#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217824.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_2217824_Fobs loop_ _publ_author_name 'Vesta, C.' 'Uthrakumar, R.' 'Jerome Das, S.' 'Varghese, Babu' _publ_section_title ; Poly[tetraaquabis(\m~2~-2,4,6-trinitrophenolato)barium(II)] ; _journal_coeditor_code SG2220 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m451 _journal_page_last m452 _journal_volume 64 _journal_year 2008 _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 95.608 _cell_angle_gamma 90.000 _cell_length_a 11.6765 _cell_length_b 6.6878 _cell_length_c 27.0324 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sg2220Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VESTABI in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 296.65 _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 6921.90 7362.43 190.40 o 3 0 0 9819.81 10870.85 182.74 o 4 0 0 1311.98 1452.28 20.89 o 5 0 0 945.30 1071.33 18.89 o 6 0 0 5.52 45.93 8.36 o 7 0 0 420.71 427.38 14.66 o 8 0 0 1250.17 1251.90 23.63 o 9 0 0 6548.50 6402.53 180.04 o 10 0 0 5172.96 5216.54 152.52 o 11 0 0 2827.15 2832.01 94.56 o 12 0 0 3769.22 3811.41 83.83 o 13 0 0 4333.75 4480.13 77.29 o 1 1 0 4658.13 4747.03 68.48 o 2 1 0 11241.33 12291.18 115.37 o 3 1 0 7905.27 8499.04 71.17 o 4 1 0 45795.64 46932.02 366.54 o 5 1 0 14371.37 15077.78 133.18 o 6 1 0 31257.49 32527.01 318.99 o 7 1 0 18820.27 18687.34 184.18 o 8 1 0 8891.04 8883.24 89.62 o 9 1 0 10440.87 10315.08 121.00 o 10 1 0 4319.27 4368.78 46.73 o 11 1 0 2371.22 2389.15 26.42 o 12 1 0 980.61 1042.58 16.57 o 13 1 0 121.00 177.93 16.10 o 0 2 0 18653.57 20004.57 230.56 o 1 2 0 17111.74 18016.00 204.81 o 2 2 0 30156.16 30863.50 303.33 o 3 2 0 36907.38 37356.30 299.44 o 4 2 0 14032.94 14393.37 110.84 o 5 2 0 1962.36 1941.61 17.42 o 6 2 0 1112.05 1169.06 10.71 o 7 2 0 79.45 86.76 7.33 o 8 2 0 494.80 502.23 8.09 o 9 2 0 1680.26 1637.02 20.24 o 10 2 0 2560.79 2565.91 33.12 o 11 2 0 3910.07 3879.00 48.08 o 12 2 0 4245.60 4148.06 51.45 o 13 2 0 3224.93 3270.99 51.22 o 1 3 0 2907.01 2914.00 25.30 o 2 3 0 3753.68 3849.66 38.80 o 3 3 0 11613.89 11510.94 87.57 o 4 3 0 14095.70 14014.45 109.05 o 5 3 0 15461.47 15256.77 128.69 o 6 3 0 9035.76 9045.54 73.91 o 7 3 0 9205.95 9473.09 75.45 o 8 3 0 10488.99 10600.86 87.55 o 9 