#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211442.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_2211442_Fobs loop_ _publ_author_name 'Wang, Huan-Yu' 'Gao, Shan' 'Zhao, Jing-Gui' 'Ng, Seik Weng' _publ_section_title ; Poly[(\m~2~-4,4'-bipyridine)tris[\m~4~-(E)-4,4'-(ethene-1,2-diyl)dibenzoato]zinc(II)] ; _journal_coeditor_code HG2126 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3298 _journal_page_last m3300 _journal_volume 62 _journal_year 2006 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.1337 _cell_length_b 16.1337 _cell_length_c 18.1619 _exptl_crystal_F_000 1758.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file hg2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 538.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 3 0 290296.13 369063.63 2713.83 o -2 4 0 44725.02 40416.38 300.40 o -4 5 0 13313.38 12397.65 152.05 o -1 5 0 26079.15 23725.10 223.69 o -3 6 0 11730.77 9403.32 128.93 o 0 6 0 33720.46 32334.26 268.48 o -5 7 0 19552.60 17355.63 214.37 o -2 7 0 31790.59 29086.68 250.36 o -7 8 0 42493.13 43773.88 382.79 o -4 8 0 50700.47 47011.92 401.61 o -1 8 0 40552.70 41830.76 392.08 o -6 9 0 18010.12 16382.54 212.24 o -3 9 0 18554.20 17603.96 203.08 o 0 9 0 14228.16 15628.37 212.03 o -8 10 0 14423.42 14315.53 190.34 o -5 10 0 27265.94 24729.84 299.77 o -2 10 0 33943.76 33754.07 372.50 o -10 11 0 14072.04 13862.34 229.30 o -7 11 0 21307.50 19742.51 235.74 o -4 11 0 12493.84 11245.88 205.91 o -1 11 0 2797.25 3219.90 127.93 o -9 12 0 7501.01 8053.44 152.99 o -6 12 0 13775.65 12846.22 194.34 o -3 12 0 5495.26 5832.36 146.50 o 0 12 0 2416.36 2829.48 126.93 o -11 13 0 1355.30 1848.16 157.65 o -8 13 0 9674.85 9162.66 188.00 o -5 13 0 10736.88 9855.83 213.70 o -2 13 0 6454.96 6608.42 164.61 o -13 14 0 3297.69 3973.61 180.80 o -10 14 0 8666.58 8984.38 221.59 o -7 14 0 8190.87 7795.99 196.95 o -4 14 0 3274.37 3470.37 202.28 o -1 14 0 3521.33 4357.51 162.81 o -12 15 0 1682.40 1876.43 177.41 o -9 15 0 4757.97 5174.98 191.13 o -6 15 0 4556.79 4950.09 211.86 o -3 15 0 2596.53 3371.18 149.60 o 0 15 0 1858.62 2909.17 169.67 o -14 16 0 1259.92 978.03 368.93 o -11 16 0 830.87 967.38 104.92 o -8 16 0 2915.19 3286.64 167.29 o -5 16 0 2074.15 2104.42 274.28 o -2 16 0 1849.94 2.11 126.97 o -16 17 0 1118.38 168.80 109.65 o -13 17 0 1303.80 1288.79 300.79 o -10 17 0 2702.98 1972.20 455.57 o -7 17 0 1695.86 964.92 365.67 o -4 17 0 1505.57 -6.93 140.29 o -1 17 0 1187.46 721.47 329.69 o -15 18 0 917.93 175.83 184.95 o -12 18 0 763.27 849.40 252.17 o -9 18 0 1741.61 2097.51 334.93 o -6 18 0 1305.56 855.49 374.77 o -3 18 0 900.08 230.07 