#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228945.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_2228945_Fobs loop_ _publ_author_name 'Shuai, Qi' 'Ding, Ke-Lian' 'Hu, Fan' 'Yu, Ping' _publ_section_title ; Poly[[hepta-\m~2~-aqua-bis(\m~2~-pyrazine-2-carboxylato)dibarium] bis(pyrazine-2-carboxylate)] ; _journal_coeditor_code BH2331 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m283 _journal_page_last m284 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.741 _cell_angle_gamma 90.000 _cell_length_a 7.5652 _cell_length_b 29.2634 _cell_length_c 7.6067 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file bh2331Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070530f in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.85 _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' 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 0 -34 0 1914.76 2425.92 211.38 o 1 -34 0 527.42 518.53 85.56 o 1 -33 0 200.02 232.42 65.61 o 2 -33 0 451.22 594.91 87.63 o 0 -32 0 3324.17 3611.58 262.88 o 1 -32 0 985.37 1102.25 109.43 o 2 -32 0 621.82 630.98 87.78 o 3 -32 0 464.92 644.45 113.41 o 1 -31 0 755.75 820.11 96.88 o 2 -31 0 579.80 759.18 93.08 o 3 -31 0 2651.93 2461.81 153.29 o 0 -30 0 4728.45 4706.93 305.61 o 1 -30 0 1545.93 1573.51 113.37 o 2 -30 0 993.83 1216.00 105.35 o 3 -30 0 909.94 1072.45 109.72 o 4 -30 0 690.37 833.55 140.63 o 1 -29 0 2047.09 2128.19 191.82 o 2 -29 0 1703.19 1699.35 129.43 o 3 -29 0 2410.80 2198.05 138.21 o 4 -29 0 1450.86 1537.15 182.95 o 0 -28 0 3383.02 3310.66 236.93 o 1 -28 0 1355.11 1782.01 116.77 o 2 -28 0 1336.43 1350.82 126.75 o 3 -28 0 1326.26 1250.20 101.66 o 4 -28 0 1620.09 1654.66 165.04 o 1 -27 0 4480.30 4818.26 212.63 o 2 -27 0 1484.33 1406.89 102.57 o 3 -27 0 1753.82 1568.03 156.32 o 4 -27 0 1323.79 1416.03 150.02 o 0 -26 0 4453.87 4499.62 281.31 o 1 -26 0 2801.15 3109.46 225.31 o 2 -26 0 1440.30 1457.30 80.54 o 3 -26 0 241.70 207.83 55.96 o 4 -26 0 2470.68 2045.17 180.62 o 5 -26 0 1505.83 1490.24 159.31 o 1 -25 0 3660.63 3766.58 137.86 o 2 -25 0 1475.68 1359.12 76.26 o 3 -25 0 1879.47 1509.00 104.37 o 4 -25 0 717.33 953.02 130.20 o 5 -25 0 504.97 644.05 118.08 o 0 -24 0 5326.85 5544.71 215.00 o 1 -24 0 658.77 953.80 61.39 o 2 -24 0 2433.26 2292.48 149.61 o 3 -24 0 607.48 745.20 142.18 o 4 -24 0 2303.82 2153.95 177.11 o 5 -24 0 2494.44 2149.15 189.45 o 1 -23 0 3960.59 3796.07 114.43 o 2 -23 0 2907.58 2959.39 178.02 o 3 -23 0 1901.56 1718.44 106.63 o 4 -23 0 394.54 426.13 86.59 o 5 -23 0 165.69 270.96 83.54 o 0 -22 0 1568.52 1839.34 98.99 o 1 -22 0 714.07 1114.07 64.26 o 2 -22 0 4149.47 3926.28 138.13 o 3 -22 0 216.61 210.50 51.09 o 4 -22 0 3642.08 3438.54 230.84 o 5 -22 0 4063.44 3484.63 243.48 o 6 -22 0 327.49 364.31 99.02 o 1 -21 0 9379.62 