#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217338.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_2217338_Fobs loop_ _publ_author_name 'Nenwa, Justin' 'Belombe, Michel M.' 'Fokwa, Boniface P. T.' 'Dronskowski, Richard' _publ_section_title ; Monoclinic polymorph of poly[[di-\m-aqua-triaquadi-\m-oxalato-barium(II)copper(II)] monohydrate] ; _journal_coeditor_code TK2219 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m116 _journal_page_last m117 _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 97.331 _cell_angle_gamma 90.000 _cell_length_a 15.7442 _cell_length_b 10.7565 _cell_length_c 15.3450 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file tk2219Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Bacuox in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 813.15 _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 0 441.84 532.80 27.42 o 4 0 0 127083.70 115821.95 1437.01 o 6 0 0 4582.59 4955.66 90.92 o 8 0 0 45446.83 45595.07 772.95 o 10 0 0 5598.88 6095.95 162.41 o 12 0 0 9688.81 9718.57 323.46 o 14 0 0 3715.21 3551.56 96.44 o 16 0 0 12915.58 13051.78 434.08 o 18 0 0 7537.16 7733.72 232.24 o 20 0 0 1855.64 1752.56 104.76 o 1 1 0 24.42 60.83 6.16 o 3 1 0 46302.45 49004.48 438.02 o 5 1 0 3948.06 4370.40 53.45 o 7 1 0 76410.22 77229.09 686.34 o 9 1 0 20495.81 20274.03 197.87 o 11 1 0 94111.97 93340.02 835.59 o 13 1 0 36425.38 37265.99 381.06 o 15 1 0 34347.28 34255.36 427.44 o 17 1 0 12757.33 12343.88 221.01 o 19 1 0 5415.80 5514.50 136.74 o 0 2 0 282878.81 175013.22 4095.55 o 2 2 0 2716.29 2816.64 43.55 o 4 2 0 124481.66 113164.10 1060.65 o 6 2 0 34686.13 35708.74 325.79 o 8 2 0 65932.53 67007.02 601.88 o 10 2 0 14262.28 14609.28 243.08 o 12 2 0 11748.07 12080.47 154.66 o 14 2 0 8527.25 8568.06 128.26 o 16 2 0 1763.24 1800.15 79.77 o 18 2 0 6588.58 6763.48 151.07 o 20 2 0 4634.57 4721.93 128.21 o 1 3 0 10837.98 11488.36 111.82 o 3 3 0 35373.04 36431.02 330.34 o 5 3 0 514.51 598.18 18.74 o 7 3 0 102933.95 102888.01 984.19 o 9 3 0 15081.24 15383.93 170.14 o 11 3 0 31460.89 31327.31 323.81 o 13 3 0 3113.61 3058.69 65.75 o 15 3 0 10321.37 10309.33 152.16 o 17 3 0 9684.00 9404.37 212.06 o 19 3 0 2234.28 2143.36 79.38 o 0 4 0 66812.30 66899.73 844.25 o 2 4 0 7129.68 7640.19 82.24 o 4 4 0 33880.92 35684.63 327.89 o 6 4 0 15731.35 16229.62 188.59 o 8 4 0 4123.52 4165.83 62.04 o 10 4 0 25326.73 23772.71 781.83 o 12 4 0 593.22 636.64 30.89 o 14 4 0 14532.07 14229.56 212.99 o 16 4 0 534.93 629.80 37.45 o 18 4 0 11365.92 11112.86 211.35 o 20 4 0 628.64 518.91 92.16 o 1 5 0 13770.24 13964.70 160.68 o 3 5 0 52478.57 51633.86 469.38 o 5 5 0 16686.76 16782.89 181.14 o 7 5 0 8358.17 8887.96 107.93 o 9 5 0 4846.12 4624.85 88.26 o 11 5 0 6217.49 6084.96 111.67 