#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207473.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_2207473_Fobs loop_ _publ_author_name 'Zhang, Xian-Fa' 'Gao, Shan' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; A two-dimensional brick-wall layer barium(II) coordination polymer: poly[[tetraaquabarium(II)-di-\m-1H-imidazole-4,5-dicarboxylato] dihydrate] ; _journal_coeditor_code CF6471 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2488 _journal_page_last m2490 _journal_volume 61 _journal_year 2005 _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 95.223 _cell_angle_gamma 90.000 _cell_length_a 17.9618 _cell_length_b 6.7649 _cell_length_c 14.8925 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file cf6471Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.36 _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 4 0 0 33136.80 31848.58 385.55 o 6 0 0 38094.14 37950.61 493.59 o 8 0 0 10608.55 10192.87 128.29 o 10 0 0 46369.00 48594.93 685.07 o 12 0 0 21457.33 20683.36 281.12 o 14 0 0 21623.83 20934.91 280.12 o 16 0 0 382.99 298.64 36.17 o 18 0 0 14396.39 14001.99 202.29 o 20 0 0 12072.53 12215.76 211.88 o 22 0 0 3348.84 3409.46 85.79 o 1 1 0 35150.71 34066.42 367.65 o 3 1 0 16348.55 16742.71 137.42 o 5 1 0 53801.81 52897.19 517.22 o 7 1 0 13733.02 13220.97 107.12 o 9 1 0 16308.50 16140.20 136.52 o 11 1 0 16142.86 16534.49 146.16 o 13 1 0 2997.15 2769.61 37.42 o 15 1 0 12993.73 13053.69 139.30 o 17 1 0 8941.82 9111.87 108.32 o 19 1 0 11634.83 11400.40 123.32 o 21 1 0 3926.33 3962.40 73.16 o 23 1 0 3992.65 4103.14 76.24 o 0 2 0 56447.13 55603.82 878.79 o 2 2 0 15212.97 15208.16 109.72 o 4 2 0 24294.36 24350.32 205.86 o 6 2 0 27119.74 27173.91 241.78 o 8 2 0 18750.43 18472.26 161.81 o 10 2 0 21485.99 21474.07 201.71 o 12 2 0 13165.52 12834.41 117.93 o 14 2 0 11730.50 11561.11 112.86 o 16 2 0 7200.51 7185.43 84.22 o 18 2 0 9515.14 9283.00 115.05 o 20 2 0 5890.93 6071.16 90.84 o 22 2 0 3115.49 3209.44 68.39 o 1 3 0 50079.96 51240.09 412.04 o 3 3 0 15223.26 15127.81 112.94 o 5 3 0 11596.74 11428.51 81.35 o 7 3 0 21554.43 21464.19 188.21 o 9 3 0 27750.61 27864.89 260.11 o 11 3 0 21161.11 20643.10 205.02 o 13 3 0 23602.11 23636.29 252.32 o 15 3 0 4390.93 4466.19 62.71 o 17 3 0 5299.42 5257.50 69.91 o 19 3 0 5452.37 5539.13 77.93 o 21 3 0 4697.63 4645.43 71.47 o 0 4 0 14748.21 16068.56 156.93 o 2 4 0 30281.17 30868.63 234.21 o 4 4 0 12408.91 12387.17 100.12 o 6 4 0 8089.48 7701.00 67.15 o 8 4 0 17503.49 17891.10 132.81 o 10 4 0 7114.65 6939.51 73.47 o 12 4 0 8264.10 8145.81 82.03 o 14 4 0 2680.47 2601.20 50.08 o 16 4 0 19218.97 19062.14 198.51 o 18 4 0 2474.40 2622.19 48.06 o 