#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181072 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215220.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_2215220_Fobs loop_ _publ_author_name 'Hong, Peng-Zhi' 'Song, Wen-Dong' 'Wu, Zao-He' _publ_section_title ; Poly[[tetra-\m~2~-aqua-diaqua-\m~6~-oxalato-barium(II)] 2,4,6-trinitrophenolate monohydrate] ; _journal_coeditor_code LX2010 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2296 _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 93.557 _cell_angle_gamma 90.000 _cell_length_a 15.1489 _cell_length_b 6.5736 _cell_length_c 15.3111 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.7571 _cod_data_source_file lx2010Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.86 _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 46275.26 41267.12 1196.38 o 3 0 0 65707.02 58783.22 1329.97 o 4 0 0 17774.25 18478.97 264.41 o 5 0 0 37404.53 35589.53 589.61 o 6 0 0 77305.45 72223.59 874.20 o 7 0 0 20259.17 20255.51 326.45 o 8 0 0 23105.04 23395.99 376.74 o 9 0 0 20162.26 19680.52 379.56 o 10 0 0 9235.59 9008.57 193.13 o 11 0 0 18742.80 17798.09 352.74 o 12 0 0 12064.61 11910.35 382.49 o 13 0 0 3142.22 2993.93 144.91 o 14 0 0 501.10 476.77 63.26 o 15 0 0 2201.20 2108.66 89.85 o 16 0 0 1433.96 1212.55 103.88 o 17 0 0 1540.63 1571.80 120.96 o 18 0 0 886.24 994.98 102.06 o 19 0 0 1089.79 1316.74 120.36 o 1 1 0 341.92 373.29 7.26 o 2 1 0 1117.60 1173.32 15.47 o 3 1 0 10.20 5.55 3.83 o 4 1 0 1274.32 1327.38 16.99 o 5 1 0 1751.95 1828.30 18.84 o 6 1 0 2835.24 2899.81 28.62 o 7 1 0 3505.67 3613.68 43.33 o 8 1 0 100.83 99.19 4.93 o 9 1 0 463.98 484.44 9.46 o 10 1 0 1092.85 1068.14 29.97 o 11 1 0 2334.42 2278.30 66.40 o 12 1 0 883.78 870.95 39.13 o 13 1 0 473.56 396.15 40.64 o 14 1 0 377.21 345.29 41.24 o 15 1 0 233.57 199.43 42.04 o 16 1 0 283.48 281.63 54.52 o 17 1 0 964.78 1023.41 93.68 o 18 1 0 614.73 530.73 105.85 o 19 1 0 573.24 606.38 62.88 o 0 2 0 28472.13 28271.44 351.21 o 1 2 0 1597.05 1753.45 21.05 o 2 2 0 2533.81 2522.94 27.72 o 3 2 0 32734.65 32316.04 266.06 o 4 2 0 4522.59 4760.90 44.96 o 5 2 0 7265.66 7317.96 71.01 o 6 2 0 14254.06 14502.20 133.53 o 7 2 0 80.35 87.87 6.35 o 8 2 0 1324.31 1413.55 21.08 o 9 2 0 864.03 945.57 27.06 o 10 2 0 239.15 225.39 17.52 o 11 2 0 452.46 486.10 26.89 o 12 2 0 782.50 790.81 46.25 o 13 2 0 326.44 308.46 38.48 o 14 2 0 482.05 494.15 53.36 o 15 2 0 775.75 680.64 54.82 o 16 2 0 136.95 87.93 61.59 o 17 2 0 83.31 70.84 29.95 o 18 2 0 2.89 10.16 26.66 o 19 2 0 8.80 42.40 51.94 o 1 3 0 889.40 869.04 16.50 o 2 3 0 1929.77 1964.49 27.77 o 3 3 0 1090.67 1019.58 18.94 o 4 3 0 631.22 608.69 13.98 o 5 3 0 56.19 51.48 6.74 o 6 3 0 