 10 2 0 7057.97 6991.68 77.28 o 12 2 0 8248.17 8410.29 152.88 o 14 2 0 1781.66 1583.14 73.69 o 16 2 0 44.84 102.37 36.92 o 18 2 0 181.74 191.35 83.64 o 1 3 0 15000.61 14553.96 125.86 o 3 3 0 40640.98 42778.72 268.74 o 5 3 0 16122.44 16841.56 144.82 o 7 3 0 9369.85 10292.05 83.03 o 9 3 0 4564.01 4278.02 47.98 o 11 3 0 12729.17 12765.32 222.74 o 13 3 0 81.19 114.18 54.85 o 15 3 0 1315.32 1356.95 69.67 o 17 3 0 167.96 144.38 40.91 o 0 4 0 33305.28 35584.02 354.60 o 2 4 0 2543.58 2443.74 27.17 o 4 4 0 17390.93 18120.60 126.34 o 6 4 0 4293.98 4909.94 49.00 o 8 4 0 2500.33 2546.51 42.50 o 10 4 0 2622.53 2428.22 50.93 o 12 4 0 47.85 63.26 29.66 o 14 4 0 953.74 1051.52 62.39 o 16 4 0 1140.78 1160.25 104.49 o 1 5 0 528.84 660.18 19.33 o 3 5 0 12054.18 11775.42 113.81 o 5 5 0 12583.98 14031.23 135.92 o 7 5 0 3671.43 3772.40 51.11 o 9 5 0 1462.26 1415.17 28.84 o 11 5 0 180.17 186.45 31.50 o 13 5 0 3753.21 3573.66 98.12 o 15 5 0 499.49 626.57 81.37 o 17 5 0 112.64 119.45 73.69 o 0 6 0 4882.88 4953.30 74.01 o 2 6 0 7.65 23.17 8.16 o 4 6 0 1338.55 1416.95 24.59 o 6 6 0 2265.00 2492.53 35.26 o 8 6 0 4.04 3.77 9.13 o 10 6 0 15.98 23.04 11.55 o 12 6 0 330.43 318.56 80.44 o 14 6 0 1571.39 1463.38 68.79 o 16 6 0 2.97 8.43 30.32 o 1 7 0 2509.27 2195.47 39.54 o 3 7 0 126.74 123.31 10.66 o 5 7 0 2647.33 2526.25 35.76 o 7 7 0 402.08 406.25 17.22 o 9 7 0 52.51 62.10 13.37 o 11 7 0 44.77 67.14 17.16 o 13 7 0 985.47 943.72 56.04 o 15 7 0 68.76 63.39 31.63 o 0 8 0 0.54 -10.15 14.43 o 2 8 0 1557.91 1689.91 55.47 o 4 8 0 6344.89 6333.78 70.86 o 6 8 0 212.98 192.83 15.16 o 8 8 0 1156.70 1125.06 28.67 o 10 8 0 47.23 40.82 18.34 o 12 8 0 2408.89 2442.73 78.04 o 14 8 0 47.37 9.91 29.66 o 16 8 0 7.32 0.11 44.09 o 1 9 0 46.67 52.71 14.16 o 3 9 0 623.77 516.32 23.13 o 5 9 0 2067.18 2178.48 40.66 o 7 9 0 99.93 62.14 13.42 o 9 9 0 941.52 963.48 31.65 o 11 9 0 16.13 28.97 15.16 o 13 9 0 103.43 134.98 30.97 o 15 9 0 730.38 953.17 60.68 o 0 10 0 6364.27 7200.65 168.76 o 2 10 0 493.76 520.91 25.32 o 4 10 0 145.44 98.24 12.95 o 6 10 0 8.92 34.82 11.61 o 8 10 0 47.84 41.41 14.35 o 10 10 0 206.62 172.07 18.30 o 12 10 0 41.23 20.06 23.12 o 14 10 0 246.08 257.03 37.38 o 1 11 0 4999.21 4680.29 96.41 o 3 11 0 1155.33 1133.28 37.11 o 5 11 0 22.66 25.06 11.13 o 7 11 0 73.59 112.94 15.84 o 9 11 0 583.67 522.40 25.83 o 11 11 0 137.57 107.64 20.30 o 13 11 0 192.33 