#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/56/2225679.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_2225679_Fobs loop_ _publ_author_name 'Wang, Suna' 'Yang, Yan' 'Li, Dacheng' 'Dou, Jianmin' 'Wang, Daqi' _publ_section_title ; Bis(4,4'-bipyridyl)bis{2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-ylsulfanyl]acetato}zinc(II) ; _journal_coeditor_code RN2067 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m370 _journal_page_last m371 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.518 _cell_angle_beta 105.802 _cell_angle_gamma 98.805 _cell_length_a 8.6025 _cell_length_b 8.7606 _cell_length_c 15.3187 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file rn2067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.16 _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' 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 1 0 0 2321.17 2516.08 75.54 o 2 0 0 8047.26 9337.53 68.77 o 3 0 0 34.57 36.62 4.06 o 4 0 0 165.27 231.44 25.72 o 5 0 0 1488.13 1369.98 38.45 o 6 0 0 1015.43 983.35 36.28 o 7 0 0 270.66 244.21 20.58 o 8 0 0 191.62 170.03 18.95 o 9 0 0 157.24 126.17 18.95 o -9 1 0 306.80 341.68 28.16 o -8 1 0 233.11 222.55 21.12 o -7 1 0 55.72 46.03 11.37 o -6 1 0 629.30 599.98 28.16 o -5 1 0 335.52 363.88 20.04 o -4 1 0 1348.12 1410.05 34.11 o -3 1 0 2602.12 2828.22 41.70 o -2 1 0 487.11 630.84 16.24 o -1 1 0 1584.77 1612.03 18.95 o 0 1 0 2530.54 2471.92 22.74 o 1 1 0 15959.81 16740.23 216.86 o 2 1 0 440.23 474.15 17.66 o 3 1 0 2109.51 2300.58 104.33 o 4 1 0 1541.07 1584.50 100.99 o 5 1 0 158.69 154.00 9.76 o 6 1 0 4.28 6.50 4.21 o 7 1 0 6.89 10.83 7.04 o 8 1 0 20.28 30.32 10.83 o 9 1 0 502.80 470.02 33.57 o -9 2 0 260.05 264.79 24.91 o -8 2 0 87.17 91.51 15.16 o -7 2 0 1.17 4.33 4.87 o -6 2 0 147.85 144.58 14.62 o -5 2 0 627.01 606.47 25.45 o -4 2 0 1986.72 2199.55 42.78 o -3 2 0 349.44 340.60 14.62 o -2 2 0 1069.57 1081.36 21.66 o -1 2 0 1766.58 1811.84 22.20 o 0 2 0 986.69 977.07 10.93 o 1 2 0 6884.13 4248.55 2103.62 o 2 2 0 322.76 430.98 14.15 o 3 2 0 376.69 387.62 19.42 o 4 2 0 914.42 1013.02 52.10 o 5 2 0 2.67 6.34 3.77 o 6 2 0 953.34 911.50 94.49 o 7 2 0 47.72 53.07 8.56 o 8 2 0 8.24 7.08 5.71 o 9 2 0 671.83 649.79 40.07 o -9 3 0 227.62 223.64 22.74 o -8 3 0 548.28 546.37 32.49 o -7 3 0 253.78 244.21 20.58 o -6 3 0 437.30 447.27 24.37 o -5 3 0 1323.09 1440.37 39.53 o -4 3 0 75.11 100.72 9.75 o -3 3 0 2165.53 2213.63 37.90 o -2 3 0 14.97 23.28 3.79 o -1 3 0 66.46 58.48 5.96 o 0 3 0 2679.39 2544.53 64.98 o 1 3 0 6.89 5.79 1.43 