2896.37 2883.52 37.59 o 7 3 0 9062.55 9232.29 95.36 o 8 3 0 444.37 463.95 16.26 o 9 3 0 2791.06 2784.98 47.79 o 10 3 0 1101.51 1124.33 31.09 o 11 3 0 2964.68 3177.99 80.38 o 12 3 0 3444.70 3359.41 115.91 o 13 3 0 3211.78 3090.40 117.46 o 14 3 0 3528.64 3324.28 167.85 o 15 3 0 1435.77 1276.82 101.56 o 16 3 0 1250.65 1228.92 104.89 o 17 3 0 1787.80 1848.08 130.46 o 18 3 0 1128.06 1127.87 111.66 o 0 4 0 10043.12 9922.85 138.01 o 1 4 0 1433.89 1372.31 23.91 o 2 4 0 1949.42 2041.36 40.55 o 3 4 0 1953.93 1951.78 34.38 o 4 4 0 5614.80 5588.75 76.29 o 5 4 0 8257.43 8050.00 93.65 o 6 4 0 4499.63 4625.14 61.71 o 7 4 0 3220.86 3200.81 61.46 o 8 4 0 1659.49 1717.40 34.79 o 9 4 0 373.51 406.31 20.67 o 10 4 0 1663.67 1660.20 52.38 o 11 4 0 1394.45 1510.76 84.38 o 12 4 0 1654.02 1580.10 70.69 o 13 4 0 1053.76 1009.12 100.20 o 14 4 0 591.04 536.90 74.38 o 15 4 0 528.87 464.55 72.56 o 16 4 0 621.91 672.11 84.78 o 17 4 0 329.46 343.69 71.75 o 1 5 0 17.63 36.01 11.39 o 2 5 0 1.04 -9.25 9.25 o 3 5 0 0.17 -7.06 8.94 o 4 5 0 9.82 21.36 10.06 o 5 5 0 4.95 15.49 8.03 o 6 5 0 174.89 193.55 14.31 o 7 5 0 144.90 165.19 14.38 o 8 5 0 92.39 111.89 12.85 o 9 5 0 382.86 370.44 22.24 o 10 5 0 120.15 117.74 17.91 o 11 5 0 6.74 4.35 19.76 o 12 5 0 40.69 47.67 25.37 o 13 5 0 19.60 0.11 27.84 o 14 5 0 87.62 136.93 49.72 o 15 5 0 92.98 72.56 44.06 o 16 5 0 29.17 4.95 40.52 o 0 6 0 20429.16 19969.22 360.57 o 1 6 0 5275.53 5331.45 92.37 o 2 6 0 10752.04 10759.46 166.20 o 3 6 0 9374.56 9435.01 150.25 o 4 6 0 6846.64 6536.14 154.64 o 5 6 0 7085.96 6916.56 114.35 o 6 6 0 7052.44 7184.86 117.87 o 7 6 0 4690.78 4695.35 87.74 o 8 6 0 6160.92 6140.02 127.18 o 9 6 0 4060.08 4225.36 116.73 o 10 6 0 4555.22 4825.93 289.87 o 11 6 0 3831.13 4248.32 184.83 o 12 6 0 2101.96 2358.10 132.48 o 13 6 0 1776.40 1885.87 119.65 o 1 7 0 38.91 31.38 20.54 o 2 7 0 62.20 5.08 19.99 o 3 7 0 4.09 -4.78 26.48 o 4 7 0 16.18 6.53 14.97 o 5 7 0 133.89 145.30 23.65 o 6 7 0 273.45 292.24 29.77 o 7 7 0 1049.29 1053.69 49.11 o 8 7 0 420.08 467.27 35.96 o 9 7 0 552.16 567.98 39.26 o 10 7 0 181.14 177.75 51.23 o 11 7 0 506.54 471.62 69.83 o 0 8 0 327.28 305.89 56.69 o 1 8 0 38.10 46.06 25.07 o 2 8 0 98.49 70.42 28.37 o 3 8 0 81.29 96.33 29.00 o 4 8 0 22.84 -17.38 17.38 o 5 8 0 26.02 1.42 17.62 o 6 8 0 93.14 93.74 24.62 o 7 8 0 22.49 54.09 21.91 o -19 1 1 1108.87 1221.06 66.42 o -18 1 1 2105.31 2269.40 121.52 o -17 1 1 2964.61 2990.10 171.49 o -16 1 1 1056.63 1080.12 68.14 o -15 1 1 2153.43 2158.88 90.44 o -14 1 1 6037.01 5627.05 129.05 o -13 1 1 3229.15 3119.02 122.63 o -12 1 1 5849.33 5593.98 202.16 o -11 1 1 7237.25 6955.26 133.21 o -10 1 1 4688.84 4507.93 77.54 o -9 1 1 4188.03 4223.86 42.94 o -8 1 1 3615.49 