#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214268.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_2214268_Fobs loop_ _publ_author_name 'Li, Xiu-Mei' 'Dong, Yan-Hui' 'Wang, Qing-Wei' 'Liu, Bo' _publ_section_title ; catena-Poly[[bis(benzene-1,3-dicarboxylato-\k^2^O,O')zinc(II)]-\m-4,4'-bipyridine-\k^2^N:N'] ; _journal_coeditor_code HY2062 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1839 _journal_page_last m1840 _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 125.884 _cell_angle_gamma 90.000 _cell_length_a 20.9395 _cell_length_b 9.6078 _cell_length_c 14.7942 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.8088 _cod_data_source_file hy2062Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 433.59 _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 3195.42 3699.83 42.71 o 4 0 0 6623.72 7372.59 80.20 o 6 0 0 86.19 82.87 7.10 o 8 0 0 21767.69 23109.63 229.16 o 10 0 0 8330.70 8661.07 138.54 o 12 0 0 4952.37 5295.60 119.79 o 14 0 0 1276.08 1420.77 70.83 o 16 0 0 1021.69 1056.17 101.04 o 18 0 0 1246.83 1279.80 157.81 o 20 0 0 528.73 617.68 65.62 o 1 1 0 1629.36 1786.11 43.60 o 3 1 0 2408.97 2856.22 32.92 o 5 1 0 7838.43 8494.62 148.09 o 7 1 0 916.09 763.98 26.87 o 9 1 0 11653.47 13092.10 104.34 o 11 1 0 5623.27 6192.69 87.42 o 13 1 0 629.94 592.22 32.72 o 15 1 0 2005.06 2005.67 143.49 o 17 1 0 295.15 272.53 27.65 o 19 1 0 93.18 104.27 19.19 o 0 2 0 274.20 325.22 12.14 o 2 2 0 347.10 336.40 8.03 o 4 2 0 31613.12 31546.54 494.32 o 6 2 0 225.78 224.34 11.60 o 8 2 0 17.63 32.72 7.08 o 10 2 0 266.45 265.10 20.25 o 12 2 0 355.15 385.82 21.78 o 14 2 0 9.40 11.06 9.74 o 16 2 0 156.15 164.80 25.40 o 18 2 0 76.86 66.33 15.61 o 20 2 0 15.59 21.77 13.97 o 1 3 0 1205.29 1072.53 23.37 o 3 3 0 15.24 15.49 3.71 o 5 3 0 35177.23 37689.07 521.36 o 7 3 0 11860.58 12993.07 220.43 o 9 3 0 2112.28 2189.30 70.26 o 11 3 0 2400.10 2570.13 53.97 o 13 3 0 1277.34 1213.60 49.68 o 15 3 0 1017.72 1055.39 50.76 o 17 3 0 1236.97 1110.71 83.85 o 19 3 0 1088.44 1135.32 64.07 o 0 4 0 5992.72 5657.58 76.56 o 2 4 0 1049.50 1000.27 18.67 o 4 4 0 32582.85 33954.18 621.27 o 6 4 0 1834.22 1799.27 29.63 o 8 4 0 2398.35 2180.08 45.86 o 10 4 0 1774.65 1767.82 42.40 o 12 4 0 1101.72 1053.04 55.72 o 14 4 0 598.80 613.67 39.75 o 16 4 0 830.91 873.85 100.52 o 18 4 0 101.61 122.89 20.67 o 1 5 0 2725.25 2630.71 40.44 o 3 5 0 35.76 18.67 5.10 o 5 5 0 28.86 45.56 6.68 o 7 5 0 748.81 720.81 21.81 o 9 5 0 1675.06 1467.30 55.32 o 11 5 0 728.63 717.25 30.91 o 13 5 0 23.01 11.86 9.98 o 15 5 0 134.83 155.17 26.39 o 17 5 0 508.54 530.11 42.64 o 19 5 0 179.01 