#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202348.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_2202348_Fobs loop_ _publ_author_name 'Yang, Shi-Yao' 'Long, La-Sheng' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; Disodium bis(1,2,4,5-benzenetetracarboxylato)dihydroxytetrazincate(II) pyrazine ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m731 _journal_page_last m733 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.474 _cell_angle_gamma 90.000 _cell_length_a 10.4073 _cell_length_b 17.8174 _cell_length_c 7.5278 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7485 _[local]_cod_data_source_file bt6318Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.76 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 46933.38 50213.91 1248.97 o 4 0 0 2367.00 2439.81 58.58 o 6 0 0 77016.34 78618.55 808.65 o 8 0 0 1313.63 1351.17 108.87 o 10 0 0 39.87 42.52 29.61 o 12 0 0 2295.83 2152.99 282.16 o 1 1 0 990.38 1146.42 19.28 o 3 1 0 54568.56 57609.75 402.48 o 5 1 0 3919.22 4481.33 61.09 o 7 1 0 2219.57 2357.70 65.52 o 9 1 0 213.80 172.00 27.67 o 11 1 0 145.38 156.46 41.45 o 0 2 0 62589.01 46415.68 1806.39 o 2 2 0 3419.54 3485.79 39.63 o 4 2 0 11791.86 12928.83 142.18 o 6 2 0 19359.40 18979.78 174.87 o 8 2 0 167.85 136.09 24.99 o 10 2 0 2253.92 2193.07 77.14 o 12 2 0 2042.82 2163.55 149.61 o 1 3 0 13229.69 14012.93 154.84 o 3 3 0 14863.65 15763.93 99.52 o 5 3 0 1730.65 1774.51 41.05 o 7 3 0 160.78 133.88 23.29 o 9 3 0 45.79 50.79 20.19 o 11 3 0 0.08 4.57 21.62 o 13 3 0 6.51 47.16 51.97 o 0 4 0 10478.13 10552.67 272.95 o 2 4 0 4748.21 5336.84 57.01 o 4 4 0 416.23 360.99 19.99 o 6 4 0 13652.97 14258.61 275.31 o 8 4 0 387.20 382.22 33.73 o 10 4 0 1264.42 1287.52 83.13 o 12 4 0 1949.42 2007.06 145.58 o 1 5 0 8406.42 8914.68 79.77 o 3 5 0 27306.53 28840.63 218.69 o 5 5 0 226.85 186.53 17.98 o 7 5 0 3707.86 3854.20 143.77 o 9 5 0 2830.24 2818.43 96.07 o 11 5 0 12.98 13.80 23.36 o 0 6 0 1506.71 1518.98 47.40 o 2 6 0 4201.61 4763.50 59.95 o 4 6 0 1298.78 1517.27 40.38 o 6 6 0 7111.43 7047.81 101.92 o 8 6 0 77.34 85.47 23.19 o 10 6 0 139.01 188.95 43.09 o 12 6 0 1155.96 1237.66 115.32 o 1 7 0 2280.26 2319.78 43.61 o 3 7 0 39533.33 41553.93 553.20 o 5 7 0 382.22 415.07 29.78 o 7 7 0 4840.12 4962.31 147.34 o 9 7 0 9477.67 9870.50 241.06 o 11 7 0 5.66 27.92 24.72 o 0 8 0 2945.61 2913.95 71.96 o 2 8 0 297.73 266.50 19.95 o 4 8 0 205.39 226.30 20.94 o 6 8 0 1509.37 1438.18 55.52 o 8 8 0 47.22 40.33 22.88 o 10 8 0 217.89 225.06 44.67 o 12 8 0 465.09 434.23 93.95 o 1 9 0 6534.14 6605.12 80.02 o 3 9 0 27604.13 28287.72 191.43 o 5 9 0 3859.04 4069.99 90.70 o 7 9 0 5155.45 5046.63 131.65 o 9 9 0 