3 0 4778.47 4796.48 57.88 o 10 3 0 3064.60 2949.40 42.06 o 11 3 0 2597.69 2436.96 36.36 o 12 3 0 1450.51 1367.82 23.77 o 0 4 0 7953.88 7617.06 78.90 o 1 4 0 26673.99 27494.48 181.13 o 2 4 0 22520.59 22641.53 194.83 o 3 4 0 9355.20 9398.67 68.55 o 4 4 0 6281.46 6118.79 54.86 o 5 4 0 1831.95 1806.59 19.57 o 6 4 0 269.31 254.82 8.30 o 7 4 0 209.16 198.04 6.20 o 8 4 0 861.13 790.82 11.68 o 9 4 0 332.40 375.25 9.00 o 10 4 0 1435.66 1423.71 26.67 o 11 4 0 2081.04 2039.42 33.24 o 1 5 0 6.99 -4.94 4.94 o 2 5 0 2677.54 2443.67 24.57 o 3 5 0 3825.42 3701.69 38.07 o 4 5 0 2486.04 2655.07 31.79 o 5 5 0 7632.77 7636.55 92.70 o 6 5 0 5192.32 4925.58 62.76 o 7 5 0 6103.86 6005.84 74.80 o 8 5 0 4850.46 4605.89 54.83 o 9 5 0 2761.04 2834.34 89.57 o 10 5 0 2521.28 2431.78 39.32 o 0 6 0 8481.08 8624.66 128.15 o 1 6 0 9929.13 9608.30 100.06 o 2 6 0 2554.11 2645.51 46.92 o 3 6 0 2623.52 2783.05 34.77 o 4 6 0 2328.50 2301.69 49.44 o 5 6 0 1346.65 1248.84 25.68 o 6 6 0 72.12 82.22 10.22 o 7 6 0 278.02 202.82 11.77 o 8 6 0 253.43 221.85 13.65 o 9 6 0 989.12 940.37 22.50 o 1 7 0 69.49 71.90 13.20 o 2 7 0 739.67 711.85 17.99 o 3 7 0 1135.61 1089.15 22.00 o 4 7 0 864.79 893.64 23.79 o 5 7 0 2523.59 2407.34 46.69 o 6 7 0 2927.88 2804.35 52.33 o -13 1 1 17.16 118.72 18.60 o -12 1 1 0.04 134.55 17.70 o -11 1 1 74.55 157.40 9.03 o -10 1 1 15.51 90.39 9.57 o -9 1 1 1.95 36.93 7.33 o -8 1 1 1628.23 1594.15 16.70 o -7 1 1 179.58 250.32 9.01 o -6 1 1 181.17 251.80 12.18 o -5 1 1 6706.51 7246.05 49.80 o -4 1 1 1724.83 1955.68 16.05 o -3 1 1 4888.21 5060.48 43.33 o -2 1 1 5806.34 5797.71 55.21 o -1 1 1 451.29 509.52 9.02 o 0 1 1 660.13 670.35 24.60 o 1 1 1 641.06 553.74 15.95 o 2 1 1 1683.25 1551.82 16.67 o 3 1 1 2236.24 2019.00 16.31 o 4 1 1 11150.58 11523.47 108.36 o 5 1 1 2757.18 2844.11 32.30 o 6 1 1 18.85 91.96 6.25 o 7 1 1 375.07 378.47 15.03 o 8 1 1 43.61 125.24 10.28 o 9 1 1 653.65 786.28 25.40 o 10 1 1 207.83 260.91 26.44 o 11 1 1 118.20 157.91 6.42 o 12 1 1 178.57 230.73 7.31 o 13 1 1 231.93 309.09 8.67 o -13 2 1 1.53 34.08 6.00 o -12 2 1 2.89 73.25 16.85 o -11 2 1 303.00 375.06 21.04 o -10 2 1 99.30 265.36 17.95 o -9 2 1 602.35 700.90 11.30 o -8 2 1 4.19 75.12 11.83 o -7 2 1 1271.55 1209.05 12.72 o -6 2 1 160.00 139.04 9.76 o -5 2 1 610.46 573.27 14.52 o -4 2 1 45.82 52.02 