o 2 3 0 782.09 855.25 29.04 o 3 3 0 131.93 136.37 7.42 o 4 3 0 291.29 299.87 18.10 o 5 3 0 586.43 538.84 41.42 o 6 3 0 68.04 56.78 8.40 o 7 3 0 9.69 5.14 4.98 o 8 3 0 31.51 30.35 8.01 o -9 4 0 186.47 223.64 22.74 o -8 4 0 242.62 259.38 23.28 o -7 4 0 11.38 18.95 7.58 o -6 4 0 7.69 8.12 5.41 o -5 4 0 501.04 518.21 23.83 o -4 4 0 1806.83 1922.84 41.15 o -3 4 0 1.58 3.25 2.71 o -2 4 0 5.44 2.03 1.39 o -1 4 0 170.77 212.40 11.37 o 0 4 0 816.77 794.80 13.53 o 1 4 0 9370.60 9296.91 77.60 o 2 4 0 255.34 155.19 86.07 o 3 4 0 331.64 336.45 19.23 o 4 4 0 1185.60 1239.26 105.86 o 5 4 0 602.30 627.90 64.44 o 6 4 0 62.77 73.73 11.37 o 7 4 0 51.82 43.12 8.85 o 8 4 0 64.72 46.10 9.76 o -9 5 0 16.93 17.87 9.21 o -8 5 0 12.67 3.79 5.96 o -7 5 0 187.28 178.15 17.87 o -6 5 0 72.95 91.51 13.00 o -5 5 0 2573.54 2711.80 55.23 o -4 5 0 1.46 -0.54 2.71 o -3 5 0 36.24 27.96 4.55 o -2 5 0 946.16 902.42 34.66 o -1 5 0 29.39 33.56 3.90 o 0 5 0 2107.04 2101.75 37.63 o 1 5 0 2143.09 2017.53 22.02 o 2 5 0 117.70 95.68 5.63 o 3 5 0 177.79 73.47 99.36 o 4 5 0 278.40 260.91 31.68 o 5 5 0 51.66 51.98 12.45 o 6 5 0 434.49 475.43 31.95 o 7 5 0 13.76 9.21 9.21 o -9 6 0 22.67 26.53 10.83 o -8 6 0 259.62 311.90 25.45 o -7 6 0 622.39 706.11 34.66 o -6 6 0 6.90 7.58 5.96 o -5 6 0 442.37 452.64 47.92 o -4 6 0 369.22 343.89 26.26 o -3 6 0 622.06 612.34 47.92 o -2 6 0 445.18 457.64 13.90 o -1 6 0 260.89 275.08 17.33 o 0 6 0 455.03 416.41 20.04 o 1 6 0 171.04 141.87 9.24 o 2 6 0 8.22 2.17 4.33 o 3 6 0 3.25 3.25 4.87 o 4 6 0 180.99 209.02 20.58 o 5 6 0 123.75 141.33 18.95 o 6 6 0 0.91 6.50 8.66 o -8 7 0 37.52 34.96 10.83 o -7 7 0 303.08 312.67 17.78 o -6 7 0 108.64 105.95 23.01 o -5 7 0 19.52 20.04 8.12 o -4 7 0 238.60 257.21 20.58 o -3 7 0 56.28 53.61 10.83 o -2 7 0 298.50 266.96 18.95 o -1 7 0 27.42 30.32 8.12 o 0 7 0 67.93 60.71 7.63 o 1 7 0 999.95 929.20 38.99 o 2 7 0 34.72 41.70 10.83 o 3 7 0 264.64 192.77 20.04 o 4 7 0 70.06 86.10 16.24 o 5 7 0 2.81 -2.17 7.58 o -7 8 0 161.68 152.70 21.66 o -6 8 0 51.72 37.90 11.91 o -5 8 0 56.37 51.98 12.45 o -4 8 0 322.82 335.18 24.91 o -3 8 0 620.57 627.05 32.49 o -2 8 0 72.13 73.10 12.45 o -1 8 0 378.66 359.55 22.74 o 0 8 0 30.36 17.89 5.46 o 1 8 0 925.41 865.85 40.61 o 2 8 0 343.54 340.06 26.53 o 3 8 0 82.87 66.60 15.16 o 4 8 0 110.48 108.84 18.95 o -6 9 0 60.03 46.57 13.00 o -5 9 0 22.74 24.37 9.75 o -4 9 0 288.68 325.44 25.99 o -3 9 0 6.58 14.08 7.58 o -2 9 0 114.10 112.63 15.70 o -1 9 0 253.52 231.22 20.04 o 0 9 0 49.41 34.11 11.37 o 1 9 0 73.28 91.51 16.79 o 2 9 0 