7748.95 7902.30 181.43 o 11 9 0 4.72 29.88 28.85 o 0 10 0 4591.24 4700.71 99.66 o 2 10 0 937.93 1010.58 36.22 o 4 10 0 676.92 673.28 37.63 o 6 10 0 492.43 480.16 45.02 o 8 10 0 334.99 333.42 40.37 o 10 10 0 240.88 267.68 56.40 o 1 11 0 1803.93 1738.21 47.19 o 3 11 0 24180.81 24067.83 300.78 o 5 11 0 2127.74 2148.07 76.85 o 7 11 0 985.23 1005.00 61.73 o 9 11 0 4545.00 4496.41 152.37 o 11 11 0 0.03 31.39 29.92 o 0 12 0 1723.36 1685.43 67.46 o 2 12 0 4204.62 4154.94 74.06 o 4 12 0 228.92 206.87 32.02 o 6 12 0 884.78 872.90 57.46 o 8 12 0 968.83 1002.09 76.60 o 10 12 0 511.82 518.47 59.53 o 1 13 0 2189.42 2183.67 61.97 o 3 13 0 13015.18 12773.67 166.40 o 5 13 0 488.13 459.92 43.57 o 7 13 0 839.77 820.29 59.02 o 9 13 0 2333.03 2462.23 120.21 o 0 14 0 25257.74 24056.77 356.05 o 2 14 0 15167.45 15154.00 226.90 o 4 14 0 2281.38 2231.20 85.97 o 6 14 0 7847.70 7825.61 165.83 o 8 14 0 3911.54 3814.61 147.03 o 10 14 0 297.15 432.68 71.06 o 1 15 0 54.71 50.26 18.96 o 3 15 0 27.98 28.70 19.49 o 5 15 0 6735.88 6847.23 155.92 o 7 15 0 3389.12 3492.75 136.83 o 9 15 0 637.21 723.07 72.34 o 0 16 0 3502.04 3309.61 126.58 o 2 16 0 141.36 156.11 31.37 o 4 16 0 5729.61 5462.50 252.94 o 6 16 0 3097.17 3177.14 115.06 o 8 16 0 117.11 154.87 39.98 o 1 17 0 439.67 377.35 40.23 o 3 17 0 1482.20 1449.66 83.50 o 5 17 0 83.70 84.58 32.91 o 7 17 0 553.00 603.69 72.74 o 0 18 0 3989.99 4084.14 199.39 o 2 18 0 585.17 587.34 50.14 o 4 18 0 7161.35 7058.36 184.89 o 6 18 0 2818.03 2886.13 149.63 o 1 19 0 126.22 144.48 37.11 o 3 19 0 499.18 435.36 51.41 o 5 19 0 4.44 31.31 23.40 o 7 19 0 301.45 369.05 112.59 o 0 20 0 5172.10 4964.83 234.40 o 2 20 0 491.04 458.77 63.28 o 4 20 0 2284.26 2406.17 116.66 o 6 20 0 2266.76 2246.68 229.10 o 1 21 0 669.97 708.44 68.47 o 3 21 0 568.81 597.50 74.04 o 5 21 0 11.78 52.68 48.96 o 0 22 0 3335.27 3638.69 213.33 o 2 22 0 760.58 782.42 84.52 o 4 22 0 656.54 710.81 136.88 o 1 23 0 1087.40 1186.08 129.47 o 3 23 0 2600.02 2981.77 268.31 o -12 0 1 126.18 130.40 56.64 o -10 0 1 2104.90 2159.61 161.39 o -8 0 1 2126.48 2092.08 75.95 o -6 0 1 144.58 205.94 26.59 o -4 0 1 1662.82 1187.62 42.12 o -2 0 1 12736.29 13039.84 149.10 o 0 0 1 6209.07 6147.77 111.62 o 2 0 1 4446.30 4254.96 66.91 o 4 0 1 183.31 238.56 25.52 o 6 0 1 33572.22 31933.03 2567.65 o 8 0 1 7302.46 7354.25 196.41 o 10 0 1 486.55 438.05 56.94 o 12 0 1 5373.13 5140.98 443.65 o -13 1 1 29.37 65.32 39.82 o -11 1 1 3.18 16.63 24.09 o -9 1 1 108.30 102.82 23.19 o -7 1 1 5.12 8.28 11.50 o -5 1 1 109.00 114.16 14.94 o -3 1 1 802.97 785.83 22.48 o -1 1 1 5096.85 5215.56 55.33 o 1 1 1 23.72 49.50 8.84 o 3 1 1 13674.95 15931.12 123.95 o 5 1 1 240.13 333.16 21.45 o 7 