170.40 o 0 18 0 607.34 643.85 248.08 o -17 19 0 353.86 55.76 141.39 o -14 19 0 355.19 388.44 221.22 o -11 19 0 595.48 399.87 139.84 o -8 19 0 630.91 360.43 130.57 o -5 19 0 149.71 63.73 147.53 o -2 19 0 293.58 209.28 159.62 o -13 20 0 240.07 618.94 230.50 o -10 20 0 688.40 992.23 211.05 o -7 20 0 257.87 77.30 157.97 o -3 2 1 7109.74 6698.07 72.60 o 0 2 1 36150.36 35749.42 211.74 o -5 3 1 7578.23 6628.91 127.68 o -2 3 1 22788.44 20663.30 174.80 o 1 3 1 8513.52 7002.55 97.14 o -7 4 1 7432.26 7260.47 124.97 o -4 4 1 16769.12 14936.74 153.31 o -1 4 1 1693.59 1209.53 52.47 o 2 4 1 13921.11 11635.13 159.67 o -9 5 1 3993.00 4037.31 100.67 o -6 5 1 4913.38 4398.95 98.32 o -3 5 1 11473.90 12375.34 130.64 o 0 5 1 9975.95 7841.71 117.01 o 3 5 1 14467.59 13334.89 159.69 o -11 6 1 1341.30 1644.33 118.57 o -8 6 1 18586.32 18415.27 200.41 o -5 6 1 2299.46 1942.04 90.54 o -2 6 1 1489.06 1206.13 54.83 o 1 6 1 14756.90 11635.61 160.57 o 4 6 1 3649.24 3325.59 86.05 o -13 7 1 1889.71 2642.82 153.72 o -10 7 1 4647.93 5207.91 111.49 o -7 7 1 4657.59 4468.28 96.52 o -4 7 1 54.03 53.27 39.62 o -1 7 1 4722.88 3421.00 98.05 o 2 7 1 1541.16 1277.06 77.55 o 5 7 1 3785.29 4037.78 126.11 o -15 8 1 424.31 581.17 110.29 o -12 8 1 2784.88 3322.39 152.61 o -9 8 1 8197.46 7729.57 134.36 o -6 8 1 15572.91 15108.14 198.01 o -3 8 1 10542.58 10962.74 133.24 o 0 8 1 15982.77 14712.15 189.05 o 3 8 1 2374.16 2220.64 84.13 o 6 8 1 1088.79 1499.35 88.55 o -17 9 1 158.33 232.41 111.77 o -14 9 1 572.42 684.65 133.87 o -11 9 1 1212.99 1207.83 107.13 o -8 9 1 5669.28 5601.76 134.41 o -5 9 1 17894.37 20166.28 235.92 o -2 9 1 14184.34 13657.73 216.41 o 1 9 1 1731.37 1390.07 90.38 o 4 9 1 1321.44 1637.58 89.16 o 7 9 1 159.43 211.94 119.55 o -19 10 1 69.36 96.00 138.96 o -16 10 1 138.31 166.35 127.36 o -13 10 1 2815.20 3106.56 145.46 o -10 10 1 3674.02 3369.27 115.55 o -7 10 1 5225.99 5503.42 131.39 o -4 10 1 9301.81 9990.49 148.08 o -1 10 1 3147.59 3024.72 107.33 o 2 10 1 4101.37 4209.12 161.26 o 5 10 1 2623.41 3610.34 170.14 o 8 10 1 481.85 296.53 159.68 o -18 11 1 43.99 86.87 106.69 o -15 11 1 157.52 147.77 105.00 o -12 11 1 1230.59 897.63 124.03 o -9 11 1 3031.37 2897.79 125.90 o -6 11 1 11143.76 12065.07 179.25 o -3 11 1 1498.74 1594.22 96.88 o 0 11 1 260.82 199.46 80.36 o 3 11 1 904.71 1104.36 103.51 o 6 11 1 386.21 284.94 147.15 o 9 11 1 228.58 246.81 156.29 o -20 12 1 191.01 175.71 143.87 o -17 12 1 201.16 85.18 119.02 o -14 12 1 1055.18 838.56 128.50 o -11 12 1 148.12 359.69 98.57 o -8 12 1 4440.80 5242.36 161.41 o -5 12 1 5427.03 6419.80 155.10 o -2 12 1 72.35 10.70 73.66 o 1 12 1 58.59 65.45 