3.67 o -3 2 1 582.46 498.84 6.89 o -2 2 1 35622.57 35137.30 345.91 o -1 2 1 88002.99 89663.34 1017.79 o 0 2 1 81119.02 86857.48 771.09 o 1 2 1 342.89 497.62 13.34 o 2 2 1 125.27 121.28 7.70 o 3 2 1 1.58 5.72 5.22 o 4 2 1 1300.51 1229.94 11.48 o 5 2 1 915.16 791.56 7.66 o 6 2 1 1039.56 977.66 9.55 o 7 2 1 67.53 138.65 8.79 o 8 2 1 451.78 460.25 7.68 o 9 2 1 1292.38 1384.57 17.80 o 10 2 1 66.03 114.21 16.15 o 11 2 1 102.08 176.58 19.78 o 12 2 1 193.34 257.93 18.90 o 13 2 1 53.79 124.31 15.18 o -12 3 1 123.33 173.99 16.82 o -11 3 1 18.24 55.64 19.47 o -10 3 1 9.94 40.82 10.55 o -9 3 1 0.05 30.97 5.82 o -8 3 1 95.16 148.23 6.08 o -7 3 1 349.29 329.70 8.82 o -6 3 1 102.02 124.60 4.68 o -5 3 1 1356.58 1486.12 18.52 o -4 3 1 5.11 53.83 3.79 o -3 3 1 1708.99 1573.37 15.78 o -2 3 1 620.68 607.18 10.36 o -1 3 1 110.43 122.49 4.69 o 0 3 1 11.62 19.39 3.22 o 1 3 1 9.24 17.64 3.81 o 2 3 1 4439.88 4312.41 37.21 o 3 3 1 288.29 280.00 5.68 o 4 3 1 100.55 129.10 8.30 o 5 3 1 106.52 221.58 7.49 o 6 3 1 999.38 1040.81 20.07 o 7 3 1 55.65 133.26 11.69 o 8 3 1 136.50 278.39 14.51 o 9 3 1 85.83 158.85 21.12 o 10 3 1 13.55 54.05 7.27 o 11 3 1 36.78 134.34 24.53 o 12 3 1 28.01 68.76 11.71 o -11 4 1 4.15 31.44 7.83 o -10 4 1 69.84 177.68 9.60 o -9 4 1 13.02 207.77 16.61 o -8 4 1 26.05 213.28 13.12 o -7 4 1 248.07 351.77 20.37 o -6 4 1 0.11 143.82 11.67 o -5 4 1 4.54 27.57 5.63 o -4 4 1 152.38 151.00 6.55 o -3 4 1 755.15 640.36 12.42 o -2 4 1 31.84 42.42 6.68 o -1 4 1 1441.77 1379.18 13.25 o 0 4 1 2.92 10.26 3.42 o 1 4 1 3383.69 3260.31 28.40 o 2 4 1 51.60 173.67 12.83 o 3 4 1 393.20 424.34 7.63 o 4 4 1 62.01 87.33 5.97 o 5 4 1 1050.70 1037.42 17.16 o 6 4 1 0.09 17.83 8.52 o 7 4 1 193.90 176.26 6.22 o 8 4 1 39.31 83.07 9.18 o 9 4 1 0.44 10.36 5.09 o 10 4 1 207.69 281.73 14.21 o 11 4 1 0.23 44.84 21.29 o -10 5 1 56.79 124.78 12.72 o -9 5 1 127.73 172.52 10.54 o -8 5 1 242.88 293.30 12.66 o -7 5 1 70.70 180.51 17.47 o -6 5 1 271.54 331.97 11.47 o -5 5 1 1880.45 1787.05 28.08 o -4 5 1 59.55 141.39 7.76 o -3 5 1 10.05 57.45 8.26 o -2 5 1 4.89 43.93 6.19 o -1 5 1 11.61 8.00 5.31 o 0 5 1 25.64 11.73 4.92 o 1 5 1 271.09 299.44 8.52 o 2 5 1 153.40 196.97 11.94 o 3 5 1 77.02 149.15 11.91 o 4 5 1 65.20 63.24 6.64 o 5 5 1 2.10 34.41 10.64 o 6 5 1 73.55 87.08 8.88 o 7 5 1 20.60 65.04 