20 4 0 1993.58 2032.71 46.85 o 1 5 0 9511.96 9340.24 81.68 o 3 5 0 16516.91 16699.44 140.63 o 5 5 0 7129.98 7015.15 68.41 o 7 5 0 12509.08 12409.25 107.50 o 9 5 0 9422.39 9428.06 83.23 o 11 5 0 4500.08 4433.00 51.42 o 13 5 0 9561.29 9718.23 83.70 o 15 5 0 3981.11 4158.95 90.24 o 17 5 0 4571.88 4487.93 64.64 o 19 5 0 1574.96 1692.60 49.32 o 0 6 0 3479.77 3535.03 46.37 o 2 6 0 15003.27 14860.44 128.27 o 4 6 0 7397.67 7482.18 67.62 o 6 6 0 4749.52 4800.11 50.49 o 8 6 0 7895.21 7884.32 75.80 o 10 6 0 3923.00 3891.43 55.11 o 12 6 0 4655.78 4535.04 66.80 o 14 6 0 2544.98 2540.74 46.06 o 16 6 0 3808.38 3944.61 63.94 o 1 7 0 1620.04 1737.99 30.31 o 3 7 0 7454.92 7307.81 70.15 o 5 7 0 3310.63 3211.88 42.86 o 7 7 0 3182.22 3223.63 50.77 o 9 7 0 2058.06 2124.34 35.42 o 11 7 0 1881.90 1913.79 43.07 o 13 7 0 765.71 765.49 30.39 o 0 8 0 7742.40 7603.03 293.47 o 2 8 0 1149.85 1241.78 27.37 o 4 8 0 3534.54 3464.12 50.45 o 6 8 0 3274.72 3225.88 40.84 o 8 8 0 1883.44 1892.35 32.26 o -23 1 1 9.88 -11.56 30.03 o -21 1 1 197.48 213.48 29.00 o -19 1 1 419.81 444.92 42.28 o -17 1 1 1258.61 1346.04 36.50 o -15 1 1 1807.28 1848.89 59.44 o -13 1 1 113.49 135.58 19.45 o -11 1 1 2178.32 2405.58 34.42 o -9 1 1 34.34 37.41 9.98 o -7 1 1 2.49 16.52 10.11 o -5 1 1 10198.61 10557.60 87.45 o -3 1 1 718.53 763.05 13.72 o -1 1 1 2101.82 2266.53 25.99 o 1 1 1 447.49 457.20 9.33 o 3 1 1 2121.96 2137.40 27.44 o 5 1 1 4240.73 4353.49 37.10 o 7 1 1 8018.61 8552.41 69.03 o 9 1 1 1332.93 1186.02 22.79 o 11 1 1 230.83 349.21 33.87 o 13 1 1 985.79 1019.43 29.52 o 15 1 1 322.46 392.62 31.41 o 17 1 1 17.31 18.29 15.71 o 19 1 1 0.25 6.08 18.60 o 21 1 1 14.69 17.40 19.23 o -22 2 1 1.65 -23.63 23.80 o -20 2 1 695.03 883.52 37.10 o -18 2 1 1729.63 1677.94 43.35 o -16 2 1 3495.31 3318.14 56.84 o -14 2 1 1966.14 1916.73 43.23 o -12 2 1 16.45 30.00 12.71 o -10 2 1 193.48 277.95 17.77 o -8 2 1 1215.04 1129.07 24.59 o -6 2 1 4377.16 4647.83 48.70 o -4 2 1 21509.61 22844.20 192.05 o -2 2 1 73409.42 67341.46 2128.55 o 0 2 1 92403.17 87719.60 1636.76 o 2 2 1 8661.48 9361.66 73.13 o 4 2 1 110.46 118.80 7.80 o 6 2 1 5624.50 5634.69 48.89 o 8 2 1 7754.03 8432.01 73.59 o 10 2 1 4712.61 4963.59 54.78 o 12 2 1 4458.16 4237.42 54.29 o 14 2 1 2812.27 2719.27 50.49 o 16 2 1 4547.26 4408.26 59.02 o 18 2 1 359.83 360.06 24.21 o 20 2 1 377.40 492.49 51.64 o 22 2 1 81.30 69.02 30.40 o -21 3 1 65.33 81.05 27.53 o -19 3 1 910.52 887.53 43.95 o -17 3 1 910.55 1044.30 40.26 o -15 3 1 733.57 807.22 29.66 o -13 3 1 3.81 14.50 13.56 o -11 3 1 3637.44 3758.49 48.06 o -9 3 1 394.52 423.84 25.64 o -7 3 1 28.19 42.08 15.27 o -5 3 1 5065.57 5323.10 39.65 o -3 3 1 22.33 14.09 6.55 o -1 3 