#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209625.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_2209625_Fobs loop_ _publ_author_name 'Dai, Yu-Mei' 'Huang, Jin-Feng' 'Chen, Shun-Yu' 'Shen, Hui-Ying' 'Chen, Ruo-He' _publ_section_title ; Poly[[diaquazinc(II)]-\m~2~-4,4'-bipyridine-\k^2^N:N'-\m~2~-p-phenylenebis(oxyacetato)-\k^2^O:O'] ; _journal_coeditor_code OM2020 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1697 _journal_page_last m1698 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.924 _cell_angle_beta 96.726 _cell_angle_gamma 97.816 _cell_length_a 5.7279 _cell_length_b 8.0760 _cell_length_c 10.6680 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file om2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.75 _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 2317.49 2381.67 20.65 o 3 0 0 181.99 186.11 7.00 o 4 0 0 696.78 690.38 12.97 o 5 0 0 112.84 118.77 5.19 o 6 0 0 1099.40 1094.56 49.63 o 7 0 0 118.72 112.04 9.14 o -7 1 0 124.86 122.24 9.64 o -6 1 0 217.22 202.36 11.33 o -5 1 0 181.77 163.03 9.19 o -4 1 0 799.41 785.11 17.16 o -3 1 0 1451.01 1533.13 17.21 o -2 1 0 35.69 35.07 1.71 o -1 1 0 160.23 168.45 4.11 o 0 1 0 1186.68 1223.07 10.98 o 1 1 0 48.32 37.63 1.94 o 3 1 0 135.45 131.27 7.66 o 4 1 0 388.01 396.65 9.41 o 5 1 0 2.18 2.06 1.77 o 6 1 0 89.14 88.41 5.59 o 7 1 0 19.75 17.99 3.44 o -7 2 0 252.95 280.98 13.69 o -6 2 0 3.33 2.68 1.69 o -5 2 0 11.13 15.37 2.94 o -4 2 0 450.45 433.92 13.41 o -2 2 0 5.92 5.67 1.30 o -1 2 0 511.65 473.49 4.51 o 0 2 0 249.38 250.85 3.00 o 1 2 0 282.29 295.12 10.30 o 2 2 0 1083.77 1070.46 10.51 o 3 2 0 1139.82 1223.92 40.35 o 4 2 0 227.57 236.70 8.29 o 5 2 0 402.35 407.01 23.15 o 6 2 0 57.38 54.44 4.53 o -7 3 0 11.12 7.73 2.97 o -6 3 0 13.73 15.03 3.58 o -4 3 0 133.54 126.66 6.22 o -3 3 0 453.45 426.91 11.24 o -2 3 0 414.14 358.83 6.88 o -1 3 0 490.56 456.25 5.78 o 0 3 0 242.59 230.77 3.48 o 1 3 0 1974.48 1963.31 21.22 o 2 3 0 96.27 80.09 2.62 o 3 3 0 11.39 11.35 1.16 o 4 3 0 11.92 9.70 1.33 o 5 3 0 77.33 73.24 4.85 o 6 3 0 16.72 14.99 2.68 o -7 4 0 183.68 191.19 11.12 o -6 4 0 177.70 155.19 9.20 o -5 4 0 343.00 345.51 13.53 o -4 4 0 145.70 138.64 6.45 o -3 4 0 99.05 98.42 4.72 o -2 4 0 1480.97 1480.81 19.26 o 0 4 0 12.27 10.99 1.51 o 1 4 0 500.20 502.67 15.75 o 2 4 0 480.70 481.24 7.61 o 3 4 0 87.05 75.93 2.96 o 4 4 0 214.96 224.99 9.41 o 5 4 0 90.15 