20.77 o 8 5 1 165.34 272.64 12.02 o 9 5 1 13.78 73.43 29.13 o 10 5 1 36.04 104.97 11.47 o -9 6 1 103.15 188.99 13.19 o -8 6 1 0.32 80.34 12.15 o -7 6 1 31.86 87.40 10.07 o -6 6 1 1.77 47.65 10.09 o -5 6 1 22.43 52.24 10.52 o -4 6 1 22.74 31.55 8.41 o -3 6 1 4.61 73.35 28.53 o -2 6 1 5.34 9.41 20.41 o -1 6 1 3240.67 2796.98 36.19 o 0 6 1 1802.65 1593.90 33.77 o 1 6 1 44.61 214.80 20.36 o 2 6 1 278.66 283.80 14.68 o 3 6 1 54.46 84.13 12.13 o 4 6 1 50.48 153.09 17.66 o 5 6 1 0.15 11.76 9.00 o 6 6 1 56.78 99.91 10.29 o 7 6 1 244.23 231.54 12.14 o 8 6 1 55.74 77.70 13.90 o 9 6 1 97.72 160.38 22.35 o -6 7 1 2.87 73.14 13.69 o -5 7 1 50.12 132.58 15.24 o -4 7 1 74.51 147.85 10.94 o -3 7 1 18.26 110.83 17.61 o -2 7 1 73.54 129.61 14.54 o -1 7 1 9.95 21.29 11.70 o 0 7 1 21.55 34.14 14.17 o 1 7 1 3.29 -1.57 10.99 o 2 7 1 39.40 64.66 10.91 o 3 7 1 44.83 27.09 9.75 o 4 7 1 0.78 17.85 10.84 o 5 7 1 250.60 234.78 16.57 o 6 7 1 0.63 41.98 15.55 o -13 0 2 628.36 703.46 19.29 o -12 0 2 486.50 585.39 16.35 o -11 0 2 5881.82 5993.58 99.76 o -10 0 2 7574.70 8129.41 108.32 o -9 0 2 5564.78 5883.69 71.57 o -8 0 2 12809.74 13148.78 153.39 o -7 0 2 21793.01 23095.06 265.70 o -6 0 2 7939.88 8386.53 98.55 o -5 0 2 11242.90 11771.52 151.25 o -4 0 2 27406.08 28160.99 304.87 o -3 0 2 61350.12 61689.25 667.20 o -2 0 2 6680.63 6275.51 136.15 o 1 0 2 1006.69 1020.33 18.17 o 2 0 2 3078.94 2965.46 80.25 o 3 0 2 22563.50 22076.69 467.98 o 5 0 2 26140.47 26177.38 667.97 o 6 0 2 16930.34 16256.61 420.98 o 7 0 2 22174.28 22050.33 568.73 o 8 0 2 7037.88 7044.17 194.44 o 9 0 2 13332.75 13757.99 365.49 o 10 0 2 565.70 686.95 37.15 o 11 0 2 2102.01 2126.72 77.13 o 12 0 2 3954.64 3831.72 123.63 o 13 0 2 1227.95 1139.48 55.30 o -13 1 2 4973.70 5074.00 61.87 o -12 1 2 6463.66 6253.88 74.04 o -11 1 2 4148.65 4122.80 40.16 o -10 1 2 4682.93 4549.37 48.94 o -9 1 2 1651.85 1770.60 18.83 o -8 1 2 124.90 234.35 9.61 o -7 1 2 464.76 460.17 6.59 o -6 1 2 17769.04 19087.75 130.36 o -5 1 2 1141.23 1303.39 9.31 o -4 1 2 20180.77 20130.80 146.86 o -3 1 2 31028.99 31159.42 254.05 o -2 1 2 15052.61 15490.13 121.67 o -1 1 2 29803.60 29678.59 560.71 o 0 1 2 38712.06 38173.86 1433.00 o 1 1 2 18755.00 19574.98 184.91 o 2 1 2 21601.59 22728.21 201.38 o 3 1 2 25870.29 26037.21 197.70 o 4 1 2 10439.80 11052.22 