212.60 35.28 o 0 12 0 8584.10 8575.15 205.23 o 2 12 0 766.76 744.61 31.71 o 4 12 0 75.92 102.40 14.38 o 6 12 0 0.05 -2.44 10.28 o 8 12 0 3.74 -3.06 11.13 o 10 12 0 3.78 10.64 16.51 o 12 12 0 1758.08 1633.47 119.05 o 1 13 0 2252.53 2109.29 69.37 o 3 13 0 2328.11 2280.38 46.72 o 5 13 0 9.72 20.08 13.69 o 7 13 0 101.37 67.49 14.39 o 9 13 0 201.62 196.25 20.31 o 11 13 0 1485.26 1726.98 99.01 o 0 14 0 1206.41 1161.38 76.16 o 2 14 0 2754.29 2729.01 81.30 o 4 14 0 123.63 128.99 19.47 o 6 14 0 28.81 28.78 15.43 o 8 14 0 23.45 25.00 15.99 o 10 14 0 927.41 1106.99 45.68 o 1 15 0 848.02 749.00 46.80 o 3 15 0 539.53 541.39 42.96 o 5 15 0 1419.09 1342.25 47.37 o 7 15 0 178.06 232.52 29.56 o 9 15 0 439.31 487.61 34.73 o 0 16 0 390.52 478.88 58.52 o 2 16 0 2408.70 2296.04 80.68 o 4 16 0 374.72 331.97 38.92 o 6 16 0 13.36 -18.63 18.63 o 8 16 0 325.82 365.14 40.25 o 1 17 0 767.53 747.91 52.43 o 3 17 0 1111.48 1042.91 58.05 o 5 17 0 147.01 113.65 55.38 o 0 18 0 1885.99 1933.95 113.17 o 2 18 0 965.40 1025.00 134.55 o -19 1 1 519.97 551.68 57.68 o -17 1 1 6.46 72.58 45.30 o -15 1 1 1.89 -0.52 26.79 o -13 1 1 3.37 11.10 34.74 o -11 1 1 118.36 125.23 17.63 o -9 1 1 1321.87 1323.00 37.55 o -7 1 1 66.89 108.21 9.25 o -5 1 1 147.60 111.11 11.59 o -3 1 1 592.52 502.12 10.77 o -1 1 1 1640.02 1950.43 27.09 o 1 1 1 1303.42 1208.51 12.57 o 3 1 1 3596.82 3461.20 33.68 o 5 1 1 1245.44 1358.39 30.62 o 7 1 1 3107.94 3606.81 42.74 o 9 1 1 1757.77 1606.73 37.30 o 11 1 1 386.00 230.78 35.34 o 13 1 1 357.48 368.95 42.58 o 15 1 1 143.57 82.85 36.14 o 17 1 1 227.05 163.68 44.93 o -18 2 1 341.48 340.83 49.65 o -16 2 1 23.51 68.33 45.10 o -14 2 1 5447.62 5612.14 126.67 o -12 2 1 1356.66 1247.39 31.85 o -10 2 1 32.54 35.24 9.28 o -8 2 1 38.31 36.43 7.10 o -6 2 1 208.13 200.86 13.00 o -4 2 1 17226.18 17604.43 117.87 o -2 2 1 28885.97 30547.11 213.97 o 0 2 1 262.02 136.30 6.23 o 2 2 1 13239.85 13519.52 92.01 o 4 2 1 10453.32 11073.61 88.44 o 6 2 1 1132.93 1129.47 21.93 o 8 2 1 580.36 582.06 26.05 o 10 2 1 6243.22 5944.94 118.75 o 12 2 1 3200.66 3037.53 92.92 o 14 2 1 3116.29 2869.02 97.58 o 16 2 1 274.03 263.95 47.78 o -17 3 1 195.42 215.04 40.84 o -15 3 1 2597.27 2643.97 90.46 o -13 3 1 854.98 814.82 52.48 o -11 3 1 879.71 840.31 26.19 o -9 3 1 331.40 343.83 14.22 o -7 3 1 74.35 85.53 8.21 o -5 3 1 9673.30 10577.04 79.15 o -3 3 1 12114.38 12627.00 112.87 