o 13 5 0 529.60 527.68 30.83 o 15 5 0 4609.83 4434.26 90.48 o 17 5 0 611.23 696.16 37.16 o 19 5 0 450.04 440.48 42.22 o 0 6 0 43.42 36.56 12.71 o 2 6 0 1721.13 1710.49 42.39 o 4 6 0 10861.22 11127.48 121.39 o 6 6 0 16816.06 16683.05 423.27 o 8 6 0 281.53 261.43 20.84 o 10 6 0 26465.65 26568.16 312.08 o 12 6 0 429.21 474.73 29.46 o 14 6 0 11667.25 11454.46 169.72 o 16 6 0 186.34 263.26 28.03 o 18 6 0 4392.09 4456.37 112.98 o 1 7 0 12153.19 12136.52 132.05 o 3 7 0 11545.55 11655.63 137.92 o 5 7 0 8328.47 8543.51 115.68 o 7 7 0 2771.18 2720.40 57.67 o 9 7 0 1903.28 1842.14 49.70 o 11 7 0 2650.62 2585.93 63.37 o 13 7 0 3613.55 3436.39 92.47 o 15 7 0 54.52 114.48 18.50 o 17 7 0 8.34 46.59 18.40 o 0 8 0 73468.43 73461.51 946.77 o 2 8 0 3.51 75.24 28.44 o 4 8 0 8766.75 8636.23 105.18 o 6 8 0 1245.81 1312.66 32.43 o 8 8 0 762.11 760.73 33.44 o 10 8 0 2954.14 2942.35 67.27 o 12 8 0 1.92 37.42 15.16 o 14 8 0 3403.88 3436.23 80.45 o 16 8 0 171.48 209.19 24.80 o 1 9 0 109.27 178.57 31.34 o 3 9 0 310.67 372.19 26.96 o 5 9 0 1656.52 1637.55 47.48 o 7 9 0 68.37 146.78 38.88 o 9 9 0 241.94 303.76 35.74 o 11 9 0 11429.46 11332.45 214.56 o 13 9 0 3721.24 3656.24 108.01 o 15 9 0 1353.04 1407.33 69.39 o 0 10 0 6956.48 7147.55 168.33 o 2 10 0 196.79 343.35 27.41 o 4 10 0 5418.39 5315.32 98.28 o 6 10 0 5309.09 5287.54 126.99 o 8 10 0 3219.76 3324.41 99.22 o 10 10 0 2875.56 2729.79 92.12 o 12 10 0 386.84 457.59 43.76 o 14 10 0 1905.74 1833.62 78.49 o 1 11 0 4044.38 4128.96 87.53 o 3 11 0 9183.60 8703.90 161.89 o 5 11 0 1814.30 1796.74 72.09 o 7 11 0 15703.17 15423.76 271.68 o 9 11 0 572.08 585.15 47.64 o 11 11 0 4592.00 4562.54 127.97 o 13 11 0 47.16 102.22 28.26 o 0 12 0 5211.89 5138.71 146.75 o 2 12 0 216.79 215.08 24.71 o 4 12 0 5497.65 5417.06 135.70 o 6 12 0 8137.85 8166.45 178.94 o 8 12 0 725.54 808.66 55.48 o 10 12 0 11630.95 11973.61 240.07 o 1 13 0 12271.62 12555.88 193.04 o 3 13 0 13339.49 13319.66 248.88 o 5 13 0 6105.65 6208.13 154.15 o 7 13 0 8298.47 8319.69 243.04 o 0 14 0 3275.04 3083.67 116.21 o 2 14 0 1085.35 1220.24 67.12 o 4 14 0 1918.77 1839.74 79.58 o -19 1 1 49.68 65.72 25.03 o -17 1 1 6075.05 5837.84 133.89 o -15 1 1 981.71 993.37 49.67 o -13 1 1 2408.03 2303.98 52.76 o -11 1 1 7.48 79.51 21.72 o -9 1 1 11.03 36.97 7.60 o -7 1 1 13.07 23.28 22.26 o -5 1 1 111.62 138.12 22.06 o -3 1 1 3.38 64.30 74.20 o -1 1 1 29079.48 29320.54 236.84 o 1 1 1 1846.03 2075.50 38.99 o 3 1 1 10981.74 11610.76 150.06 o 5 1 1 9301.78 9303.15 106.81 o 7 1 1 7441.11 7121.25 118.48 o 9 1 1 488.47 461.03 25.52 o 11 1 1 19193.13 19282.09 208.96 o 13 1 1 2321.22 2353.27 51.69 o 15 1 1 2802.07 2658.24 68.66 o 17 1 1 19.74 34.10 19.11 o 19 1 1 342.54 363.26 36.54 o -20 2 1 25.70 98.98 28.60 o -18 2 1 699.09 