110.20 o 5 1 2 6427.40 6081.53 71.42 o 6 1 2 900.65 939.46 18.34 o 7 1 2 365.93 357.23 10.84 o 8 1 2 148.55 203.85 7.05 o 9 1 2 1060.89 1107.59 34.58 o 10 1 2 1530.27 1572.50 42.74 o 11 1 2 1985.17 2018.89 56.45 o 12 1 2 3752.43 3717.01 85.64 o 13 1 2 4483.77 4512.17 101.85 o -13 2 2 53.30 105.22 7.94 o -12 2 2 929.57 945.02 16.66 o -11 2 2 3660.24 3391.10 42.97 o -10 2 2 6150.83 5891.85 62.23 o -9 2 2 5565.99 5696.09 56.26 o -8 2 2 11079.99 11065.50 94.52 o -7 2 2 14509.08 14250.94 110.62 o -6 2 2 16762.58 16587.24 123.44 o -5 2 2 12619.52 13236.75 106.28 o -4 2 2 25705.54 26143.65 193.13 o -3 2 2 16290.11 16274.04 125.38 o -2 2 2 17.04 63.58 4.44 o -1 2 2 9385.51 9396.03 143.14 o 0 2 2 919.73 868.74 18.82 o 1 2 2 3195.78 3179.98 38.78 o 2 2 2 13229.35 13458.56 120.41 o 3 2 2 5541.82 5698.26 45.27 o 4 2 2 7101.12 7445.48 54.02 o 5 2 2 20425.35 20431.57 147.12 o 6 2 2 14283.18 13878.85 111.89 o 7 2 2 12052.21 11679.15 116.13 o 8 2 2 9436.09 9434.33 107.22 o 9 2 2 11507.55 11241.22 117.23 o 10 2 2 2822.76 2969.47 37.27 o 11 2 2 1799.80 1914.30 26.32 o 12 2 2 785.32 804.20 14.35 o 13 2 2 229.03 285.03 8.81 o -12 3 2 2222.89 2213.35 34.45 o -11 3 2 2631.03 2624.67 38.77 o -10 3 2 2024.35 1997.82 30.89 o -9 3 2 1611.27 1589.98 17.25 o -8 3 2 1280.49 1280.40 13.93 o -7 3 2 1437.46 1385.57 14.71 o -6 3 2 1327.84 1391.67 14.44 o -5 3 2 9343.22 9691.84 79.75 o -4 3 2 5663.43 6037.77 48.86 o -3 3 2 5132.88 5392.58 45.96 o -2 3 2 22686.12 23120.98 186.42 o -1 3 2 35907.25 37341.23 278.17 o 0 3 2 32381.77 34173.66 254.05 o 1 3 2 43335.79 44557.19 358.10 o 2 3 2 18181.89 18583.90 139.48 o 3 3 2 16084.18 15993.88 120.63 o 4 3 2 1586.19 1636.48 15.41 o 5 3 2 957.73 1102.13 11.78 o 6 3 2 921.64 1003.00 10.26 o 7 3 2 362.87 368.68 5.80 o 8 3 2 92.47 107.40 7.27 o 9 3 2 1257.84 1195.66 29.46 o 10 3 2 3981.58 3695.92 50.88 o 11 3 2 3003.34 2884.72 41.46 o 12 3 2 1904.23 1933.80 30.29 o -11 4 2 212.59 279.51 11.98 o -10 4 2 1940.19 1966.47 47.31 o -9 4 2 6096.18 5640.96 59.87 o -8 4 2 7293.73 6959.98 68.29 o -7 4 2 10596.38 10454.33 112.88 o -6 4 2 13649.25 13439.79 127.27 o -5 4 2 11485.05 11259.06 97.17 o -4 4 2 4395.25 4600.15 34.38 o -3 4 2 886.13 1029.12 11.61 o -2 4 2 1098.82 981.08 19.85 o -1 4 2 4542.51 4731.19 34.17 o 0 4 2 1745.95 1716.06 15.44 o 1 4 2 