206.73 33.36 o 0 6 0 3092.32 3345.34 96.35 o 2 6 0 7.78 15.33 5.86 o 4 6 0 3.36 7.89 5.47 o 6 6 0 91.51 84.93 8.81 o 8 6 0 484.55 449.01 24.36 o 10 6 0 65.72 66.19 13.66 o 12 6 0 718.62 682.57 32.73 o 14 6 0 197.04 141.77 33.33 o 16 6 0 66.40 55.37 20.90 o 18 6 0 60.64 57.81 22.83 o 1 7 0 1549.51 1478.62 34.22 o 3 7 0 1010.66 1036.61 29.07 o 5 7 0 14.88 14.12 7.94 o 7 7 0 440.08 490.17 26.79 o 9 7 0 234.63 213.94 26.82 o 11 7 0 233.80 249.42 29.35 o 13 7 0 318.43 306.94 26.17 o 15 7 0 306.72 258.92 33.02 o 0 8 0 1322.47 1285.00 49.20 o 2 8 0 1463.36 1561.24 38.16 o 4 8 0 521.88 498.10 27.57 o 6 8 0 315.98 375.99 25.57 o 8 8 0 468.70 467.32 39.58 o 10 8 0 1145.19 1153.84 98.95 o 12 8 0 672.29 682.01 47.47 o 14 8 0 261.22 290.95 35.33 o 1 9 0 817.89 835.17 30.88 o 3 9 0 372.23 373.38 26.58 o 5 9 0 833.58 830.96 39.47 o 7 9 0 463.63 493.04 39.75 o 9 9 0 384.54 389.38 37.54 o 11 9 0 233.75 276.75 34.98 o 13 9 0 215.28 193.32 32.72 o 0 10 0 901.83 902.04 72.91 o 2 10 0 51.32 47.54 15.34 o 4 10 0 0.14 4.75 11.75 o 6 10 0 3.17 -1.43 14.68 o 8 10 0 59.89 51.85 21.49 o 10 10 0 203.60 183.12 31.30 o 1 11 0 44.69 46.54 20.90 o 3 11 0 264.78 305.16 28.94 o 5 11 0 278.80 308.63 29.19 o 7 11 0 321.75 329.79 38.28 o -21 1 1 380.20 309.85 58.85 o -19 1 1 416.79 432.64 52.87 o -17 1 1 689.22 695.13 63.43 o -15 1 1 982.75 1034.65 62.99 o -13 1 1 4482.63 4744.94 195.10 o -11 1 1 1311.20 1530.92 30.06 o -9 1 1 15642.38 16851.10 485.08 o -7 1 1 1289.31 1457.41 46.21 o -5 1 1 525.38 472.62 14.03 o -3 1 1 822.25 767.49 25.40 o -1 1 1 10912.21 12040.87 112.88 o 1 1 1 52734.94 51449.67 780.17 o 3 1 1 40515.41 41022.87 388.53 o 5 1 1 2162.21 2177.98 29.20 o 7 1 1 16751.40 18498.64 94.64 o 9 1 1 2105.42 2012.87 45.31 o 11 1 1 5237.09 5841.54 146.87 o 13 1 1 943.82 977.05 43.04 o 15 1 1 2434.94 2709.52 74.22 o 17 1 1 264.53 261.51 30.93 o 19 1 1 370.58 422.27 58.28 o -20 2 1 275.94 329.31 29.21 o -18 2 1 350.20 328.37 26.89 o -16 2 1 1920.77 1875.97 83.22 o -14 2 1 2414.84 2377.77 69.42 o -12 2 1 2314.74 2225.46 52.01 o -10 2 1 464.20 404.09 16.24 o -8 2 1 23652.05 26978.20 823.11 o -6 2 1 8213.72 9013.15 272.80 o -4 2 1 187999.36 156221.80 2874.29 o -2 2 1 284.45 285.09 10.82 o 0 2 1 10704.33 11001.63 82.69 o 2 2 1 2667.22 2636.11 49.78 o 4 2 1 21965.84 22374.83 228.03 o 6 2 1 7119.26 7838.51 177.92 o 8 2 1 2669.62 2643.12 40.88 o 10 2 1 2582.42 2767.53 57.22 o 12 2 1 3266.61 3385.02 80.20 o 14 2 1 1861.67 2047.15 101.04 o 16 2 1 821.61 849.02 77.08 o 18 2 1 1142.64 1169.79 63.54 o -21 3 1 174.12 172.74 24.72 o -19 3 1 502.74 547.22 34.51 o -17 3 1 8.83 2.63 