3510.76 37.96 o -7 1 1 21972.29 23033.76 202.13 o -6 1 1 9023.84 8604.80 91.03 o -5 1 1 5133.08 4841.60 54.47 o -4 1 1 2985.46 3056.46 39.75 o -3 1 1 2522.93 2678.86 42.80 o -2 1 1 16467.62 16721.00 180.30 o -1 1 1 1075.69 1076.76 20.29 o 0 1 1 6767.02 7387.05 78.41 o 1 1 1 8843.56 9425.17 105.03 o 2 1 1 3869.74 4131.95 40.07 o 3 1 1 188.78 210.16 5.62 o 4 1 1 2610.08 2561.43 23.18 o 5 1 1 6365.92 6552.95 54.87 o 6 1 1 56.52 126.53 12.59 o 7 1 1 749.84 718.67 11.75 o 8 1 1 1014.53 1099.33 20.04 o 9 1 1 44.37 63.07 8.11 o 10 1 1 601.53 587.60 25.77 o 11 1 1 209.11 219.06 29.27 o 12 1 1 342.94 291.05 26.65 o 13 1 1 14.27 8.66 15.00 o 14 1 1 134.62 95.42 44.41 o 15 1 1 18.18 59.07 27.34 o 16 1 1 219.95 199.94 40.59 o 17 1 1 392.49 396.37 99.89 o 18 1 1 32.74 10.84 32.83 o 19 1 1 170.50 190.21 91.10 o -19 2 1 33.09 -9.02 43.30 o -18 2 1 92.32 109.28 34.57 o -17 2 1 112.44 58.13 34.71 o -16 2 1 9.80 -4.59 22.65 o -15 2 1 117.88 104.47 59.72 o -14 2 1 71.04 50.40 22.97 o -13 2 1 85.96 83.65 25.54 o -12 2 1 1104.65 1083.88 59.48 o -11 2 1 796.63 835.95 37.31 o -10 2 1 335.00 351.73 19.64 o -9 2 1 78.57 62.94 7.92 o -8 2 1 3551.35 3732.46 45.80 o -7 2 1 2491.99 2628.61 36.86 o -6 2 1 12400.54 12853.44 117.72 o -5 2 1 6177.23 6283.15 59.66 o -4 2 1 5433.72 5689.27 57.46 o -3 2 1 23620.86 24015.39 222.77 o -2 2 1 3911.96 4125.63 45.65 o -1 2 1 2997.10 3029.98 31.30 o 0 2 1 99135.44 90410.42 1492.32 o 1 2 1 139.41 143.31 6.46 o 2 2 1 19250.75 19045.84 220.53 o 3 2 1 13967.98 14151.25 108.34 o 4 2 1 29265.84 29375.26 224.31 o 5 2 1 26313.31 26548.46 204.44 o 6 2 1 19409.01 19878.63 150.87 o 7 2 1 10986.10 11252.94 97.38 o 8 2 1 11701.09 11867.95 118.76 o 9 2 1 7791.26 7851.14 96.75 o 10 2 1 8072.54 7885.28 115.13 o 11 2 1 11886.39 11713.55 196.02 o 12 2 1 5751.14 5665.28 100.95 o 13 2 1 7492.51 7405.20 176.39 o 14 2 1 4413.87 4174.07 133.55 o 15 2 1 2832.57 2759.45 106.14 o 16 2 1 3105.58 2985.57 114.96 o 17 2 1 2457.62 2534.41 88.90 o 18 2 1 904.34 924.40 122.17 o 19 2 1 2048.05 2231.23 109.08 o -18 3 1 78.79 115.10 49.82 o -17 3 1 80.77 116.31 48.81 o -16 3 1 54.10 51.34 37.59 o -15 3 1 7.19 15.06 29.51 o -14 3 1 40.60 48.91 33.55 o -13 3 1 467.69 507.09 67.50 o -12 3 1 149.40 134.74 21.50 o -11 3 1 530.45 517.90 31.83 o -10 3 1 297.32 317.17 24.63 o -9 3 1 86.60 129.84 10.19 o -8 3 1 49.39 47.39 6.37 o -7 3 1 3634.87 3747.82 50.50 o -6 3 1 2923.33 2926.76 55.96 o -5 3 1 1222.77 1251.85 20.91 o -4 3 1 651.98 695.65 15.52 o -3 3 1 9.35 62.87 16.56 o -2 3 1 897.48 1049.72 22.13 o -1 3 1 562.05 627.86 16.62 o 0 3 1 4889.10 5035.70 66.19 o 1 3 1 804.87 804.84 15.36 o 2 3 1 3136.90 3259.78 42.61 o 3 3 1 5.92 5.01 4.27 o 4 3 1 33.58 28.13 5.29 