4525.64 4588.31 36.24 o 2 4 2 1229.60 1172.33 12.12 o 3 4 2 3852.92 3963.29 30.98 o 4 4 2 7450.02 7235.65 63.85 o 5 4 2 8999.40 8790.37 80.26 o 6 4 2 11550.97 11289.63 102.00 o 7 4 2 3527.97 3741.78 36.87 o 8 4 2 7660.96 7705.90 74.48 o 9 4 2 1056.58 1156.07 20.10 o 10 4 2 6053.48 5914.46 85.38 o 11 4 2 2103.86 2046.07 38.00 o -10 5 2 1552.83 1506.41 28.87 o -9 5 2 1360.78 1269.81 22.69 o -8 5 2 382.01 365.28 11.94 o -7 5 2 122.95 132.28 9.82 o -6 5 2 28.88 73.23 9.85 o -5 5 2 5702.00 4965.52 63.21 o -4 5 2 2459.21 2402.52 29.49 o -3 5 2 6071.64 5984.68 65.07 o -2 5 2 7512.78 7558.83 71.52 o -1 5 2 6933.28 7118.73 67.14 o 0 5 2 5173.84 5393.27 49.62 o 1 5 2 7884.61 8278.35 77.07 o 2 5 2 5970.22 6020.82 53.12 o 3 5 2 3413.58 3454.98 35.92 o 4 5 2 3514.52 3433.78 42.49 o 5 5 2 2066.08 2035.37 28.24 o 6 5 2 546.60 571.94 14.09 o 7 5 2 43.36 26.54 7.33 o 8 5 2 114.59 95.03 10.57 o 9 5 2 258.18 252.71 20.65 o 10 5 2 405.50 471.49 15.44 o -9 6 2 1904.95 1775.51 32.95 o -8 6 2 3136.54 2999.91 57.27 o -7 6 2 2325.49 2416.97 39.17 o -6 6 2 3732.58 3651.98 54.99 o -5 6 2 3861.15 3638.75 61.25 o -4 6 2 2659.26 2747.82 55.79 o -3 6 2 3123.65 3107.27 44.21 o -2 6 2 2761.17 2480.15 48.61 o -1 6 2 79.56 25.46 13.08 o 0 6 2 1.33 -3.31 17.75 o 1 6 2 10.11 -8.07 8.07 o 2 6 2 1146.80 1035.13 20.18 o 3 6 2 2271.81 2156.74 32.50 o 4 6 2 2941.92 2770.09 39.63 o 5 6 2 1226.88 1339.40 26.57 o 6 6 2 1711.89 1785.51 35.05 o 7 6 2 3196.71 3339.11 47.01 o 8 6 2 2769.95 2675.54 43.55 o -6 7 2 178.86 156.45 26.09 o -5 7 2 4.16 -11.72 28.84 o -4 7 2 1372.47 1304.81 24.06 o -3 7 2 2358.22 2300.67 35.86 o -2 7 2 2898.70 2782.03 50.90 o -1 7 2 2357.21 2417.03 45.68 o 0 7 2 2824.78 2801.36 41.40 o 1 7 2 1359.05 1445.25 26.08 o 2 7 2 3359.70 3247.80 46.66 o 3 7 2 1589.32 1669.39 28.41 o 4 7 2 1847.67 1681.22 27.64 o 5 7 2 481.47 475.31 19.59 o 6 7 2 218.91 228.83 30.50 o -13 1 3 12.08 81.37 17.23 o -12 1 3 40.25 165.59 15.34 o -11 1 3 11.74 124.29 8.57 o -10 1 3 16.69 137.71 17.62 o -9 1 3 190.72 330.94 10.57 o -8 1 3 2624.57 2696.87 25.05 o -7 1 3 1151.15 1301.81 12.14 o -6 1 3 6863.39 7942.87 55.32 o -5 1 3 13.64 64.94 8.32 o -4 1 3 3716.90 4027.70 29.94 o -3 1 3 4920.08 4804.05 38.67 o -2 1 3 0.55 -0.39 1.49 o -1 1 3 108.60 121.70 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