770.70 49.95 o -16 2 1 587.32 605.89 42.57 o -14 2 1 11601.00 11072.46 340.12 o -12 2 1 1694.83 1497.50 42.05 o -10 2 1 31593.21 31917.55 302.47 o -8 2 1 36464.26 38232.27 358.07 o -6 2 1 28569.25 28020.45 280.09 o -4 2 1 545.57 602.82 24.30 o -2 2 1 81059.51 78104.54 689.39 o 0 2 1 2460.82 2822.85 39.54 o 2 2 1 13551.12 13695.46 129.87 o 4 2 1 8693.88 9151.19 99.03 o 6 2 1 1279.87 1410.19 29.33 o 8 2 1 1050.80 1089.82 26.54 o 10 2 1 4873.99 4639.23 147.79 o 12 2 1 10.31 31.80 15.47 o 14 2 1 6230.88 6300.33 103.70 o 16 2 1 1289.20 1253.23 48.80 o 18 2 1 3362.85 3293.25 97.16 o 20 2 1 946.66 1006.18 84.38 o -19 3 1 162.53 200.61 29.22 o -17 3 1 14116.12 14023.41 244.16 o -15 3 1 433.86 459.98 28.99 o -13 3 1 2619.98 2383.83 62.92 o -11 3 1 142.78 174.76 18.75 o -9 3 1 23590.43 25424.41 244.56 o -7 3 1 988.78 986.27 27.73 o -5 3 1 456.40 431.47 14.88 o -3 3 1 8.72 29.11 8.05 o -1 3 1 59941.18 54148.89 483.24 o 1 3 1 6516.73 7028.31 78.71 o 3 3 1 192611.75 159755.14 1398.03 o 5 3 1 8650.69 8430.91 96.77 o 7 3 1 150006.31 148194.94 1497.06 o 9 3 1 8858.12 9262.93 122.26 o 11 3 1 48452.89 47852.01 476.68 o 13 3 1 2257.56 2237.92 55.44 o 15 3 1 15606.89 15148.60 202.80 o 17 3 1 1.36 30.20 14.53 o 19 3 1 134.21 217.02 30.79 o -20 4 1 708.46 695.45 52.83 o -18 4 1 8723.84 8527.58 176.85 o -16 4 1 385.23 374.00 28.73 o -14 4 1 16947.93 17113.25 246.44 o -12 4 1 1728.24 1606.48 46.03 o -10 4 1 63143.27 60841.89 1007.61 o -8 4 1 42424.62 43162.06 442.14 o -6 4 1 113306.97 110526.28 1056.50 o -4 4 1 63037.38 63594.32 570.13 o -2 4 1 10096.63 13149.77 141.09 o 0 4 1 54720.07 55980.16 572.80 o 2 4 1 77180.95 75426.21 714.48 o 4 4 1 45778.93 48901.71 442.95 o 6 4 1 8684.85 8573.58 94.03 o 8 4 1 2419.23 2619.20 49.04 o 10 4 1 6038.27 5906.49 83.28 o 12 4 1 24.67 65.09 15.69 o 14 4 1 11622.02 11719.03 184.10 o 16 4 1 1408.82 1353.81 54.46 o 18 4 1 20901.41 20080.78 325.66 o -19 5 1 191.64 241.59 32.34 o -17 5 1 16724.69 16308.05 227.24 o -15 5 1 1684.53 1589.69 51.33 o -13 5 1 9664.18 9623.67 144.52 o -11 5 1 2918.57 2934.10 67.49 o -9 5 1 18822.00 18573.25 249.51 o -7 5 1 9824.10 9690.53 107.79 o -5 5 1 476.97 426.47 15.81 o -3 5 1 15367.93 15249.21 165.39 o -1 5 1 20407.93 20797.30 200.39 o 1 5 1 40657.90 41234.66 402.44 o 3 5 1 136519.38 126403.41 1243.37 o 5 5 1 15755.99 16938.73 169.97 o 7 5 1 103228.20 102718.84 916.50 o 9 5 1 1127.18 1131.98 30.73 o 11 5 1 61318.93 60885.22 652.98 o 13 5 1 1.87 48.66 21.38 o 15 5 1 24109.06 23700.46 296.40 o 17 5 1 1374.25 1373.32 54.18 o 19 5 1 383.16 478.68 43.66 o -18 6 1 6784.95 6572.52 191.15 o -16 6 1 714.94 768.21 38.91 o -14 6 1 22441.23 22080.52 279.71 o -12 6 1 1605.04 1640.44 49.62 o -10 6 1 36309.62 35750.37 404.20 o -8 6 1 21801.90 21880.65 259.38 