85.53 o 4 12 1 86.04 110.66 52.15 o 7 12 1 73.09 278.38 135.41 o -19 13 1 43.53 62.04 156.79 o -16 13 1 1160.14 803.40 257.97 o -13 13 1 2382.44 2079.77 123.49 o -10 13 1 1006.19 815.39 87.78 o -7 13 1 1371.37 1850.97 118.46 o -4 13 1 389.84 548.19 109.49 o -1 13 1 961.93 1137.03 111.30 o 2 13 1 732.19 576.36 104.80 o 5 13 1 210.61 59.35 113.20 o -18 14 1 113.89 64.21 140.04 o -15 14 1 653.35 325.91 169.10 o -12 14 1 305.20 235.28 76.96 o -9 14 1 892.06 894.42 93.41 o -6 14 1 1204.63 1548.51 98.46 o -3 14 1 152.79 154.74 69.15 o 0 14 1 802.72 668.97 150.16 o 3 14 1 616.07 364.56 106.82 o 6 14 1 46.52 157.56 149.88 o -20 15 1 56.11 150.70 141.93 o -17 15 1 431.07 30.33 107.08 o -14 15 1 573.96 408.61 120.88 o -11 15 1 19.77 -42.73 79.46 o -8 15 1 1259.59 1603.10 130.78 o -5 15 1 475.14 446.49 133.25 o -2 15 1 514.51 364.93 99.87 o 1 15 1 320.11 137.65 113.14 o 4 15 1 95.75 146.44 152.90 o -19 16 1 34.93 14.30 125.18 o -16 16 1 516.62 349.31 130.78 o -13 16 1 248.53 65.88 86.97 o -10 16 1 28.87 55.27 77.79 o -7 16 1 116.59 122.52 121.19 o -4 16 1 511.27 441.15 152.94 o -1 16 1 819.78 241.14 157.63 o 2 16 1 252.84 282.44 137.03 o -18 17 1 326.14 229.11 159.22 o -15 17 1 568.70 361.56 165.89 o -12 17 1 98.63 113.61 71.66 o -9 17 1 314.62 482.72 140.85 o -6 17 1 337.74 378.19 152.51 o -3 17 1 264.64 282.01 165.77 o 0 17 1 469.37 143.12 122.63 o -17 18 1 277.78 499.00 210.85 o -14 18 1 384.83 204.45 132.58 o -11 18 1 153.17 99.13 68.19 o -8 18 1 507.51 735.02 178.04 o -5 18 1 463.72 435.39 179.55 o -2 18 1 585.01 246.85 189.32 o -16 19 1 212.73 231.31 136.04 o -13 19 1 91.99 121.46 117.73 o -10 19 1 215.10 356.58 158.47 o -7 19 1 138.62 231.62 163.21 o -4 19 1 103.56 67.79 150.94 o -15 20 1 115.88 87.40 162.33 o -12 20 1 121.57 127.33 130.72 o -9 20 1 203.06 479.73 147.21 o -6 20 1 7.03 76.29 138.06 o -2 2 2 3576.85 2629.02 42.85 o 1 2 2 1262.52 1318.52 35.33 o -4 3 2 1523.46 1184.03 64.34 o -1 3 2 6659.41 7356.76 90.00 o 2 3 2 3466.59 3506.80 92.77 o -6 4 2 396.02 447.41 53.20 o -3 4 2 107821.59 116392.16 886.45 o 0 4 2 1637.53 2074.26 68.24 o 3 4 2 43.10 64.49 15.12 o -8 5 2 166.07 121.58 62.23 o -5 5 2 4690.54 6200.43 115.25 o -2 5 2 927.07 1034.28 53.63 o 1 5 2 692.28 1033.72 65.24 o 4 5 2 3327.28 2795.11 53.69 o -10 6 2 221.86 327.07 82.40 o -7 6 2 6898.50 7873.94 118.86 o -4 6 2 3068.53 4357.08 100.26 o -1 6 2 70.09 17.44 47.47 o 2 6 2 601.75 555.04 67.89 o 5 6 2 28.66 -47.06 61.72 o -12 7 2 327.16 506.32 99.94 o -9 7 2 824.13 883.67 71.91 o -6 7 2 32987.43 34510.35 323.56 o -3 7 2 25877.85 27455.67 257.82 o 0 7 2 5392.37 4302.23 102.36 o 3 7 2 1971.93 