1 1 1204.34 1205.39 69.37 o 9 1 1 4914.17 4647.23 109.22 o 11 1 1 83.60 117.63 36.10 o -12 2 1 24.20 33.44 27.05 o -10 2 1 4151.65 3977.71 140.83 o -8 2 1 2859.05 2723.70 66.90 o -6 2 1 58.92 56.62 14.06 o -4 2 1 23626.17 24121.61 127.58 o -2 2 1 3713.84 4050.80 43.19 o 0 2 1 7672.75 8083.98 58.59 o 2 2 1 79951.69 79815.27 1181.25 o 4 2 1 593.07 882.78 156.54 o 6 2 1 7882.71 7297.62 203.83 o 8 2 1 15242.95 14870.92 282.41 o 10 2 1 9.02 9.80 18.88 o 12 2 1 497.06 582.39 86.73 o -13 3 1 318.67 406.38 82.27 o -11 3 1 349.69 352.85 54.14 o -9 3 1 424.58 436.98 41.51 o -7 3 1 958.99 946.47 37.80 o -5 3 1 74.01 66.29 13.56 o -3 3 1 4827.72 5364.93 65.30 o -1 3 1 21555.71 21460.31 220.48 o 1 3 1 53.05 79.41 11.91 o 3 3 1 26402.79 29151.33 179.41 o 5 3 1 22398.20 24325.31 326.49 o 7 3 1 239.33 211.03 27.24 o 9 3 1 4477.36 4290.16 117.73 o 11 3 1 2120.04 1966.10 90.99 o -12 4 1 43.52 61.70 37.82 o -10 4 1 8304.91 8266.08 167.23 o -8 4 1 5365.39 5069.13 98.70 o -6 4 1 631.93 646.61 29.80 o -4 4 1 31762.49 33809.30 286.46 o -2 4 1 3722.79 3925.12 63.53 o 0 4 1 10070.47 10452.76 98.79 o 2 4 1 17531.91 17825.43 151.09 o 4 4 1 112.54 155.22 18.77 o 6 4 1 3209.08 2813.09 197.27 o 8 4 1 2679.17 2823.34 100.74 o 10 4 1 161.75 191.10 35.66 o 12 4 1 1088.32 1237.08 102.34 o -11 5 1 1322.18 1382.09 113.82 o -9 5 1 134.17 136.73 27.40 o -7 5 1 5624.39 5763.64 94.50 o -5 5 1 5079.38 5137.22 71.36 o -3 5 1 877.85 875.37 29.16 o -1 5 1 15023.29 14865.90 101.88 o 1 5 1 3375.61 3776.91 78.37 o 3 5 1 12509.34 13359.37 131.19 o 5 5 1 11700.14 12611.30 137.71 o 7 5 1 2.34 5.63 15.11 o 9 5 1 3700.13 3596.38 112.72 o 11 5 1 980.38 1029.30 82.85 o -12 6 1 14.51 41.73 43.32 o -10 6 1 3580.16 3430.90 128.04 o -8 6 1 3931.58 3939.41 97.59 o -6 6 1 830.06 829.90 40.71 o -4 6 1 16693.39 17844.92 148.54 o -2 6 1 436.70 453.87 21.10 o 0 6 1 8441.72 9100.98 120.58 o 2 6 1 4268.43 3929.80 54.34 o 4 6 1 12.68 25.87 13.12 o 6 6 1 798.62 697.83 65.76 o 8 6 1 1077.95 1019.49 60.43 o 10 6 1 45.38 49.02 24.17 o 12 6 1 658.87 736.09 82.66 o -11 7 1 6352.09 6273.79 204.34 o -9 7 1 265.12 244.90 33.21 o -7 7 1 5897.42 6196.63 120.96 o -5 7 1 17541.58 19610.67 367.37 o -3 7 1 129.78 74.82 15.22 o -1 7 1 2414.72 1791.63 42.14 o 1 7 1 4634.00 4634.62 69.06 o 3 7 1 6401.82 6589.75 75.62 o 5 7 1 3443.43 3330.15 83.90 o 7 7 1 502.44 513.67 43.47 o 9 7 1 2959.15 3038.25 195.96 o 11 7 1 767.91 826.66 75.53 o -12 8 1 16.51 44.70 42.54 o -10 8 1 142.74 217.44 43.97 o -8 8 1 882.19 867.53 51.28 o -6 8 1 2295.81 2398.91 71.45 o -4 8 1 12307.92 13024.00 119.38 o -2 8 1 864.98 813.14 33.33 o 0 8 1 1088.70 1269.32 34.56 o 2 8 1 7859.71 8339.43 112.99 o 4 8 1 91.96 