9.71 o -15 3 1 1312.52 1361.32 55.24 o -13 3 1 2094.43 2016.18 59.32 o -11 3 1 328.09 283.89 14.73 o -9 3 1 566.26 537.41 23.23 o -7 3 1 3143.54 2833.20 74.39 o -5 3 1 17383.10 17142.07 321.59 o -3 3 1 1271.49 1307.48 24.40 o -1 3 1 1318.64 1346.57 20.52 o 1 3 1 81.16 65.52 5.00 o 3 3 1 3525.72 3358.64 61.94 o 5 3 1 11680.43 12679.32 128.57 o 7 3 1 2921.79 2989.07 63.25 o 9 3 1 493.33 505.87 21.46 o 11 3 1 1046.55 1027.08 31.32 o 13 3 1 1066.60 1091.45 39.00 o 15 3 1 163.01 178.38 26.08 o 17 3 1 40.89 29.75 16.51 o 19 3 1 8.34 4.90 11.44 o -20 4 1 0.06 -7.82 13.38 o -18 4 1 65.99 46.01 14.82 o -16 4 1 117.47 98.34 17.19 o -14 4 1 15.30 -0.30 11.26 o -12 4 1 493.00 472.97 26.04 o -10 4 1 409.48 411.59 19.09 o -8 4 1 3248.96 3302.56 87.83 o -6 4 1 21.72 29.82 6.35 o -4 4 1 4580.37 4985.06 104.28 o -2 4 1 130.82 120.02 7.37 o 0 4 1 7.88 14.83 3.58 o 2 4 1 14.44 14.24 4.05 o 4 4 1 2.45 26.17 5.35 o 6 4 1 1406.67 1546.07 46.76 o 8 4 1 2089.32 2183.08 55.94 o 10 4 1 0.60 1.51 6.23 o 12 4 1 1.50 10.52 10.98 o 14 4 1 134.86 99.28 22.92 o 16 4 1 0.60 4.86 14.35 o 18 4 1 56.61 49.57 20.58 o -19 5 1 92.48 92.48 25.21 o -17 5 1 304.53 258.99 32.29 o -15 5 1 111.99 115.16 23.26 o -13 5 1 357.84 402.64 25.53 o -11 5 1 873.04 881.21 33.60 o -9 5 1 4424.55 4519.17 72.32 o -7 5 1 22.79 23.15 6.90 o -5 5 1 1790.29 1649.00 44.88 o -3 5 1 1809.12 1634.62 42.19 o -1 5 1 4584.01 4425.18 47.62 o 1 5 1 1847.02 1752.10 31.95 o 3 5 1 5411.96 5560.55 93.26 o 5 5 1 1270.32 1224.45 39.74 o 7 5 1 3509.86 3696.22 68.11 o 9 5 1 800.01 699.03 29.15 o 11 5 1 2076.05 2139.63 51.85 o 13 5 1 1483.56 1335.70 155.72 o 15 5 1 261.93 286.52 36.46 o 17 5 1 107.77 112.13 25.65 o -18 6 1 402.79 388.07 40.14 o -16 6 1 333.85 339.31 35.67 o -14 6 1 1733.59 1619.82 115.66 o -12 6 1 802.30 794.27 34.45 o -10 6 1 1992.27 2097.97 64.53 o -8 6 1 1451.70 1308.12 31.55 o -6 6 1 604.77 619.68 23.64 o -4 6 1 1619.47 1422.95 57.19 o -2 6 1 3645.47 3706.44 48.20 o 0 6 1 13475.00 13764.24 92.60 o 2 6 1 153.91 133.78 11.83 o 4 6 1 934.95 823.11 20.60 o 6 6 1 883.78 838.78 25.63 o 8 6 1 2029.83 1955.78 67.36 o 10 6 1 469.38 490.18 27.49 o 12 6 1 543.81 577.13 31.90 o 14 6 1 262.16 291.04 33.05 o 16 6 1 275.74 317.61 36.63 o -17 7 1 77.82 71.07 23.93 o -15 7 1 741.41 686.98 45.99 o -13 7 1 415.05 429.18 29.38 o -11 7 1 1231.54 1248.91 43.29 o -9 7 1 258.54 256.91 27.61 o -7 7 1 209.16 192.88 18.57 o -5 7 1 1646.30 1561.41 43.01 o -3 7 1 1264.98 1215.54 31.12 o -1 7 1 641.88 648.42 24.03 o 1 7 1 709.80 643.68 23.91 o 3 7 1 166.61 146.80 14.26 o 5 7 1 1338.86 1413.94 34.43 o 7 7 1 160.00 