99.65 5.75 o 6 4 0 16.01 14.34 3.98 o -6 5 0 164.76 161.74 8.71 o -5 5 0 515.36 498.27 14.16 o -4 5 0 152.89 140.96 5.10 o -3 5 0 307.79 319.56 6.24 o -2 5 0 232.75 241.96 4.04 o -1 5 0 433.15 452.27 6.23 o 0 5 0 524.58 518.55 7.68 o 1 5 0 660.03 651.32 9.15 o 2 5 0 619.75 686.35 19.16 o 3 5 0 748.74 732.37 17.05 o 4 5 0 379.26 385.34 8.56 o 5 5 0 81.44 73.52 10.31 o -6 6 0 77.90 83.32 6.69 o -5 6 0 64.10 72.91 5.56 o -3 6 0 721.32 734.52 14.03 o -2 6 0 407.97 398.35 7.50 o -1 6 0 907.82 947.62 15.65 o 0 6 0 461.24 449.79 6.94 o 1 6 0 36.10 34.77 2.03 o 2 6 0 53.15 50.11 3.85 o 3 6 0 373.51 372.81 9.89 o 4 6 0 190.71 218.14 7.55 o 5 6 0 21.40 18.48 2.73 o -5 7 0 37.01 41.00 4.46 o -4 7 0 175.19 186.75 6.44 o -3 7 0 98.38 96.65 4.13 o -2 7 0 84.87 80.47 3.77 o -1 7 0 308.20 317.82 8.73 o 0 7 0 459.67 488.59 11.85 o 1 7 0 26.05 28.25 2.77 o 2 7 0 4.80 5.29 1.52 o 3 7 0 136.65 132.75 6.16 o 4 7 0 58.97 61.94 4.44 o -5 8 0 5.03 5.92 2.77 o -4 8 0 474.06 452.34 14.74 o -3 8 0 22.51 21.08 3.55 o -2 8 0 109.65 111.64 7.73 o -1 8 0 96.72 88.61 4.30 o 0 8 0 410.49 442.28 11.28 o 1 8 0 73.93 78.16 4.35 o 2 8 0 244.45 246.19 8.06 o 3 8 0 42.48 43.45 3.89 o -4 9 0 174.07 169.44 9.88 o -3 9 0 183.15 193.13 10.89 o -2 9 0 205.92 204.75 11.21 o -1 9 0 77.98 81.55 7.58 o 0 9 0 328.26 361.39 14.84 o 1 9 0 77.05 80.20 7.50 o 2 9 0 44.62 40.84 3.83 o -2 10 0 117.05 108.13 9.49 o -1 10 0 127.72 142.22 10.38 o 0 -10 1 33.35 39.95 6.26 o 1 -10 1 395.17 393.06 16.34 o 2 -10 1 57.50 51.17 6.10 o -2 -9 1 144.47 159.20 10.60 o -1 -9 1 80.25 90.18 8.27 o 0 -9 1 178.32 163.59 10.45 o 1 -9 1 23.09 24.86 4.28 o 2 -9 1 19.44 20.85 4.23 o 3 -9 1 253.78 244.72 11.37 o 4 -9 1 205.74 208.59 10.35 o -3 -8 1 85.95 82.06 4.88 o -2 -8 1 290.41 292.72 8.53 o -1 -8 1 189.52 187.03 6.82 o 0 -8 1 188.91 184.61 5.98 o 1 -8 1 165.38 164.14 8.98 o 2 -8 1 36.83 40.50 5.16 o 3 -8 1 110.94 119.07 7.61 o 4 -8 1 72.45 63.14 5.61 o -4 -7 1 80.25 64.12 4.44 o -3 -7 1 18.69 21.45 2.11 o -2 -7 1 85.54 89.96 3.49 o -1 -7 1 20.94 22.98 1.74 o 0 -7 1 461.18 453.26 10.84 o 1 -7 1 175.68 169.09 5.57 o 2 -7 1 118.47 123.21 4.25 o 3 -7 1 2.05 1.97 1.09 o 4 -7 1 108.17 117.64 6.84 o -5 -6 1 125.38 128.49 6.43 o -4 -6 1 189.72 180.30 5.44 o -3 -6 1 71.58 78.16 3.47 o -2 -6 1 36.60 34.10 2.13 o -1 -6 1 512.40 562.96 8.56 o 0 -6 1 778.88 819.56 10.76 o 1 -6 1 437.36 446.84 16.22 o 2 -6 1 1118.18 