1 327.97 283.40 11.34 o 1 3 1 9078.42 9470.57 71.43 o 3 3 1 189.07 196.61 8.98 o 5 3 1 955.54 878.44 14.01 o 7 3 1 2299.02 2209.72 25.31 o 9 3 1 1014.16 932.21 21.88 o 11 3 1 2352.75 2462.63 39.20 o 13 3 1 23.87 53.06 14.13 o 15 3 1 161.40 155.65 17.96 o 17 3 1 82.81 63.41 17.75 o 19 3 1 418.69 456.74 36.52 o 21 3 1 179.22 251.88 53.19 o -20 4 1 75.27 84.65 24.82 o -18 4 1 1205.04 1263.02 41.54 o -16 4 1 136.19 139.72 25.96 o -14 4 1 247.64 240.36 24.81 o -12 4 1 93.79 75.85 19.91 o -10 4 1 1356.74 1414.32 45.54 o -8 4 1 2305.37 2160.27 30.52 o -6 4 1 3382.45 3369.71 52.45 o -4 4 1 2305.55 2418.00 27.33 o -2 4 1 186.11 250.42 11.80 o 0 4 1 5882.54 6131.92 44.09 o 2 4 1 844.96 838.45 22.04 o 4 4 1 746.84 680.53 35.87 o 6 4 1 1845.87 1841.19 25.32 o 8 4 1 72.88 111.32 13.13 o 10 4 1 387.70 431.43 21.68 o 12 4 1 363.33 389.67 19.82 o 14 4 1 581.96 598.32 27.93 o 16 4 1 43.04 62.75 19.83 o 18 4 1 533.26 552.08 30.58 o 20 4 1 390.60 382.45 46.10 o -19 5 1 262.08 239.67 32.02 o -17 5 1 38.57 27.82 18.61 o -15 5 1 168.47 182.67 21.99 o -13 5 1 678.56 713.16 21.87 o -11 5 1 15.27 19.00 13.64 o -9 5 1 1576.56 1548.37 34.15 o -7 5 1 1020.94 1007.00 25.79 o -5 5 1 28.26 12.69 9.56 o -3 5 1 21.00 39.59 11.41 o -1 5 1 2278.59 2331.74 26.79 o 1 5 1 4356.18 4312.94 39.66 o 3 5 1 32.11 46.25 9.86 o 5 5 1 105.01 119.05 13.84 o 7 5 1 125.83 158.52 15.43 o 9 5 1 109.76 139.54 27.00 o 11 5 1 1227.25 1163.70 22.80 o 13 5 1 2252.30 2166.24 32.63 o 15 5 1 17.38 20.40 17.88 o 17 5 1 100.25 71.12 20.33 o -16 6 1 2274.04 2204.05 46.54 o -14 6 1 37.65 48.63 16.35 o -12 6 1 1040.91 1049.48 28.13 o -10 6 1 1285.37 1210.59 37.28 o -8 6 1 913.68 961.91 43.00 o -6 6 1 1596.91 1619.94 24.18 o -4 6 1 2216.98 2213.60 31.45 o -2 6 1 6250.67 6188.08 58.42 o 0 6 1 405.80 452.25 16.82 o 2 6 1 6084.10 5969.69 58.35 o 4 6 1 516.75 487.43 19.05 o 6 6 1 27.85 21.40 11.15 o 8 6 1 2156.45 2135.75 33.69 o 10 6 1 359.88 411.29 42.90 o 12 6 1 498.99 537.95 24.00 o 14 6 1 3.36 12.68 15.01 o 16 6 1 2114.33 2114.76 43.79 o -13 7 1 831.03 750.87 35.55 o -11 7 1 3.70 12.82 16.57 o -9 7 1 998.33 1068.53 23.37 o -7 7 1 1181.06 1161.39 31.71 o -5 7 1 206.28 210.62 25.77 o -3 7 1 1102.14 967.20 45.56 o -1 7 1 535.55 556.24 19.60 o 1 7 1 315.26 319.63 14.78 o 3 7 1 1188.02 1186.57 28.87 o 5 7 1 942.14 966.27 29.11 o 7 7 1 374.62 362.58 28.72 o 9 7 1 707.39 684.27 23.21 o 11 7 1 188.93 199.29 37.33 o 13 7 1 807.40 841.37 68.75 o -8 8 1 516.40 475.47 30.18 o -6 8 1 78.66 88.88 16.07 o -4 8 1 75.06 62.18 20.09 o -2 8 1 1513.66 1375.64 30.23 o 0 8 1 35.78 31.53 16.46 o 2 8 1 1079.52 950.80 24.59 o 4 8 1 445.72 419.25 19.68 o 6 8 1 147.43 110.15 18.34 o 8 8 1 1129.62 