156.18 23.43 o 9 7 1 72.85 98.01 21.02 o 11 7 1 177.60 188.98 27.26 o 13 7 1 390.56 386.44 56.25 o 15 7 1 5.09 0.00 25.00 o -16 8 1 68.95 53.12 32.29 o -14 8 1 1.60 11.32 16.46 o -12 8 1 7.01 6.39 16.15 o -10 8 1 7.75 1.27 13.49 o -8 8 1 48.22 28.66 15.72 o -6 8 1 113.33 115.64 16.75 o -4 8 1 249.36 220.35 20.78 o -2 8 1 13.37 15.32 9.58 o 0 8 1 30.00 36.83 10.52 o 2 8 1 0.10 0.65 7.82 o 4 8 1 56.32 50.12 13.42 o 6 8 1 194.74 167.36 19.11 o 8 8 1 185.02 169.85 26.39 o 10 8 1 188.31 183.87 28.35 o 12 8 1 38.41 42.82 20.75 o 14 8 1 134.65 94.79 38.54 o -13 9 1 57.67 38.70 21.72 o -11 9 1 94.90 123.78 27.22 o -9 9 1 207.49 177.18 28.35 o -7 9 1 750.98 845.04 44.75 o -5 9 1 640.43 726.00 35.35 o -3 9 1 113.37 107.92 18.51 o -1 9 1 400.76 420.65 23.13 o 1 9 1 112.30 128.95 15.39 o 3 9 1 1087.94 1061.81 41.66 o 5 9 1 782.71 803.36 37.22 o 7 9 1 8.44 6.40 14.98 o 9 9 1 31.99 35.66 19.11 o 11 9 1 24.56 34.85 20.00 o -12 10 1 190.61 195.15 33.46 o -10 10 1 193.53 197.62 32.41 o -8 10 1 417.49 424.26 39.75 o -6 10 1 1561.90 1683.42 56.02 o -4 10 1 1012.29 983.75 43.13 o -2 10 1 8.05 14.17 12.77 o 0 10 1 381.96 374.57 36.00 o 2 10 1 716.95 768.37 37.80 o 4 10 1 585.91 629.15 52.30 o 6 10 1 1263.17 1283.94 62.50 o 8 10 1 811.93 823.90 53.75 o 10 10 1 298.69 347.43 39.40 o -7 11 1 379.13 473.54 43.04 o -5 11 1 226.87 215.78 25.86 o -3 11 1 910.34 864.74 43.24 o -1 11 1 82.60 74.48 24.17 o 1 11 1 191.65 185.41 30.93 o 3 11 1 276.27 341.41 37.93 o 5 11 1 238.95 246.93 34.20 o 7 11 1 112.28 112.49 39.58 o -22 0 2 87.96 89.58 32.29 o -20 0 2 661.89 659.35 63.54 o -18 0 2 717.83 696.84 61.46 o -16 0 2 266.01 239.78 24.60 o -14 0 2 343.62 358.71 25.40 o -12 0 2 23800.77 25776.69 1120.58 o -10 0 2 15002.31 16244.36 591.86 o -8 0 2 4960.93 5173.71 155.40 o -6 0 2 292.74 399.58 19.79 o -4 0 2 7791.72 7691.65 416.71 o -2 0 2 24812.58 25482.36 228.12 o 0 0 2 4910.40 5639.33 59.37 o 2 0 2 5297.45 5473.71 58.33 o 4 0 2 340.57 289.35 13.02 o 6 0 2 5194.56 5413.58 112.49 o 8 0 2 9273.97 10539.26 222.39 o 10 0 2 4537.02 4820.62 118.74 o 12 0 2 1082.76 1196.82 66.66 o 14 0 2 3486.11 3816.49 126.04 o 16 0 2 1839.45 2098.86 102.08 o 18 0 2 1164.49 1499.93 93.75 o -21 1 2 20.51 26.88 17.02 o -19 1 2 298.92 283.41 25.21 o -17 1 2 896.49 877.98 39.31 o -15 1 2 850.19 864.57 46.16 o -13 1 2 3063.10 2906.36 85.17 o -11 1 2 14.14 12.21 3.67 o -9 1 2 5248.98 5181.05 130.12 o -7 1 2 407.31 440.34 13.24 o -5 1 2 190.97 234.73 9.24 o -3 1 2 16901.50 16524.39 747.66 o -1 1 2 97385.57 89900.05 1416.10 o 1 1 2 57.92 98.29 7.50 o 3 1 2 6390.58 6651.35 85.83 o 5 1 2 3870.36 4098.62 