#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213684.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_2213684_Fobs loop_ _publ_author_name 'Wang, Yong-Jing' 'Zhao, Jun' 'Dang, Zhen-Hua' 'Xu, Li' _publ_section_title ; Bis(\m-2-hydroxybenzoato-\k^2^O:O')bis[(2,2'-bipyridine-\k^2^N,N')bis(2-hydroxybenzoato-\k^2^O,O')bismuth(III)] ; _journal_coeditor_code BT2330 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1770 _journal_page_last m1771 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.472 _cell_angle_gamma 90.000 _cell_length_a 21.4583 _cell_length_b 13.6698 _cell_length_c 21.6097 _exptl_crystal_F_000 3024.00 _reflns_d_resolution_high 0.8213 _[local]_cod_data_source_file bt2330Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 927.98 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 299055.78 254382.81 6369.64 o 4 0 0 534.92 773.98 51.27 o 6 0 0 45248.85 44451.85 1141.95 o 8 0 0 207722.80 199712.08 5032.53 o 10 0 0 97148.96 87720.40 2243.39 o 12 0 0 39051.39 40362.81 1073.32 o 14 0 0 15368.07 15375.44 477.12 o 16 0 0 56985.95 54981.64 1466.10 o 18 0 0 59319.13 57227.51 1538.04 o 20 0 0 11594.52 11522.90 449.01 o 22 0 0 17.89 231.53 229.05 o 1 1 0 441493.00 242212.16 12122.27 o 3 1 0 10268.55 11184.82 600.82 o 5 1 0 127453.63 129647.59 1921.71 o 7 1 0 167561.61 163125.70 2049.38 o 9 1 0 110208.06 103593.44 3480.63 o 11 1 0 45416.25 46894.18 870.63 o 13 1 0 544.61 486.48 257.99 o 15 1 0 37925.01 38204.22 736.72 o 17 1 0 67554.60 65853.23 1233.73 o 19 1 0 25444.08 26420.05 563.91 o 21 1 0 4634.30 4429.90 213.96 o 23 1 0 2883.80 3284.58 189.65 o 0 2 0 80775.27 65871.96 1683.58 o 2 2 0 206636.23 176576.28 8927.26 o 4 2 0 132837.42 126878.35 3896.21 o 6 2 0 86553.27 86970.00 986.30 o 8 2 0 159148.19 167209.41 2106.46 o 10 2 0 58414.93 58664.24 908.16 o 12 2 0 25313.86 26941.93 914.14 o 14 2 0 3453.27 3234.56 545.76 o 16 2 0 38798.79 37148.87 1498.94 o 18 2 0 35145.11 34908.85 568.99 o 20 2 0 8200.48 7920.46 210.35 o 22 2 0 59.37 63.68 168.79 o 1 3 0 21880.60 19656.73 785.11 o 3 3 0 10877.74 10351.22 294.09 o 5 3 0 9876.60 10377.61 169.59 o 7 3 0 32937.66 30369.82 440.92 o 9 3 0 76406.98 76832.18 879.21 o 11 3 0 23211.21 24055.89 291.73 o 13 3 0 233.85 96.61 102.29 o 15 3 0 9772.88 9583.81 352.26 o 17 3 0 13337.42 13242.44 297.71 o 19 3 0 8724.95 8202.52 207.41 o 21 3 0 41.16 102.41 244.05 o 0 4 0 29992.80 28498.40 789.69 o 2 4 0 56224.00 51553.85 2449.84 o 4 4 0 5028.43 5340.80 97.06 o 6 4 0 7976.92 9058.68 138.77 o 8 4 0 1242.45 1524.73 111.14 o 10 4 0 22873.84 25507.74 313.27 o 12 4 0 843.95 1036.11 80.09 o 14 4 0 838.71 826.01 146.75 o 16 4 0 1668.60 1743.84 159.45 o 18 4 0 1958.36 2232.63 127.78 o 20 4 0 544.55 494.18 186.25 o 22 4 0 87.51 340.07 167.37 o 1 5 0 16485.14 15511.29 