1117.94 10.03 o 3 -6 1 407.90 402.50 9.46 o 4 -6 1 324.36 320.61 5.86 o 5 -6 1 334.55 328.93 8.94 o 6 -6 1 266.76 254.61 10.97 o -5 -5 1 40.52 37.00 7.65 o -4 -5 1 504.42 495.94 8.83 o -3 -5 1 656.32 698.76 17.38 o -2 -5 1 120.08 125.68 3.45 o -1 -5 1 456.27 434.36 6.83 o 0 -5 1 530.05 533.53 7.41 o 1 -5 1 431.79 439.39 7.95 o 2 -5 1 397.33 407.17 9.30 o 3 -5 1 250.16 238.31 4.12 o 4 -5 1 24.86 27.17 2.21 o 5 -5 1 169.69 173.22 9.27 o 6 -5 1 189.48 188.82 9.60 o -6 -4 1 83.67 88.13 8.11 o -5 -4 1 6.79 3.90 1.54 o -4 -4 1 139.99 134.73 4.26 o -3 -4 1 40.39 36.52 2.18 o -2 -4 1 724.86 750.09 23.73 o 0 -4 1 1.94 4.39 0.71 o 1 -4 1 31.67 25.87 1.19 o 3 -4 1 10.02 13.26 1.89 o 4 -4 1 282.35 278.46 9.04 o 5 -4 1 396.31 393.85 13.06 o 6 -4 1 53.87 49.61 5.27 o 7 -4 1 98.29 107.46 8.91 o -6 -3 1 30.57 32.74 4.94 o -5 -3 1 27.52 27.97 3.07 o -4 -3 1 128.86 134.61 4.45 o -3 -3 1 38.60 38.94 1.94 o -2 -3 1 1091.78 1174.43 39.76 o -1 -3 1 8.26 5.87 0.77 o 1 -3 1 1878.75 1918.11 23.93 o 2 -3 1 4337.23 4507.07 39.66 o 3 -3 1 162.45 172.66 7.06 o 4 -3 1 271.20 284.74 9.25 o 5 -3 1 5.99 7.53 2.27 o 6 -3 1 13.34 12.52 3.00 o 7 -3 1 157.94 151.92 10.02 o -6 -2 1 31.84 28.39 3.40 o -5 -2 1 471.40 475.42 11.56 o -4 -2 1 4.25 6.61 1.09 o -3 -2 1 1339.26 1368.08 16.03 o -2 -2 1 1885.31 1890.69 12.53 o -1 -2 1 5.88 6.44 0.71 o 0 -2 1 226.68 251.92 5.27 o 1 -2 1 2653.27 2634.13 23.28 o 2 -2 1 364.58 370.91 7.78 o 3 -2 1 346.14 325.07 10.65 o 4 -2 1 457.28 488.96 14.53 o 5 -2 1 1.45 1.09 1.22 o 6 -2 1 1.72 0.56 3.44 o 7 -2 1 128.24 111.93 9.21 o -7 -1 1 180.54 177.24 11.50 o -6 -1 1 685.22 688.16 19.12 o -5 -1 1 1744.35 1844.79 47.34 o -3 -1 1 358.30 335.44 6.15 o -2 -1 1 1741.17 1780.43 13.65 o 0 -1 1 425.23 457.74 2.83 o 2 -1 1 282.21 280.41 5.38 o 3 -1 1 826.52 849.57 6.51 o 4 -1 1 1408.10 1449.69 52.88 o 5 -1 1 2117.06 2382.96 31.49 o 6 -1 1 238.48 224.18 11.86 o 7 -1 1 155.27 143.69 10.60 o -7 0 1 8.48 11.61 3.82 o -6 0 1 95.83 100.57 8.05 o -5 0 1 78.71 77.16 4.48 o -4 0 1 44.27 48.40 2.99 o -3 0 1 181.75 173.71 4.90 o -2 0 1 514.39 495.90 8.99 o -1 0 1 2647.82 2738.58 23.37 o 1 0 1 661.32 708.77 6.39 o 2 0 1 506.92 509.43 7.66 o 3 0 1 1303.32 1323.28 17.20 o 4 0 1 20.96 24.87 2.37 o 5 0 1 268.51 267.42 8.75 o 6 0 1 6.94 6.84 3.34 o 7 0 1 14.15 16.97 4.79 o -7 1 1 11.63 12.82 3.68 o -6 1 1 123.11 121.48 8.88 o -5 1 1 162.25 147.99 8.19 o -4 1 1 