o 5 3 1 376.76 369.14 12.07 o 6 3 1 442.06 447.22 14.15 o 7 3 1 0.10 -0.87 4.54 o 8 3 1 73.74 68.33 7.89 o 9 3 1 0.84 0.75 8.02 o 10 3 1 9.52 30.02 10.27 o 11 3 1 14.24 21.99 12.22 o 12 3 1 1.44 2.50 18.51 o 13 3 1 3.30 29.33 17.68 o 14 3 1 30.46 0.58 22.69 o 15 3 1 95.71 103.97 51.23 o 16 3 1 134.82 170.38 50.22 o 17 3 1 12.79 3.74 35.07 o 18 3 1 1.35 -7.37 28.82 o -17 4 1 0.05 -8.59 33.04 o -16 4 1 2.06 30.52 40.12 o -15 4 1 12.15 -22.74 22.74 o -14 4 1 191.64 227.07 55.58 o -13 4 1 16.42 6.06 29.41 o -12 4 1 162.70 137.92 43.91 o -11 4 1 502.78 582.09 59.17 o -10 4 1 970.27 1063.73 72.91 o -9 4 1 842.37 872.37 29.30 o -8 4 1 2545.12 2638.89 54.81 o -7 4 1 75.45 84.51 9.99 o -6 4 1 4680.63 4851.91 64.24 o -5 4 1 1097.45 1224.06 28.88 o -4 4 1 3013.69 2921.63 47.81 o -3 4 1 5709.68 5527.25 74.41 o -2 4 1 4833.40 5068.95 75.02 o -1 4 1 1962.64 1981.16 33.66 o 0 4 1 28003.38 27376.60 308.87 o 1 4 1 1625.71 1502.27 23.85 o 2 4 1 11781.29 11844.91 126.60 o 3 4 1 10199.66 10179.48 131.75 o 4 4 1 3236.31 3357.21 42.79 o 5 4 1 6071.51 6193.56 72.70 o 6 4 1 5384.85 5430.85 66.28 o 7 4 1 8233.39 8302.54 103.43 o 8 4 1 8635.38 8829.04 116.06 o 9 4 1 6174.95 6210.32 105.41 o 10 4 1 5310.82 5335.85 95.51 o 11 4 1 6263.56 6219.19 108.27 o 12 4 1 1443.56 1384.21 66.24 o 13 4 1 2975.18 3051.88 104.85 o 14 4 1 2657.20 2812.60 206.76 o 15 4 1 1779.65 1601.71 117.32 o 16 4 1 1715.44 1565.84 121.06 o 17 4 1 1309.34 1481.05 119.55 o -16 5 1 1232.43 1531.07 126.32 o -15 5 1 1395.71 1337.25 113.99 o -14 5 1 3088.16 3126.82 172.60 o -13 5 1 2928.98 2900.14 106.09 o -12 5 1 3702.94 3694.11 119.83 o -11 5 1 4063.91 4234.15 304.12 o -10 5 1 4792.40 4947.47 139.48 o -9 5 1 4553.22 4706.34 81.36 o -8 5 1 4825.33 5157.31 75.52 o -7 5 1 9061.52 9331.74 117.61 o -6 5 1 4554.54 4381.59 66.56 o -5 5 1 5572.34 5757.59 88.66 o -4 5 1 6639.32 6674.53 144.62 o -3 5 1 7230.75 7199.47 116.27 o -2 5 1 8174.65 7958.28 125.00 o -1 5 1 5806.54 5644.34 96.92 o 0 5 1 3590.14 3559.64 70.54 o 1 5 1 2663.91 2562.10 55.05 o 2 5 1 1904.97 1817.17 43.46 o 3 5 1 2077.31 2130.21 66.32 o 4 5 1 1856.61 1971.96 41.21 o 5 5 1 1648.05 1710.88 35.93 o 6 5 1 340.36 364.28 20.47 o 7 5 1 103.48 103.07 12.91 o 8 5 1 389.60 377.65 20.48 o 9 5 1 36.46 36.34 12.03 o 10 5 1 92.86 76.73 15.93 o 11 5 1 435.88 390.93 35.19 o 12 5 1 1.27 -0.14 20.97 o 13 5 1 348.74 373.59 49.92 o 14 5 1 145.46 164.78 35.31 o 15 5 1 40.17 36.99 41.63 o 16 5 1 176.99 211.91 59.52 o -14 6 1 26.31 2.63 35.87 o -13 6 1 36.50 25.16 35.47 o -12 6 1 7.18 0.61 30.92 o -11 6 1 40.46 56.29 36.99 o -10 6 1 183.22 206.35 45.37 o -9 6 1 37.13 36.30 16.65 o -8 6 1 82.39 66.93 16.17 o -7 6 1 58.52 79.32 15.54 o -6 6 1 39.69 27.33 