341.76 o 3 5 0 9929.50 10797.98 296.83 o 5 5 0 24580.54 24949.90 622.67 o 7 5 0 7903.00 8439.62 143.03 o 9 5 0 6401.80 6274.25 207.44 o 11 5 0 8137.49 9266.10 164.29 o 13 5 0 7258.25 7301.97 168.54 o 15 5 0 18.71 110.32 76.37 o 17 5 0 1482.98 1453.41 119.63 o 19 5 0 10.46 114.53 193.05 o 21 5 0 380.02 80.23 176.78 o 0 6 0 196052.16 189899.22 4851.44 o 2 6 0 12523.08 12139.63 327.60 o 4 6 0 9797.62 11080.79 180.83 o 6 6 0 15101.69 15522.81 233.55 o 8 6 0 23922.29 25572.90 461.98 o 10 6 0 12943.46 13032.38 275.59 o 12 6 0 7408.84 7276.49 191.92 o 14 6 0 163.33 265.58 109.50 o 16 6 0 10009.84 9977.35 222.33 o 18 6 0 8900.47 8318.18 487.37 o 20 6 0 665.73 308.64 177.78 o 1 7 0 95799.27 90421.70 1679.21 o 3 7 0 16962.18 17626.40 293.40 o 5 7 0 5033.64 4556.81 150.15 o 7 7 0 45953.38 47122.24 634.63 o 9 7 0 44889.70 47184.84 569.63 o 11 7 0 14027.60 15144.03 266.03 o 13 7 0 21.99 -98.61 169.32 o 15 7 0 12164.30 12260.70 256.54 o 17 7 0 14974.69 15075.60 553.45 o 19 7 0 10608.41 10668.55 736.77 o 21 7 0 723.32 1839.99 235.43 o 0 8 0 62009.89 65284.03 1765.44 o 2 8 0 59900.57 59026.70 1135.42 o 4 8 0 3274.54 3312.01 109.80 o 6 8 0 22325.81 24415.44 495.00 o 8 8 0 82127.16 84624.99 1138.84 o 10 8 0 48817.22 53263.47 1074.66 o 12 8 0 1207.65 1308.28 100.14 o 14 8 0 13869.27 14545.62 349.94 o 16 8 0 25161.18 26720.47 1177.10 o 18 8 0 29530.43 29364.84 838.48 o 20 8 0 9898.12 10673.73 578.83 o 1 9 0 64646.08 63521.10 1223.68 o 3 9 0 16147.20 17546.69 424.81 o 5 9 0 369.81 493.47 197.89 o 7 9 0 58441.54 57895.15 779.64 o 9 9 0 71977.59 74668.14 1248.50 o 11 9 0 18043.05 19199.36 444.95 o 13 9 0 5.99 158.75 110.37 o 15 9 0 13993.65 14350.14 828.14 o 17 9 0 23621.75 23002.23 654.08 o 19 9 0 9246.01 9651.14 538.31 o 0 10 0 66546.41 69697.22 1907.67 o 2 10 0 45364.10 50906.05 1022.65 o 4 10 0 1923.66 2016.16 668.14 o 6 10 0 31939.81 33066.57 475.84 o 8 10 0 70653.18 72052.05 962.91 o 10 10 0 43255.52 45522.16 784.04 o 12 10 0 7309.19 7802.05 218.08 o 14 10 0 4915.24 5909.59 513.51 o 16 10 0 20753.01 20925.32 492.72 o 18 10 0 16803.81 17474.32 437.75 o 1 11 0 33972.74 37103.51 793.62 o 3 11 0 8935.63 9315.65 427.10 o 5 11 0 2996.49 3410.64 228.02 o 7 11 0 25692.65 26637.11 407.02 o 9 11 0 39277.90 42544.44 735.89 o 11 11 0 15041.60 15295.83 401.71 o 13 11 0 412.08 766.31 256.75 o 15 11 0 8346.95 8771.46 353.91 o 17 11 0 13022.99 13027.87 579.66 o 0 12 0 16364.94 17245.07 666.48 o 2 12 0 13108.12 14405.78 417.40 o 4 12 0 1602.54 1653.72 257.58 o 6 12 0 2065.07 2440.73 226.86 o 8 12 0 13789.49 14357.67 353.00 o 10 12 0 14451.52 15013.24 288.87 o 12 12 0 2033.28 2276.87 574.28 o 14 12 0 1142.05 1150.81 194.68 o 16 12 0 7730.47 7596.76 445.70 o 1 13 0 6329.42 6508.06 456.45 o 3 13 0 5722.15 5835.42 309.47 o 5 13 0 179.73 -63.42 