1145.33 45.89 o -22 0 2 5552.02 5464.28 231.04 o -20 0 2 6804.32 7030.93 123.41 o -18 0 2 9838.40 9590.85 166.44 o -16 0 2 7707.55 7877.86 134.25 o -14 0 2 24059.89 23165.24 313.00 o -12 0 2 16738.18 16337.45 329.12 o -10 0 2 22945.85 22293.32 278.88 o -8 0 2 126282.10 121317.26 2101.39 o -6 0 2 62154.92 60564.23 869.66 o -4 0 2 37656.01 36816.45 463.02 o -2 0 2 7790.78 8065.96 64.53 o 2 0 2 11092.23 11165.12 107.88 o 4 0 2 28375.71 29222.26 363.61 o 6 0 2 44276.55 41549.72 547.53 o 8 0 2 137.86 97.20 17.67 o 10 0 2 18730.54 19135.48 247.53 o 12 0 2 32340.22 32445.94 439.72 o 14 0 2 19061.30 18497.15 246.30 o 16 0 2 3324.53 3277.36 96.17 o 18 0 2 8765.94 8579.36 151.14 o 20 0 2 5297.86 5134.25 96.84 o 22 0 2 2852.49 2695.54 182.66 o -23 1 2 2788.14 2815.04 59.55 o -21 1 2 2115.80 2270.95 64.31 o -19 1 2 6074.21 6016.15 81.89 o -17 1 2 11318.90 11116.42 127.87 o -15 1 2 9103.07 9077.08 92.38 o -13 1 2 5802.06 5518.93 58.29 o -11 1 2 28478.06 28198.24 261.55 o -9 1 2 11359.91 11145.02 97.21 o -7 1 2 38484.31 38692.71 364.01 o -5 1 2 49644.60 49775.71 486.23 o -3 1 2 17875.78 17638.37 126.68 o -1 1 2 12678.59 12870.41 83.50 o 1 1 2 45304.97 44063.63 734.94 o 3 1 2 42891.33 41681.32 453.14 o 5 1 2 5253.19 5184.19 41.90 o 7 1 2 38858.94 39767.21 370.93 o 9 1 2 14710.45 13630.43 117.73 o 11 1 2 25187.53 25075.36 233.97 o 13 1 2 23003.93 22203.27 213.78 o 15 1 2 14358.61 14062.91 135.00 o 17 1 2 8481.58 8652.65 110.64 o 19 1 2 6331.99 6249.51 76.11 o 21 1 2 7790.88 7891.70 120.00 o -22 2 2 3464.54 3510.20 63.10 o -20 2 2 4685.09 4753.90 72.41 o -18 2 2 8921.19 8884.74 105.22 o -16 2 2 10725.63 10677.71 109.82 o -14 2 2 8853.10 8698.07 87.83 o -12 2 2 8285.81 8131.21 86.96 o -10 2 2 11863.09 11658.00 106.88 o -8 2 2 24287.19 24016.38 211.80 o -6 2 2 31759.63 31407.44 282.09 o -4 2 2 28604.14 28275.29 226.84 o -2 2 2 16236.76 16448.86 110.39 o 0 2 2 27940.12 28920.48 265.06 o 2 2 2 44391.26 43890.10 598.63 o 4 2 2 36628.85 37110.51 558.42 o 6 2 2 32763.31 33162.14 390.93 o 8 2 2 14841.90 14835.61 127.36 o 10 2 2 13323.07 13287.89 119.76 o 12 2 2 15416.58 15294.65 144.48 o 14 2 2 11969.71 11718.33 118.42 o 16 2 2 8343.93 8344.86 92.80 o 18 2 2 6189.92 6172.78 79.87 o 20 2 2 5203.78 5309.21 89.25 o 22 2 2 3420.95 3493.31 61.64 o -21 3 2 7202.94 7110.69 95.31 o -19 3 2 6109.34 6278.47 81.04 o -17 3 2 7137.12 7007.02 87.09 o -15 3 2 9215.44 9076.22 105.37 o -13 3 2 16362.21 16024.11 166.94 o -11 3 2 6986.79 6788.55 67.26 o -9 3 2 23242.05 23033.25 244.01 o -7 3 2 17903.94 18331.57 146.62 o -5 3 2 10528.70 10439.38 70.91 o -3 3 2 21565.04 22137.71 169.40 o -1 3 2 34171.29 35301.54 245.50 o 1 3 2 42099.20 42677.76 331.76 