o -6 6 1 69537.95 65421.15 1920.22 o -4 6 1 41976.68 42876.00 428.90 o -2 6 1 27695.10 26799.19 257.35 o 0 6 1 45091.20 44800.04 413.22 o 2 6 1 6018.86 6099.85 75.09 o 4 6 1 31248.13 32409.87 330.80 o 6 6 1 6145.13 6147.68 99.96 o 8 6 1 22578.61 22791.78 269.54 o 10 6 1 26002.07 24678.19 502.07 o 12 6 1 4428.51 4177.02 83.01 o 14 6 1 11967.67 11555.04 170.68 o 16 6 1 109.59 178.44 21.94 o 18 6 1 14169.42 14085.48 230.37 o -17 7 1 9477.51 9508.74 159.13 o -15 7 1 1097.36 1285.25 69.85 o -13 7 1 13147.13 12642.66 182.60 o -11 7 1 49516.04 49092.07 545.20 o -9 7 1 4042.01 3965.09 76.82 o -7 7 1 41619.68 42304.29 464.50 o -5 7 1 1898.63 1829.11 40.02 o -3 7 1 62466.92 60344.80 1015.15 o -1 7 1 4989.02 4935.81 70.96 o 1 7 1 50373.16 51066.49 471.44 o 3 7 1 26561.60 26310.46 625.06 o 5 7 1 1541.46 1619.56 34.41 o 7 7 1 33443.47 33746.54 413.06 o 9 7 1 807.42 869.85 34.97 o 11 7 1 39668.50 39086.52 444.26 o 13 7 1 1194.87 1168.35 45.02 o 15 7 1 11974.42 12000.82 181.00 o 17 7 1 5264.63 5152.71 107.37 o -16 8 1 6473.38 6279.77 135.41 o -14 8 1 15564.92 15522.02 243.20 o -12 8 1 1475.75 1529.55 49.36 o -10 8 1 5709.23 5617.25 100.52 o -8 8 1 9166.72 8936.32 149.26 o -6 8 1 11547.20 11751.88 135.20 o -4 8 1 26417.05 26677.74 265.60 o -2 8 1 873.86 924.20 40.04 o 0 8 1 117656.52 107957.25 2907.47 o 2 8 1 1610.45 1557.07 39.19 o 4 8 1 66575.44 66679.29 656.06 o 6 8 1 79.23 160.65 17.47 o 8 8 1 23532.15 23535.09 311.80 o 10 8 1 19665.53 19931.17 285.55 o 12 8 1 10250.55 9961.24 169.14 o 14 8 1 12288.33 12251.23 202.16 o 16 8 1 1071.28 1178.70 53.52 o -15 9 1 7157.77 7033.31 164.94 o -13 9 1 3158.12 3114.30 98.35 o -11 9 1 39847.59 39798.54 626.40 o -9 9 1 7758.25 7467.98 157.85 o -7 9 1 42885.21 43629.54 600.94 o -5 9 1 1040.72 1054.70 38.63 o -3 9 1 65757.54 66029.20 764.45 o -1 9 1 3.88 50.93 16.24 o 1 9 1 42816.83 42035.95 468.91 o 3 9 1 1143.31 1252.59 42.28 o 5 9 1 11247.59 11250.00 159.18 o 7 9 1 15322.77 14692.89 247.20 o 9 9 1 301.73 287.35 35.67 o 11 9 1 6597.04 6491.69 148.18 o 13 9 1 9642.96 9491.72 195.08 o 15 9 1 4342.81 4315.61 122.10 o -14 10 1 5726.29 5779.62 148.68 o -12 10 1 899.21 1046.90 60.29 o -10 10 1 4214.34 4157.68 116.31 o -8 10 1 692.24 644.65 47.47 o -6 10 1 6677.06 6392.87 142.82 o -4 10 1 13680.35 13621.71 188.71 o -2 10 1 778.51 951.90 40.50 o 0 10 1 33537.15 33274.06 387.56 o 2 10 1 6339.55 6110.66 107.52 o 4 10 1 35261.88 35323.04 409.88 o 6 10 1 5727.03 5831.56 135.05 o 8 10 1 30625.87 30745.67 455.97 o 10 10 1 8480.78 8246.10 176.91 o 12 10 1 14158.21 14075.48 258.77 o 14 10 1 5889.58 5801.53 148.71 o -13 11 1 2514.22 2659.49 98.05 o -11 11 1 19227.20 19595.80 334.79 o -9 11 1 1378.47 1296.57 66.28 o -7 11 1 36006.84 36023.82 525.73 o -5 11 1 961.42 969.30 