460.19 466.77 33.57 o -4 10 0 69.05 77.98 16.24 o -3 10 0 58.57 60.11 14.62 o -2 10 0 80.66 105.05 16.79 o -1 10 0 487.63 433.74 32.49 o 0 10 0 25.60 25.99 10.83 o 0 -10 1 3.05 9.75 8.12 o 1 -10 1 140.17 160.28 21.12 o 3 -10 1 1.89 0.54 5.41 o 4 -10 1 0.42 -2.17 4.87 o -3 -9 1 55.29 64.98 16.24 o -2 -9 1 74.77 53.07 14.08 o -1 -9 1 61.04 50.90 13.54 o 0 -9 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-6 1 813.20 852.85 35.20 o -1 -6 1 639.08 676.73 30.87 o 0 -6 1 54.95 41.98 4.77 o 1 -6 1 154.38 144.98 7.93 o 2 -6 1 1233.48 1256.77 57.40 o 3 -6 1 2567.19 2658.51 160.55 o 4 -6 1 2.53 2.17 3.79 o 5 -6 1 15.28 11.37 5.41 o 6 -6 1 2268.79 2530.40 61.19 o 7 -6 1 291.22 320.02 24.37 o 8 -6 1 5.31 0.00 4.87 o -7 -5 1 29.59 27.07 12.45 o -6 -5 1 54.75 63.64 9.48 o -5 -5 1 135.82 133.74 17.06 o -4 -5 1 279.51 277.98 37.09 o -3 -5 1 1502.64 1385.40 128.60 o -2 -5 1 172.68 82.73 53.38 o -1 -5 1 16.13 15.32 2.77 o 0 -5 1 388.72 379.23 11.64 o 1 -5 1 3.69 0.68 1.62 o 2 -5 1 278.13 239.88 13.00 o 3 -5 1 3426.00 3434.70 53.07 o 4 -5 1 119.70 137.00 11.91 o 5 -5 1 363.08 349.26 20.58 o 6 -5 1 552.42 595.10 29.78 o 7 -5 1 426.35 479.22 28.70 o 8 -5 1 2.91 0.54 5.41 o 9 -5 1 1.87 3.79 7.58 o -8 -4 1 0.49 2.82 5.71 o -7 -4 1 267.57 269.16 19.76 o -6 -4 1 155.09 148.63 19.76 o -5 -4 1 1607.02 1577.78 152.97 o -4 -4 1 1.44 2.96 3.11 o -3 -4 1 68.19 73.22 4.69 o -2 -4 1 2721.56 2646.93 90.13 o -1 -4 1 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196.56 20.04 o -7 4 1 470.39 535.54 29.24 o -6 4 1 1138.27 1240.02 40.07 o -5 4 1 1084.38 1106.81 34.11 o -4 4 1 1856.46 2039.27 40.61 o -3 4 1 27.80 35.00 4.29 o -2 4 1 2348.56 2630.30 148.10 o -1 4 1 3039.82 2812.58 99.91 o 0 4 1 170.94 213.12 6.71 o 1 4 1 746.25 755.37 12.14 o 2 4 1 6545.58 6772.74 177.47 o 3 4 1 29.72 32.37 4.00 o 4 4 1 7.99 7.68 3.69 o 5 4 1 2026.59 1948.65 106.13 o 6 4 1 2.59 -1.68 3.62 o 7 4 1 234.24 229.09 15.80 o -9 5 1 9.36 11.91 8.66 o -8 5 1 325.31 360.63 25.99 o -7 5 1 175.35 174.90 17.33 o -6 5 1 184.52 175.99 15.70 o -5 5 1 1473.88 1536.91 101.80 o -4 5 1 1125.94 1073.34 74.18 o -3 5 1 1002.56 1156.04 62.00 o -2 5 1 861.68 854.70 49.28 o -1 5 1 1663.33 1665.06 43.86 o 0 5 1 667.75 700.67 13.42 o 1 5 1 2.58 1.37 2.47 o 2 5 1 3.75 2.71 4.60 o 3 5 1 346.26 370.92 23.83 o 4 5 1 1343.65 1439.83 48.73 o 5 5 1 366.69 414.24 28.16 o 6 5 1 236.50 239.88 23.28 o 7 5 1 0.73 1.08 8.12 o -9 6 1 27.04 29.02 8.93 o -8 6 1 0.53 1.18 4.16 o -7 6 1 66.80 72.60 12.45 o -6 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