o 3 3 2 24732.85 25104.51 195.02 o 5 3 2 35725.47 36371.52 308.72 o 7 3 2 8811.03 8501.55 74.02 o 9 3 2 11980.58 12004.52 105.28 o 11 3 2 12923.55 12731.59 120.87 o 13 3 2 9032.65 8836.89 91.34 o 15 3 2 4063.66 4103.79 72.78 o 17 3 2 2790.81 2707.16 66.37 o 19 3 2 4242.06 4392.88 80.06 o 21 3 2 2932.82 3063.45 55.56 o -20 4 2 2966.15 3115.54 57.62 o -18 4 2 4409.10 4403.21 77.85 o -16 4 2 8599.95 8475.50 108.92 o -14 4 2 2530.74 2645.98 50.34 o -12 4 2 7993.88 7805.29 216.57 o -10 4 2 9409.03 9081.71 86.58 o -8 4 2 1423.86 1439.61 22.89 o -6 4 2 10204.68 10040.92 83.27 o -4 4 2 13202.97 13217.31 105.66 o -2 4 2 21663.53 22349.96 152.95 o 0 4 2 6675.32 6166.18 54.04 o 2 4 2 33303.82 34851.20 266.87 o 4 4 2 16142.36 16336.20 129.38 o 6 4 2 8834.18 8702.51 82.09 o 8 4 2 26952.27 27159.14 232.52 o 10 4 2 9804.93 9745.74 96.00 o 12 4 2 6125.89 6117.12 67.00 o 14 4 2 4339.79 4465.40 54.06 o 16 4 2 9777.18 9606.47 104.34 o 18 4 2 2814.18 2849.24 54.01 o 20 4 2 4185.93 4154.88 72.54 o -19 5 2 2821.08 3099.09 61.02 o -17 5 2 4232.61 4369.61 67.76 o -15 5 2 5509.32 5332.42 63.17 o -13 5 2 8958.42 8801.08 78.64 o -11 5 2 2513.76 2477.35 36.15 o -9 5 2 11199.51 11186.87 99.14 o -7 5 2 9025.87 9142.94 77.08 o -5 5 2 8026.61 7749.56 77.18 o -3 5 2 14053.87 14063.00 122.46 o -1 5 2 11268.33 11377.94 89.91 o 1 5 2 6631.66 6589.80 54.36 o 3 5 2 9354.26 9407.26 90.68 o 5 5 2 18375.84 18516.86 141.49 o 7 5 2 5616.43 5550.58 54.14 o 9 5 2 9023.32 9111.36 84.25 o 11 5 2 4399.53 4365.58 48.13 o 13 5 2 3690.58 3782.81 46.95 o 15 5 2 4552.46 4718.56 55.63 o 17 5 2 4732.92 4714.64 88.53 o -16 6 2 2439.19 2446.31 54.25 o -14 6 2 4511.41 4598.06 57.66 o -12 6 2 7542.17 7512.01 78.73 o -10 6 2 6519.04 6349.66 68.45 o -8 6 2 6111.06 5926.74 56.86 o -6 6 2 4998.74 4918.89 46.99 o -4 6 2 5444.95 5402.56 51.85 o -2 6 2 11981.54 12047.99 127.31 o 0 6 2 7246.16 7221.78 53.99 o 2 6 2 5525.33 5543.42 59.99 o 4 6 2 4506.79 4479.54 41.33 o 6 6 2 2782.40 2763.04 35.81 o 8 6 2 5863.12 5789.88 70.13 o 10 6 2 5637.18 5640.95 64.75 o 12 6 2 3999.63 4086.12 57.49 o 14 6 2 2752.06 2820.02 57.45 o 16 6 2 2853.04 2839.04 40.92 o -13 7 2 1458.81 1493.46 49.08 o -11 7 2 4029.73 3985.80 48.45 o -9 7 2 2283.17 2338.03 49.03 o -7 7 2 3058.70 3046.68 39.02 o -5 7 2 4392.19 4378.53 48.26 o -3 7 2 4672.65 4662.87 60.03 o -1 7 2 3485.46 3507.30 46.88 o 1 7 2 1801.74 1826.34 40.57 o 3 7 2 4744.48 4704.07 49.20 o 5 7 2 2542.95 2586.59 40.02 o 7 7 2 4355.03 4133.98 44.39 o 9 7 2 4598.19 4514.88 58.45 o 11 7 2 2742.35 2764.46 44.60 o 13 7 2 1812.06 1933.33 52.76 o -8 8 2 3519.54 3525.20 59.15 o -6 8 2 2313.00 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