1920.38 67.59 o 6 7 2 0.67 112.98 101.85 o -14 8 2 333.88 170.56 97.52 o -11 8 2 956.12 882.06 73.93 o -8 8 2 1742.19 2395.62 101.00 o -5 8 2 1054.97 872.14 72.94 o -2 8 2 339.09 330.61 56.55 o 1 8 2 6421.04 5882.35 142.95 o 4 8 2 29.81 43.30 41.62 o 7 8 2 206.76 343.44 109.61 o -16 9 2 329.46 335.19 109.06 o -13 9 2 147.75 279.53 131.70 o -10 9 2 467.03 595.99 88.89 o -7 9 2 168.41 366.08 73.73 o -4 9 2 3017.83 2508.69 117.48 o -1 9 2 787.56 924.34 82.20 o 2 9 2 913.22 1073.33 92.44 o 5 9 2 7.75 103.77 122.19 o 8 9 2 166.68 202.11 110.62 o -18 10 2 244.90 46.67 111.84 o -15 10 2 195.15 84.36 107.25 o -12 10 2 1648.20 1795.36 84.29 o -9 10 2 880.30 909.71 89.31 o -6 10 2 332.36 210.50 74.27 o -3 10 2 564.42 649.10 59.64 o 0 10 2 427.20 353.38 81.79 o 3 10 2 349.99 273.25 59.16 o 6 10 2 31.97 -1.44 84.06 o 9 10 2 4.14 -13.07 118.41 o -20 11 2 4.96 124.09 145.63 o -17 11 2 389.66 48.94 104.69 o -14 11 2 321.66 223.73 71.40 o -11 11 2 2891.67 3101.03 127.89 o -8 11 2 81.28 81.43 69.95 o -5 11 2 1415.00 1366.54 106.19 o -2 11 2 2770.09 2889.70 122.10 o 1 11 2 319.35 331.28 99.97 o 4 11 2 17.34 94.87 46.70 o 7 11 2 0.09 65.55 99.35 o -19 12 2 115.76 78.27 125.52 o -16 12 2 77.44 60.20 109.68 o -13 12 2 30.06 29.55 69.10 o -10 12 2 161.59 232.46 93.14 o -7 12 2 370.48 334.43 69.98 o -4 12 2 0.96 60.05 61.83 o -1 12 2 1095.00 1156.61 101.86 o 2 12 2 303.13 378.05 123.32 o 5 12 2 2.25 126.81 113.15 o 8 12 2 12.35 79.23 153.54 o -18 13 2 2.43 -44.24 121.60 o -15 13 2 178.29 239.43 102.12 o -12 13 2 178.19 234.24 89.17 o -9 13 2 34.53 -23.99 62.65 o -6 13 2 0.64 89.34 79.94 o -3 13 2 721.00 790.16 92.20 o 0 13 2 18.32 89.67 107.81 o 3 13 2 8.90 110.50 112.13 o 6 13 2 23.12 98.70 177.80 o -20 14 2 12.25 78.59 136.98 o -17 14 2 13.62 165.31 133.50 o -14 14 2 33.66 47.16 94.34 o -11 14 2 1172.57 905.58 95.64 o -8 14 2 153.66 266.86 90.73 o -5 14 2 209.98 222.26 83.19 o -2 14 2 112.84 187.25 82.20 o 1 14 2 22.45 -22.03 73.45 o 4 14 2 6.59 197.18 181.26 o -19 15 2 91.84 189.44 151.25 o -16 15 2 5.02 -46.75 89.02 o -13 15 2 11.01 35.95 78.84 o -10 15 2 107.76 140.85 71.02 o -7 15 2 2.50 92.91 66.20 o -4 15 2 2.19 138.57 123.72 o -1 15 2 24.31 8.79 74.46 o 2 15 2 6.33 -21.81 99.66 o 5 15 2 4.60 159.33 144.41 o -18 16 2 1.80 -144.78 144.78 o -15 16 2 14.97 96.40 81.22 o -12 16 2 233.63 95.06 91.22 o -9 16 2 371.65 344.28 121.11 o -6 16 2 66.74 31.30 90.24 o -3 16 2 22.24 -4.39 71.90 o 0 16 2 1.80 -75.02 117.54 o 3 16 2 18.49 249.02 139.53 o -17 17 2 2.18 10.61 134.54 o -14 17 2 0.33 1.59 92.86 o -11 17 2 542.07 430.41 141.54 o -8 17 2 41.79 4.56 149.59 o -5 17 2 3.74 135.40 