8888.71 215.89 o 2 -21 0 4462.12 4294.48 144.52 o 3 -21 0 794.96 734.02 72.71 o 4 -21 0 481.75 499.45 89.42 o 5 -21 0 612.27 848.88 121.12 o 6 -21 0 281.55 302.23 86.22 o 0 -20 0 29.49 17.23 30.01 o 1 -20 0 1469.69 1966.18 92.76 o 2 -20 0 4384.16 4534.32 158.36 o 3 -20 0 144.12 85.23 33.74 o 4 -20 0 4549.28 3984.18 247.40 o 5 -20 0 4617.92 4425.67 280.33 o 6 -20 0 365.48 321.17 92.57 o 1 -19 0 7131.12 6546.43 166.60 o 2 -19 0 7795.49 7164.50 209.75 o 3 -19 0 43.45 15.12 25.78 o 4 -19 0 53.96 111.87 51.39 o 5 -19 0 678.75 1049.83 120.35 o 6 -19 0 185.41 158.57 72.04 o 0 -18 0 5390.93 5483.20 200.02 o 1 -18 0 2338.55 2788.27 110.14 o 2 -18 0 6491.78 6285.01 182.09 o 3 -18 0 41.27 6.55 37.67 o 4 -18 0 6413.05 6271.69 338.64 o 5 -18 0 6138.48 5950.02 338.75 o 6 -18 0 228.26 92.73 66.15 o 1 -17 0 14306.14 13859.20 307.39 o 2 -17 0 6684.80 6723.88 287.84 o 3 -17 0 245.54 122.81 48.14 o 4 -17 0 873.54 1061.91 108.48 o 5 -17 0 778.53 1341.87 131.34 o 6 -17 0 16.21 -17.60 50.36 o 0 -16 0 12095.16 12358.17 385.87 o 1 -16 0 2733.17 3145.69 104.13 o 2 -16 0 8445.41 8747.23 326.59 o 3 -16 0 222.15 298.93 59.08 o 4 -16 0 6251.17 6461.75 338.75 o 5 -16 0 6410.89 6204.39 342.62 o 6 -16 0 106.85 179.37 74.51 o 7 -16 0 924.72 1064.23 152.81 o 1 -15 0 11220.84 10629.88 273.02 o 2 -15 0 5995.44 6133.90 255.66 o 3 -15 0 1727.99 1677.78 126.18 o 4 -15 0 229.88 473.24 78.59 o 5 -15 0 714.39 840.31 109.87 o 6 -15 0 281.26 312.24 84.01 o 7 -15 0 1299.01 1337.43 152.55 o 0 -14 0 11326.90 11707.36 361.46 o 1 -14 0 2017.42 2496.37 108.23 o 2 -14 0 7005.63 6307.47 215.91 o 3 -14 0 172.74 170.91 45.56 o 4 -14 0 9716.77 9909.95 472.41 o 5 -14 0 4383.71 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7 -6 0 2085.15 2146.88 186.40 o 1 -5 0 1964.81 2238.65 77.15 o 2 -5 0 6539.40 7089.80 224.15 o 3 -5 0 16056.35 17926.70 547.16 o 4 -5 0 3216.64 3334.71 133.15 o 5 -5 0 2216.68 2267.79 109.80 o 6 -5 0 4235.09 4852.30 289.00 o 7 -5 0 493.29 438.67 99.28 o 0 -4 0 8857.73 7727.54 232.39 o 1 -4 0 4565.74 4980.91 218.04 o 2 -4 0 3537.93 3365.65 115.78 o 3 -4 0 4944.70 5351.08 183.46 o 4 -4 0 2273.00 2553.50 114.10 o 5 -4 0 1555.65 1554.18 108.32 o 6 -4 0 2745.97 2947.61 208.23 o 7 -4 0 688.36 723.11 121.12 o 1 -3 0 2114.72 2481.34 81.85 o 2 -3 0 18532.59 19521.67 583.69 o 3 -3 0 21317.13 22239.42 786.10 o 4 -3 0 4351.30 4308.92 162.84 o 5 -3 0 1621.09 1558.31 87.38 o 6 -3 0 6761.69 6989.43 378.74 o 7 -3 0 773.63 648.80 116.37 o 0 -2 0 52833.18 35401.34 1425.99 o 1 -2 0 8641.01 8978.67 270.39 o 2 -2 0 2058.26 2029.56 77.11 o 3 -2 0 5685.78 6093.08 205.85 o 4 -2 0 1588.32 1640.14 81.93 o 5 -2 0 737.26 729.85 62.22 o 6 -2 0 2418.72 2492.49 128.12 o 7 -2 0 1351.10 1276.18 142.85 o 1 -1 0 1637.39 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