12.46 o -5 6 1 90.90 58.15 28.53 o -4 6 1 110.37 121.60 21.67 o -3 6 1 64.35 69.97 22.42 o -2 6 1 266.00 226.95 21.80 o -1 6 1 947.05 852.96 35.65 o 0 6 1 663.16 607.10 32.41 o 1 6 1 1197.56 1180.85 40.75 o 2 6 1 481.48 531.66 48.23 o 3 6 1 221.84 237.45 29.78 o 4 6 1 278.75 242.44 22.47 o 5 6 1 286.54 323.71 24.95 o 6 6 1 277.53 299.51 24.59 o 7 6 1 692.32 675.76 33.52 o 8 6 1 385.16 357.49 29.96 o 9 6 1 823.95 753.64 46.69 o 10 6 1 481.04 425.42 35.83 o 11 6 1 103.20 102.87 42.44 o 12 6 1 350.22 577.12 70.94 o 13 6 1 35.40 84.78 43.96 o 14 6 1 139.59 167.04 51.64 o -11 7 1 1171.30 1233.17 101.66 o -10 7 1 1251.38 1478.63 107.32 o -9 7 1 1643.39 1576.85 110.86 o -8 7 1 1505.10 1679.03 60.87 o -7 7 1 2222.62 2408.92 99.20 o -6 7 1 1418.96 1430.12 89.30 o -5 7 1 1939.60 1896.47 63.99 o -4 7 1 1916.67 1832.56 75.98 o -3 7 1 1418.69 1316.03 63.55 o -2 7 1 2149.20 2201.30 83.44 o -1 7 1 1115.92 1147.20 69.68 o 0 7 1 1268.40 1114.16 58.06 o 1 7 1 1483.57 1391.53 65.99 o 2 7 1 814.78 881.13 53.70 o 3 7 1 626.36 548.01 44.95 o 4 7 1 648.04 634.61 38.99 o 5 7 1 275.37 256.00 28.31 o 6 7 1 74.66 70.07 22.25 o 7 7 1 88.54 81.31 20.57 o 8 7 1 108.17 129.77 27.58 o 9 7 1 11.94 30.61 21.75 o 10 7 1 34.69 93.33 27.82 o 11 7 1 9.81 22.84 35.17 o -7 8 1 444.18 483.52 40.22 o -6 8 1 1190.28 1255.13 57.10 o -5 8 1 1529.49 1695.39 65.30 o -4 8 1 1526.00 1564.79 61.83 o -3 8 1 1977.58 2084.47 88.21 o -2 8 1 2017.74 1971.43 85.21 o -1 8 1 1397.10 1378.06 70.40 o 0 8 1 3678.91 3399.37 115.15 o 1 8 1 1516.83 1607.02 77.52 o 2 8 1 3693.47 3739.04 123.65 o 3 8 1 3098.89 3153.95 91.17 o 4 8 1 3645.06 3659.59 100.01 o 5 8 1 3440.50 3600.22 100.27 o 6 8 1 3355.18 3349.95 111.52 o 7 8 1 2692.44 2939.44 125.64 o -19 0 2 529.13 727.99 92.97 o -18 0 2 1349.98 1320.98 107.72 o -17 0 2 3073.78 3190.28 168.46 o -16 0 2 2669.77 2337.49 136.93 o -15 0 2 1706.75 1736.72 112.07 o -14 0 2 4301.88 4179.91 182.71 o -13 0 2 5982.69 5893.89 225.96 o -12 0 2 3340.75 2929.87 138.44 o -11 0 2 3869.34 3529.32 150.37 o -10 0 2 2525.71 2312.22 110.86 o -9 0 2 3440.56 3873.02 64.76 o -8 0 2 925.72 1027.40 23.32 o -7 0 2 10775.92 11634.31 197.16 o -6 0 2 6874.38 7543.78 131.95 o -5 0 2 38032.50 39536.06 626.10 o -4 0 2 15011.95 15155.84 247.05 o -3 0 2 1787.70 1783.44 45.63 o -2 0 2 57.66 34.35 8.00 o -1 0 2 480.00 481.94 21.68 o 0 0 2 5326.85 5576.55 134.71 o 1 0 2 436.87 484.12 19.50 o 2 0 2 4892.30 4849.19 103.40 o 3 0 2 1282.88 1276.55 28.78 o 4 0 2 7636.39 7797.92 95.79 o 5 0 2 144.75 143.99 6.53 o 6 0 2 144.02 143.30 16.88 o 7 0 2 8114.31 8065.53 130.00 o 8 0 2 13728.72 13419.08 230.30 o 9 0 2 8723.60 8627.02 226.71 o 10 0 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