154.34 o -2 17 2 0.26 -7.73 90.73 o 1 17 2 21.06 -48.53 123.35 o -16 18 2 0.73 -31.91 66.74 o -13 18 2 36.08 88.80 92.17 o -10 18 2 34.10 -45.25 79.39 o -7 18 2 18.84 133.81 135.01 o -4 18 2 4.66 -53.87 119.42 o -1 18 2 52.56 -67.29 119.12 o -15 19 2 0.22 7.90 133.80 o -12 19 2 4.74 39.57 108.21 o -9 19 2 2.48 -35.30 112.81 o -6 19 2 11.35 -74.17 120.17 o -3 19 2 0.76 128.08 147.02 o -14 20 2 1.14 118.57 176.40 o -11 20 2 4.77 148.82 163.17 o -8 20 2 0.86 -60.56 156.70 o -5 20 2 25.08 155.01 163.07 o 0 0 3 1127.50 976.19 36.36 o 1 1 3 16527.82 14288.54 96.14 o -1 2 3 128703.28 143770.66 821.38 o 2 2 3 1745.06 1669.49 44.33 o -3 3 3 4574.14 4565.30 77.73 o 0 3 3 3180.41 2917.96 56.74 o 3 3 3 644.74 912.94 58.63 o -5 4 3 5699.78 5385.72 124.56 o -2 4 3 8322.43 7951.23 124.23 o 1 4 3 798.90 654.76 41.67 o 4 4 3 2162.12 2537.75 92.47 o -7 5 3 4351.12 3927.08 70.53 o -4 5 3 19702.24 15808.29 189.19 o -1 5 3 1696.72 1611.67 68.19 o 2 5 3 604.84 396.36 56.39 o 5 5 3 346.00 207.86 65.39 o -9 6 3 1236.19 1341.26 79.66 o -6 6 3 18730.09 18094.66 221.48 o -3 6 3 26.94 -5.54 43.30 o 0 6 3 415.31 352.11 52.68 o 3 6 3 2234.32 2830.61 93.88 o 6 6 3 1549.51 1497.96 140.17 o -11 7 3 305.54 365.73 88.82 o -8 7 3 10946.85 10764.29 159.68 o -5 7 3 3669.31 3973.92 80.65 o -2 7 3 6271.58 6751.06 108.09 o 1 7 3 9340.13 9227.71 139.50 o 4 7 3 896.97 988.30 107.77 o 7 7 3 418.28 543.39 116.89 o -13 8 3 27.94 33.71 89.54 o -10 8 3 721.09 648.26 68.71 o -7 8 3 13082.08 10724.51 177.93 o -4 8 3 936.29 1178.83 80.15 o -1 8 3 1916.32 2173.15 84.09 o 2 8 3 685.11 926.54 96.36 o 5 8 3 15.23 94.86 102.07 o 8 8 3 181.30 286.86 101.25 o -15 9 3 182.24 161.79 93.49 o -12 9 3 2219.30 2399.80 124.44 o -9 9 3 1929.30 1760.03 101.98 o -6 9 3 57.10 35.56 53.26 o -3 9 3 354.36 419.91 56.37 o 0 9 3 9308.42 9044.02 183.56 o 3 9 3 1020.14 847.20 83.97 o 6 9 3 365.73 319.78 101.33 o 9 9 3 200.63 178.09 161.40 o -17 10 3 368.56 136.42 129.09 o -14 10 3 550.22 593.52 127.35 o -11 10 3 1350.90 1257.10 99.52 o -8 10 3 212.62 296.19 73.80 o -5 10 3 101.63 155.86 74.20 o -2 10 3 3573.56 3664.06 120.83 o 1 10 3 456.36 354.95 87.36 o 4 10 3 1.78 65.86 90.15 o 7 10 3 6.82 76.39 130.91 o 10 10 3 8.54 -120.70 120.70 o -19 11 3 100.19 57.08 105.63 o -16 11 3 394.50 351.13 147.41 o -13 11 3 6.81 116.72 69.31 o -10 11 3 291.05 117.94 81.36 o -7 11 3 4.05 76.90 69.91 o -4 11 3 5.91 23.65 58.89 o -1 11 3 618.67 665.56 93.80 o 2 11 3 49.79 -8.35 83.33 o 5 11 3 131.92 61.59 111.21 o 8 11 3 12.52 -24.07 106.44 o -18 12 3 135.10 100.05 125.85 o -15 12 3 305.85 420.20 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