55.88 o -3 11 1 25977.37 26334.21 324.46 o -1 11 1 143.37 254.59 25.61 o 1 11 1 12071.38 11749.52 173.86 o 3 11 1 1.35 27.41 15.01 o 5 11 1 2716.71 2493.19 84.84 o 7 11 1 1384.94 1347.22 65.80 o 9 11 1 1105.33 1157.32 63.47 o 11 11 1 4031.07 4004.15 137.79 o 13 11 1 2282.84 2259.61 90.11 o -10 12 1 140.88 175.52 32.49 o -8 12 1 53.72 68.32 22.77 o -6 12 1 345.70 425.92 42.10 o -4 12 1 3330.22 3407.04 102.93 o -2 12 1 848.46 896.82 41.91 o 0 12 1 13232.02 12897.51 191.79 o 2 12 1 869.03 985.07 44.40 o 4 12 1 13623.93 13216.71 243.00 o 6 12 1 1804.12 1851.66 76.33 o 8 12 1 12629.33 12714.36 244.40 o 10 12 1 4169.70 4267.87 127.32 o -7 13 1 2581.59 2584.44 96.51 o -5 13 1 52.53 88.45 24.30 o -3 13 1 3211.39 2925.99 96.72 o -1 13 1 131.34 194.46 22.94 o 1 13 1 3058.17 3082.11 79.41 o 3 13 1 1267.92 1358.10 66.53 o 5 13 1 197.16 253.81 35.10 o 7 13 1 476.15 530.59 49.87 o -4 14 1 563.22 632.00 52.77 o -2 14 1 133.38 205.81 31.09 o 0 14 1 19.36 63.28 17.31 o 2 14 1 2.93 34.71 20.44 o 4 14 1 1860.58 1887.36 80.96 o -20 0 2 10134.54 9990.07 290.44 o -18 0 2 25984.80 26163.28 565.24 o -16 0 2 16665.51 16320.53 376.18 o -14 0 2 48460.94 48080.27 904.97 o -12 0 2 10926.73 10907.87 241.49 o -10 0 2 57523.68 59594.13 765.55 o -8 0 2 1026.97 1421.50 38.13 o -6 0 2 99740.03 98268.66 1224.97 o -4 0 2 121.48 81.73 8.93 o -2 0 2 23881.97 26574.02 395.17 o 0 0 2 15898.01 17591.35 266.21 o 2 0 2 10203.40 11208.46 149.36 o 4 0 2 98656.98 92661.07 2206.48 o 6 0 2 836.94 1495.85 34.82 o 8 0 2 42391.88 44819.34 578.03 o 10 0 2 74491.17 72598.13 2350.26 o 12 0 2 32603.86 33595.59 526.22 o 14 0 2 65438.66 64838.07 1349.97 o 16 0 2 9276.04 9246.34 260.87 o 18 0 2 39820.70 40236.11 859.41 o 20 0 2 288.33 328.17 70.42 o -19 1 2 1879.48 1988.69 76.92 o -17 1 2 11202.45 11117.64 205.58 o -15 1 2 134.74 245.47 32.47 o -13 1 2 11193.07 11105.22 150.13 o -11 1 2 46331.99 47443.86 466.80 o -9 1 2 2671.01 2871.34 53.26 o -7 1 2 140070.42 135299.19 1267.30 o -5 1 2 39121.17 43383.11 391.50 o -3 1 2 324807.00 237456.09 4300.64 o -1 1 2 37443.33 38845.51 370.26 o 1 1 2 174966.17 131472.28 1846.28 o 3 1 2 42619.57 44152.85 372.38 o 5 1 2 152874.42 134880.84 1183.33 o 7 1 2 52421.30 55650.89 540.24 o 9 1 2 11981.04 12066.60 126.58 o 11 1 2 15526.26 16231.06 194.02 o 13 1 2 117.88 132.62 17.60 o 15 1 2 5950.62 5659.94 108.86 o 17 1 2 128.98 156.32 25.57 o 19 1 2 3786.24 3857.28 109.19 o -20 2 2 8170.86 8279.84 181.24 o -18 2 2 11481.40 11531.56 259.82 o -16 2 2 5034.66 4825.04 115.76 o -14 2 2 34403.35 34660.95 393.75 o -12 2 2 4493.76 4456.66 78.89 o -10 2 2 78204.98 79648.68 772.68 o -8 2 2 1456.37 1398.00 30.33 o -6 2 2 121476.65 120712.09 1131.25 o -4 2 2 6759.39 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