104.75 18.31 o 6 8 1 207.58 177.96 33.26 o 8 8 1 1375.08 1396.81 66.03 o 10 8 1 22.83 24.47 24.66 o -11 9 1 2002.87 2115.05 126.02 o -9 9 1 382.85 370.56 48.20 o -7 9 1 11740.59 12215.67 161.14 o -5 9 1 5645.82 5194.37 436.32 o -3 9 1 10981.59 11720.55 176.60 o -1 9 1 26672.24 26210.19 154.45 o 1 9 1 1044.89 1045.94 34.27 o 3 9 1 6853.46 7078.55 90.84 o 5 9 1 10543.38 10171.83 171.88 o 7 9 1 554.19 461.79 41.33 o 9 9 1 1808.91 1968.26 150.43 o 11 9 1 2295.28 2330.52 137.71 o -10 10 1 288.49 309.48 50.90 o -8 10 1 1318.39 1256.68 78.86 o -6 10 1 607.26 632.77 41.53 o -4 10 1 138.47 131.28 20.61 o -2 10 1 39.64 40.54 13.31 o 0 10 1 2830.12 2867.72 55.76 o 2 10 1 19.59 34.01 13.10 o 4 10 1 35.57 31.42 17.38 o 6 10 1 639.53 565.47 43.73 o 8 10 1 53.88 54.76 23.25 o 10 10 1 0.04 11.11 24.46 o -11 11 1 1213.29 1208.76 99.18 o -9 11 1 394.87 419.11 52.36 o -7 11 1 9319.98 9660.34 201.59 o -5 11 1 2721.85 2667.94 69.92 o -3 11 1 14216.22 14420.46 257.80 o -1 11 1 24139.88 24081.40 242.77 o 1 11 1 1346.68 1367.84 42.06 o 3 11 1 14676.33 14374.25 216.59 o 5 11 1 9463.24 9516.53 168.33 o 7 11 1 377.55 377.72 40.28 o 9 11 1 4338.63 4314.70 134.52 o -10 12 1 405.22 469.16 56.78 o -8 12 1 960.08 905.36 70.80 o -6 12 1 2287.10 2231.60 85.21 o -4 12 1 3312.08 3383.73 87.80 o -2 12 1 34.71 40.29 16.17 o 0 12 1 11945.18 10885.93 408.20 o 2 12 1 1776.40 1626.40 59.26 o 4 12 1 158.76 136.54 29.38 o 6 12 1 3910.91 4075.39 177.41 o 8 12 1 1684.49 1560.69 82.42 o 10 12 1 732.42 667.98 79.67 o -11 13 1 923.13 984.94 110.75 o -9 13 1 957.63 1013.27 79.56 o -7 13 1 4673.07 4606.78 149.82 o -5 13 1 3479.55 3387.94 102.59 o -3 13 1 3606.01 3236.24 266.03 o -1 13 1 10631.69 10351.93 164.07 o 1 13 1 1745.39 1686.47 76.95 o 3 13 1 5396.63 5330.96 111.22 o 5 13 1 3440.96 3595.66 111.64 o 7 13 1 429.00 419.74 46.85 o 9 13 1 3325.81 3257.87 138.87 o -10 14 1 223.95 311.73 54.06 o -8 14 1 2318.13 2205.39 111.22 o -6 14 1 1276.67 1326.42 81.78 o -4 14 1 1861.04 1658.61 94.73 o -2 14 1 1292.00 1335.66 57.18 o 0 14 1 4262.56 4010.04 84.31 o 2 14 1 367.41 359.43 37.91 o 4 14 1 164.04 169.88 32.80 o 6 14 1 4677.44 4701.23 160.54 o 8 14 1 1015.26 1066.33 71.57 o -9 15 1 361.39 350.64 54.00 o -7 15 1 2493.65 2659.91 122.37 o -5 15 1 1739.83 1598.56 77.13 o -3 15 1 877.77 814.77 44.71 o -1 15 1 9883.96 9530.13 133.29 o 1 15 1 7460.90 6978.25 142.51 o 3 15 1 1164.37 1064.95 69.85 o 5 15 1 4602.04 4565.29 144.42 o 7 15 1 1656.77 1595.53 85.83 o 9 15 1 16.17 72.62 46.54 o -8 16 1 2440.42 2438.21 122.14 o -6 16 1 1190.55 1140.21 79.80 o -4 16 1 5276.92 5442.84 135.81 o -2 16 1 6474.05 6064.18 120.59 o 0 16 1 4771.46 4557.29 119.36 o 2 16 1 8413.37 