1010.88 1129.81 25.54 o -3 1 1 542.82 592.02 11.85 o -2 1 1 1175.65 1247.28 15.09 o -1 1 1 116.44 123.20 4.31 o 0 1 1 1654.07 1633.25 16.03 o 1 1 1 24.04 19.44 0.92 o 2 1 1 1035.21 1065.78 7.94 o 3 1 1 104.84 95.56 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311.24 4.56 o 3 -1 2 901.75 964.54 14.99 o 4 -1 2 1012.09 1056.49 17.63 o 5 -1 2 59.52 61.13 4.21 o 6 -1 2 170.98 169.67 9.59 o 7 -1 2 162.56 162.12 7.90 o -7 0 2 86.59 93.31 8.66 o -6 0 2 35.76 37.09 4.89 o -5 0 2 38.81 46.20 5.16 o -4 0 2 71.08 73.94 5.01 o -3 0 2 1346.14 1535.60 21.07 o -2 0 2 16.91 13.26 1.60 o -1 0 2 1038.26 1038.87 11.60 o 0 0 2 579.64 568.92 5.42 o 1 0 2 357.84 354.20 4.70 o 2 0 2 150.16 164.50 4.24 o 3 0 2 2246.04 2323.05 30.93 o 4 0 2 331.53 324.41 8.49 o 5 0 2 89.80 85.83 4.58 o 6 0 2 65.96 65.45 4.85 o 7 0 2 68.93 65.00 5.42 o -7 1 2 39.75 41.80 6.45 o -6 1 2 280.45 303.43 14.02 o -5 1 2 29.46 28.06 3.74 o -4 1 2 99.36 84.69 5.23 o -3 1 2 231.92 199.67 7.65 o -2 1 2 60.09 85.91 3.88 o -1 1 2 2264.48 2293.25 14.82 o 1 1 2 235.48 249.08 4.82 o 3 1 2 203.37 184.95 3.92 o 4 1 2 3.78 2.55 2.55 o 5 1 2 146.82 140.24 7.82 o 6 1 2 50.55 47.75 4.22 o -7 2 2 130.04 125.81 9.17 o -6 2 2 215.28 202.16 10.72 o -4 2 2 795.13 853.85 20.49 o -3 2 2 108.56 117.38 5.43 o -2 2 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257.09 250.89 7.93 o -1 -3 12 31.12 30.34 3.04 o 0 -3 12 35.47 32.02 4.75 o 1 -3 12 43.00 38.51 5.42 o 2 -3 12 295.97 307.39 14.18 o -4 -2 12 9.06 6.09 1.38 o -3 -2 12 44.38 44.91 3.49 o -2 -2 12 243.23 232.07 7.75 o -1 -2 12 374.64 385.87 9.63 o 0 -2 12 161.14 156.35 6.06 o 1 -2 12 213.68 215.11 7.28 o 2 -2 12 29.51 31.39 5.34 o -4 -1 12 34.94 35.00 3.67 o -3 -1 12 139.90 136.50 6.44 o -2 -1 12 338.28 325.57 9.20 o -1 -1 12 146.40 144.56 6.06 o 0 -1 12 1.15 2.71 1.73 o 1 -1 12 326.85 336.51 9.33 o 2 -1 12 143.48 147.54 6.87 o -4 0 12 67.97 72.62 5.25 o -3 0 12 55.91 51.57 3.98 o -2 0 12 104.85 110.04 5.57 o -1 0 12 105.59 105.27 5.36 o 0 0 12 67.59 75.29 4.65 o 1 0 12 46.77 44.43 3.65 o 2 0 12 43.03 41.54 3.89 o -3 1 12 151.57 173.51 10.87 o -2 1 12 63.99 54.21 6.04 o -1 1 12 37.52 33.71 6.61 o 0 1 12 145.24 131.58 9.21 o 1 1 12 8.96 9.84 3.23 o -2 2 12 2.36 1.85 1.66 o -1 2 12 94.60 94.90 8.28 o 0 2 12 182.79 185.02 10.92 o -1 -6 13 238.09 226.20 13.01 o 0 -6 13 41.47 39.55 5.76 o -2 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