o -1 3 1 5476.63 5125.52 68.30 o 1 3 1 20533.23 21491.03 157.23 o 3 3 1 12572.95 13187.69 94.04 o 5 3 1 10393.32 11357.06 86.50 o 7 3 1 2694.63 2900.69 35.78 o 9 3 1 4004.81 4004.64 46.83 o 11 3 1 4517.35 4291.84 248.26 o 13 3 1 454.84 406.94 44.86 o 15 3 1 1049.75 969.22 67.01 o 17 3 1 2.77 44.22 35.49 o -18 4 1 1343.12 1529.55 80.57 o -16 4 1 2966.48 2610.05 94.09 o -14 4 1 5041.45 4887.58 116.48 o -12 4 1 4.18 15.02 10.96 o -10 4 1 0.21 11.23 13.67 o -8 4 1 77.09 42.44 8.29 o -6 4 1 11521.52 12500.58 107.45 o -4 4 1 8430.28 8690.58 78.50 o -2 4 1 9584.50 9463.28 92.07 o 0 4 1 1317.73 1151.35 19.72 o 2 4 1 381.30 330.59 12.30 o 4 4 1 29015.65 31836.90 209.80 o 6 4 1 9410.99 9622.45 80.01 o 8 4 1 6006.63 5915.25 59.70 o 10 4 1 5707.71 5689.02 89.19 o 12 4 1 899.79 923.41 55.32 o 14 4 1 641.34 638.94 53.22 o 16 4 1 45.00 32.70 33.53 o -17 5 1 2025.22 1814.69 81.61 o -15 5 1 3333.82 3203.26 99.52 o -13 5 1 12415.53 12313.60 195.35 o -11 5 1 728.22 739.26 26.13 o -9 5 1 779.78 669.98 20.64 o -7 5 1 7773.34 8414.00 73.55 o -5 5 1 17270.56 18905.32 149.93 o -3 5 1 7293.73 7413.51 68.27 o -1 5 1 5772.34 5603.25 82.52 o 1 5 1 1110.18 1086.79 21.39 o 3 5 1 17084.46 18013.53 136.01 o 5 5 1 8455.34 8296.38 72.08 o 7 5 1 16893.41 17107.15 233.35 o 9 5 1 2096.81 2172.73 35.88 o 11 5 1 260.36 192.46 50.97 o 13 5 1 672.06 638.74 49.87 o 15 5 1 14.21 40.97 35.01 o -18 6 1 1632.93 1897.34 87.07 o -16 6 1 3003.48 3095.79 101.16 o -14 6 1 5896.91 5959.90 130.94 o -12 6 1 799.25 829.85 29.66 o -10 6 1 2067.30 2182.73 42.09 o -8 6 1 8384.30 8754.23 79.28 o -6 6 1 6322.07 6015.76 66.32 o -4 6 1 33184.59 35870.40 303.08 o -2 6 1 29.54 64.35 19.29 o 0 6 1 1622.64 1860.29 48.37 o 2 6 1 797.86 820.77 21.25 o 4 6 1 4750.91 4714.21 50.39 o 6 6 1 17702.16 18708.45 140.14 o 8 6 1 7365.93 7673.64 75.42 o 10 6 1 18.49 48.21 25.80 o 12 6 1 990.09 1109.53 58.55 o 14 6 1 0.81 23.39 27.82 o 16 6 1 102.96 133.29 40.40 o -17 7 1 2820.72 2987.10 102.62 o -15 7 1 3312.64 3263.35 104.49 o -13 7 1 4242.79 4259.76 105.43 o -11 7 1 321.41 287.76 19.99 o -9 7 1 463.32 430.54 25.46 o -7 7 1 11673.60 12422.14 116.34 o -5 7 1 14664.26 15215.25 130.73 o -3 7 1 2354.07 2140.16 40.79 o -1 7 1 2009.40 1834.38 38.11 o 1 7 1 4388.93 4271.32 75.38 o 3 7 1 2709.75 2867.27 37.72 o 5 7 1 17065.50 17384.69 133.04 o 7 7 1 14704.19 14837.71 121.28 o 9 7 1 482.57 478.89 