8023.85 177.65 o 4 16 1 5054.89 5038.94 152.29 o 6 16 1 2195.61 2225.86 107.93 o 8 16 1 1426.09 1486.90 112.64 o -9 17 1 19.70 57.35 43.51 o -7 17 1 104.19 172.82 42.45 o -5 17 1 434.53 481.84 55.51 o -3 17 1 300.38 302.53 38.46 o -1 17 1 350.97 332.66 38.88 o 1 17 1 809.97 751.50 54.68 o 3 17 1 119.01 153.20 37.38 o 5 17 1 70.42 94.61 33.08 o 7 17 1 56.01 77.19 31.98 o -8 18 1 2532.53 2594.08 148.04 o -6 18 1 697.35 755.69 78.83 o -4 18 1 5337.09 5155.03 151.11 o -2 18 1 6246.87 6050.62 170.43 o 0 18 1 1794.67 1796.38 82.65 o 2 18 1 7315.85 6877.37 176.41 o 4 18 1 1880.12 1879.15 102.26 o 6 18 1 1891.36 2017.56 108.97 o -7 19 1 269.74 338.31 62.97 o -5 19 1 25.89 38.17 27.97 o -3 19 1 4.75 6.96 23.78 o -1 19 1 257.51 272.34 46.92 o 1 19 1 1.81 6.30 19.58 o 3 19 1 1.97 9.38 20.68 o 5 19 1 109.38 140.11 39.68 o -6 20 1 1570.92 1432.83 106.38 o -4 20 1 3855.44 3714.16 210.95 o -2 20 1 4245.24 4185.73 151.73 o 0 20 1 3880.20 3789.73 143.91 o 2 20 1 5058.10 5218.42 167.01 o 4 20 1 1426.69 1415.54 90.88 o 6 20 1 3619.15 4120.46 326.63 o -5 21 1 710.21 732.21 154.25 o -3 21 1 14.11 41.78 29.28 o -1 21 1 622.38 652.88 65.40 o 1 21 1 823.74 843.77 85.63 o 3 21 1 184.81 203.78 42.57 o 5 21 1 512.04 528.35 82.79 o -2 22 1 1345.61 1461.29 111.17 o 0 22 1 3817.36 3883.99 177.82 o 2 22 1 3120.02 3269.45 166.73 o 4 22 1 684.23 796.81 99.44 o -1 23 1 3225.50 3406.92 171.87 o -12 0 2 1636.01 1711.06 150.26 o -10 0 2 816.11 746.74 92.41 o -8 0 2 23361.76 22105.26 298.89 o -6 0 2 730.37 679.12 39.29 o -4 0 2 681.14 715.03 33.10 o -2 0 2 27858.94 26909.83 448.42 o 0 0 2 2756.34 3175.30 56.89 o 2 0 2 2878.83 2735.30 62.59 o 4 0 2 39970.85 41514.13 284.09 o 6 0 2 755.78 728.11 59.70 o 8 0 2 2633.61 2619.49 117.63 o 10 0 2 4909.02 4956.14 229.17 o 12 0 2 670.18 642.11 114.45 o -13 1 2 2.84 28.74 25.12 o -11 1 2 382.60 422.38 54.72 o -9 1 2 1085.01 1028.63 59.26 o -7 1 2 318.90 368.42 24.00 o -5 1 2 55.62 88.22 13.76 o -3 1 2 407.16 393.57 21.09 o -1 1 2 2789.04 2998.44 38.07 o 1 1 2 302.20 386.24 25.51 o 3 1 2 126.67 143.18 15.59 o 5 1 2 4.99 15.08 12.85 o 7 1 2 2426.18 2476.44 77.21 o 9 1 2 101.93 93.47 28.75 o 11 1 2 95.16 90.79 32.63 o -12 2 2 199.46 308.98 54.30 o -10 2 2 795.35 766.45 66.25 o -8 2 2 23729.19 22791.28 187.78 o -6 2 2 358.99 343.52 22.15 o -4 2 2 2901.52 3048.04 43.89 o -2 2 2 64080.89 59870.97 468.52 o 0 2 2 773.55 749.45 22.23 o 2 2 2 1788.63 1610.34 33.89 o 4 2 2 21449.85 21367.60 140.91 o 6 2 2 414.31 421.61 34.49 o 8 2 2 4040.48 4073.04 113.96 o 10 2 2 1814.43 1913.66 101.50 o 12 2 2 971.68 957.46 135.41 o -13 3 2 54.16 100.49 37.10 o -11 3 2 2930.38 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