194.89 o 7 13 0 1454.85 2052.31 433.71 o 9 13 0 3307.88 3524.68 197.52 o 11 13 0 2843.47 2851.65 180.23 o 13 13 0 379.69 198.59 148.22 o 0 14 0 250.12 1015.44 336.55 o 2 14 0 304.76 655.13 564.78 o 4 14 0 4.63 -212.17 212.17 o 6 14 0 133.86 212.62 233.53 o 8 14 0 90.87 299.21 210.19 o 10 14 0 398.34 76.60 239.66 o 12 14 0 155.08 -581.31 581.31 o 1 15 0 323.39 889.70 279.77 o 3 15 0 184.13 102.67 250.79 o 5 15 0 13.73 -143.29 476.71 o 7 15 0 419.71 942.33 651.19 o 9 15 0 1349.33 467.66 444.05 o 0 16 0 4361.52 5302.93 491.18 o 2 16 0 4002.42 4302.50 357.84 o 4 16 0 203.25 212.93 271.22 o 6 16 0 631.93 471.71 266.91 o -23 1 1 1762.21 1903.10 264.39 o -21 1 1 1398.70 984.49 287.35 o -19 1 1 1956.86 1920.93 166.38 o -17 1 1 1220.39 1229.88 131.71 o -15 1 1 4652.28 4198.07 162.24 o -13 1 1 18541.05 19887.63 405.77 o -11 1 1 4690.64 4139.53 131.90 o -9 1 1 4116.46 4467.63 87.83 o -7 1 1 3152.27 3579.43 178.96 o -5 1 1 319852.09 318117.22 7400.86 o -3 1 1 52044.07 56177.03 734.38 o -1 1 1 40268.66 34389.60 2412.39 o 1 1 1 125.31 1284.75 114.34 o 3 1 1 30304.22 33228.64 672.71 o 5 1 1 16819.39 17697.76 469.42 o 7 1 1 35877.41 33518.75 431.26 o 9 1 1 10.04 936.94 403.66 o 11 1 1 2047.65 1876.91 248.90 o 13 1 1 21662.45 20910.50 427.12 o 15 1 1 7583.54 7203.35 207.96 o 17 1 1 81.49 335.72 107.00 o 19 1 1 36.66 -284.45 284.45 o 21 1 1 870.72 699.51 435.04 o -22 2 1 13228.63 13653.73 375.25 o -20 2 1 10458.27 10404.81 295.19 o -18 2 1 5296.91 5597.90 206.90 o -16 2 1 1056.75 1001.54 210.45 o -14 2 1 25733.46 25978.94 938.95 o -12 2 1 62204.54 63117.86 1231.28 o -10 2 1 19019.05 19295.36 260.48 o -8 2 1 13130.14 15084.30 270.07 o -6 2 1 302797.25 282677.69 4890.46 o -4 2 1 7205.96 7423.41 118.03 o -2 2 1 73772.97 74175.21 1540.97 o 0 2 1 1248.11 1392.42 42.20 o 2 2 1 68495.88 67167.46 983.52 o 4 2 1 157340.72 152308.28 2680.32 o 6 2 1 168074.89 166899.25 2889.33 o 8 2 1 525.05 684.10 84.34 o 10 2 1 934.67 569.97 195.62 o 12 2 1 63679.65 61224.73 1499.20 o 14 2 1 47102.95 46473.45 934.21 o 16 2 1 18066.10 16825.26 390.14 o 18 2 1 270.15 214.58 191.49 o 20 2 1 1341.39 1416.24 134.62 o 22 2 1 10997.73 10598.33 497.41 o -23 3 1 13795.02 13291.52 682.19 o -21 3 1 22484.19 22172.61 748.23 o -19 3 1 13808.92 13546.55 275.87 o -17 3 1 98.39 46.63 76.09 o -15 3 1 26591.91 26131.25 429.99 o -13 3 1 115125.55 114743.50 1712.97 o -11 3 1 116237.73 113951.09 1294.86 o -9 3 1 2703.19 2617.03 121.57 o -7 3 1 128885.73 125941.25 2303.81 o -5 3 1 43477.23 44683.24 911.76 o -3 3 1 12741.48 13238.72 196.81 o -1 3 1 282809.72 255147.11 3707.12 o 1 3 1 34165.65 35680.59 541.03 o 3 3 1 150325.47 149536.00 1907.27 o 5 3 1 216005.88 202078.22 4399.34 o 7 3 1 231231.59 228533.41 3728.55 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