20.45 o 11 7 1 3680.32 3680.85 95.54 o 13 7 1 22.22 24.83 27.08 o 15 7 1 59.81 64.67 31.94 o -16 8 1 2315.08 2457.90 91.71 o -14 8 1 3155.07 3087.07 93.48 o -12 8 1 2956.79 2977.00 55.06 o -10 8 1 2161.34 2209.75 45.22 o -8 8 1 28.85 19.79 11.32 o -6 8 1 6417.67 6206.09 72.24 o -4 8 1 12461.25 12263.53 111.91 o -2 8 1 13377.98 14525.21 147.57 o 0 8 1 703.21 586.61 22.02 o 2 8 1 1614.95 1705.77 37.04 o 4 8 1 3115.31 3262.65 43.44 o 6 8 1 2679.10 2538.05 42.69 o 8 8 1 4488.24 4557.90 96.01 o 10 8 1 9084.56 9233.09 157.89 o 12 8 1 1822.60 2020.60 75.32 o 14 8 1 100.44 180.35 40.55 o -15 9 1 1787.33 2005.39 80.37 o -13 9 1 884.57 878.53 109.43 o -11 9 1 2896.52 2754.75 53.04 o -9 9 1 648.05 625.54 26.69 o -7 9 1 541.14 607.56 23.98 o -5 9 1 5192.63 5188.13 65.17 o -3 9 1 12830.46 12911.43 139.73 o -1 9 1 1766.97 1344.94 44.88 o 1 9 1 743.16 583.70 23.66 o 3 9 1 513.63 429.96 30.78 o 5 9 1 3104.89 3035.29 44.46 o 7 9 1 4711.75 4743.16 59.83 o 9 9 1 4962.90 4907.46 70.45 o 11 9 1 1723.76 1671.81 66.32 o 13 9 1 377.58 323.15 39.76 o 15 9 1 81.90 115.73 61.06 o -16 10 1 371.47 381.61 108.96 o -14 10 1 806.26 855.74 54.94 o -12 10 1 883.39 897.93 41.99 o -10 10 1 128.46 152.99 24.69 o -8 10 1 2542.00 2620.64 49.66 o -6 10 1 1196.61 1167.60 31.77 o -4 10 1 3111.72 2793.19 51.11 o -2 10 1 13112.93 13448.52 225.40 o 0 10 1 9771.02 10631.00 155.75 o 2 10 1 57.21 69.71 13.34 o 4 10 1 13.98 18.24 10.12 o 6 10 1 1741.67 1758.74 39.59 o 8 10 1 10701.03 11177.40 171.74 o 10 10 1 6734.30 7015.25 136.79 o 12 10 1 1166.64 1205.08 154.33 o 14 10 1 41.53 28.79 42.36 o -15 11 1 800.04 877.99 80.44 o -13 11 1 859.21 906.46 53.40 o -11 11 1 104.80 144.33 23.56 o -9 11 1 308.96 321.48 21.98 o -7 11 1 1393.97 1361.21 36.38 o -5 11 1 1516.63 1462.43 35.59 o -3 11 1 3172.79 2924.96 58.95 o -1 11 1 10312.09 11091.15 197.35 o 1 11 1 921.57 806.79 30.62 o 3 11 1 72.39 81.95 12.68 o 5 11 1 604.74 568.59 24.66 o 7 11 1 1493.68 1527.95 39.37 o 9 11 1 7494.57 7812.40 114.99 o 11 11 1 674.07 729.09 48.84 o 13 11 1 176.60 128.15 32.19 o -14 12 1 47.39 82.17 37.15 o -12 12 1 521.87 490.29 86.18 o -10 12 1 22.15 11.58 14.70 o -8 12 1 2429.96 2627.55 80.02 o -6 12 1 21.49 35.14 12.65 o -4 12 1 4661.36 4630.30 66.82 o -2 12 1 3064.54 3039.98 189.40 o 0 12 1 1620.53 1510.71 56.89 o 2 12 1 1238.03 1172.96 38.04 o 4 12 1 333.56 362.83 23.43 o 6 12 1 2346.19 2203.10 63.57 o 8 12 1 3589.28 3808.39 65.63 o 10 12 1 253.96 242.19 33.44 o 12 12 1 121.64 77.91 26.71 o -13 13 1 296.48 369.45 57.59 o -11 13 1 716.48 707.45 41.09 o -9 13 1 588.26 561.87 33.94 o -7 13 1 1646.80 1735.73 51.42 o -5 13 1 295.62 285.52 24.31 o -3 13 1 5480.34 5329.49 136.02 o -1 13 1 3515.95 3360.76 86.73 o 1 13 1 0.61 -16.12 16.12 o 3 13 1 1433.54 1470.37 38.03 o 5 13 1 1376.82 1234.02 36.20 o 7 13 1 2042.42 2076.39 48.64 o 9 13 1 816.59 810.47 62.11 o 11 13 1 307.52 284.78 37.07 o -12 14 1 373.33 384.05 40.50 o -10 14 1 43.70 58.65 18.88 o -8 14 1 1170.48 1189.07 52.79 o -6 14 1 3559.65 3635.78 76.56 o -4 14 1 184.78 156.44 21.46 o -2 14 1 1104.53 1070.33 51.72 o 0 14 1 180.55 205.65 40.22 o 2 14 1 3.59 5.97 21.65 o 4 14 1 502.98 587.71 32.79 o 6 14 1 347.91 314.22 22.98 o 8 14 1 235.26 270.54 23.23 o 10 14 1 49.54 142.57 38.88 o -11 15 1 14.88 22.98 17.67 o -9 15 1 68.64 70.60 19.73 o -7 15 1 500.55 525.05 42.82 o -5 15 1 3108.24 3144.84 72.80 o -3 15 1 45.73 53.23 24.05 o -1 15 1 592.34 498.12 40.70 o 1 15 1 123.81 140.71 29.00 o 3 15 1 158.97 113.16 19.86 o 5 15 1 195.26 239.60 32.95 o 7 15 1 3.74 35.25 21.86 o 9 15 1 8.60 -27.39 27.39 o -8 16 1 0.79 18.82 16.21 o -6 16 1 464.93 481.77 34.27 o -4 16 1 400.61 476.26 95.40 o -2 16 1 112.77 132.73 26.96 o 0 16 1 203.52 155.11 31.37 o 2 16 1 337.59 392.36 40.23 o 4 16 1 294.50 230.80 34.98 o 6 16 1 14.49 10.18 21.02 o 8 16 1 82.76 103.32 28.51 o -7 17 1 19.36 47.23 23.77 o -5 17 1 317.85 325.25 39.99 o -3 17 1 213.34 238.06 36.07 o -1 17 1 15.32 25.18 19.89 o 1 17 1 27.01 7.77 31.73 o 3 17 1 0.48 -14.00 21.76 o 5 17 1 0.01 24.56 21.44 o -4 18 1 60.97 88.13 27.99 o -2 18 1 14.33 17.63 23.45 o 0 18 1 8.13 5.41 22.61 o 2 18 1 2.14 -13.72 19.48 o -18 0 2 1203.82 1267.34 103.42 o -16 0 2 599.58 521.23 68.28 o -14 0 2 2030.99 1923.52 102.35 o -12 0 2 2331.07 2089.06 56.89 o -10 0 2 43707.07 46476.71 483.12 o -8 0 2 7039.78 6155.66 94.00 o -6 0 2 133.11 166.97 14.55 o -4 0 2 544.45 680.70 20.39 o -2 0 2 204.06 74.56 6.80 o 0 0 2 9017.39 10051.29 106.65 o 2 0 2 6180.45 6290.33 117.58 o 4 0 2 6654.87 5777.39 123.99 o 6 0 2 3674.21 3256.74 82.51 o 8 0 2 1545.67 1544.72 78.70 o 10 0 2 195.41 285.27 52.51 o 12 0 2 16.06 54.51 45.16 o 14 0 2 4199.73 4182.29 171.16 o 16 0 2 1936.59 1939.16 127.07 o -19 1 2 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