48.52 o 7 1 2 5110.54 5486.71 77.64 o 9 1 2 2390.23 2414.36 57.73 o 11 1 2 3787.74 4010.13 80.19 o 13 1 2 128.57 131.61 21.87 o 15 1 2 136.49 129.78 23.93 o 17 1 2 338.49 375.96 36.00 o 19 1 2 457.96 515.09 83.85 o -22 2 2 111.41 94.24 23.93 o -20 2 2 50.68 29.83 13.66 o -18 2 2 1.16 1.16 9.19 o -16 2 2 101.79 101.16 15.72 o -14 2 2 95.94 66.10 14.86 o -12 2 2 179.60 158.72 10.85 o -10 2 2 8.42 13.98 3.82 o -8 2 2 5330.51 6219.13 153.59 o -6 2 2 34.73 43.82 3.46 o -4 2 2 68455.22 61716.04 1663.98 o -2 2 2 526.27 589.85 14.37 o 0 2 2 3520.59 3805.64 31.31 o 2 2 2 1988.39 1925.12 26.50 o 4 2 2 432.24 438.66 13.59 o 6 2 2 0.56 1.67 3.31 o 8 2 2 292.08 365.19 18.00 o 10 2 2 39.23 29.77 12.14 o 12 2 2 0.32 -2.08 10.51 o 14 2 2 139.16 152.69 23.43 o 16 2 2 379.88 362.48 51.04 o 18 2 2 245.34 216.44 32.18 o -21 3 2 211.05 230.20 26.42 o -19 3 2 46.82 48.51 14.52 o -17 3 2 594.61 577.77 31.19 o -15 3 2 100.23 113.86 15.94 o -13 3 2 1840.53 1760.73 74.12 o -11 3 2 161.81 150.82 9.79 o -9 3 2 216.05 146.81 7.53 o -7 3 2 2710.91 2395.64 72.89 o -5 3 2 31186.94 32407.58 720.12 o -3 3 2 1801.90 1676.63 54.49 o -1 3 2 8492.57 8481.05 52.66 o 1 3 2 441.62 379.56 14.13 o 3 3 2 26820.52 29304.75 140.72 o 5 3 2 894.25 652.76 19.03 o 7 3 2 6862.38 7565.87 93.24 o 9 3 2 966.54 886.84 28.96 o 11 3 2 631.32 672.35 36.01 o 13 3 2 898.48 872.44 43.60 o 15 3 2 757.44 767.82 46.73 o 17 3 2 50.69 48.45 28.64 o -20 4 2 748.97 714.95 58.53 o -18 4 2 1687.29 1578.22 55.77 o -16 4 2 455.59 461.21 27.67 o -14 4 2 1009.09 1046.06 30.90 o -12 4 2 780.40 772.12 24.99 o -10 4 2 2640.61 2592.98 95.35 o -8 4 2 34501.80 33978.24 699.72 o -6 4 2 7612.05 7809.52 203.49 o -4 4 2 3864.65 3459.65 75.81 o -2 4 2 85.22 52.94 6.98 o 0 4 2 8945.07 8857.02 98.84 o 2 4 2 4619.09 4648.96 73.58 o 4 4 2 3717.34 3891.02 50.26 o 6 4 2 2528.56 2533.32 65.09 o 8 4 2 2507.53 2464.30 60.80 o 10 4 2 2521.55 2665.95 60.54 o 12 4 2 1155.06 1119.19 50.68 o 14 4 2 1966.14 1981.83 190.10 o 16 4 2 654.35 679.33 52.60 o -19 5 2 746.29 832.45 65.10 o -17 5 2 584.12 531.38 41.49 o -15 5 2 856.98 789.52 49.48 o -13 5 2 800.46 817.00 33.58 o -11 5 2 2163.45 2059.96 42.25 o -9 5 2 6678.58 6478.03 140.27 o -7 5 2 34.71 43.88 5.33 o -5 5 2 126.62 112.21 8.45 o -3 5 2 1251.20 1223.00 25.74 o -1 5 2 806.15 637.23 22.20 o 1 5 2 11101.57 11883.33 163.69 o 3 5 2 1633.05 1621.12 26.17 o 5 5 2 958.92 959.39 24.65 o 7 5 2 1574.64 1466.26 39.21 o 9 5 2 1256.00 1193.40 38.32 o 11 5 2 203.32 129.89 16.84 o 13 5 2 360.36 362.58 34.84 o 15 5 2 455.22 549.03 43.04 o 17 5 2 158.04 184.56 32.03 o -18 6 2 6.95 3.31 16.00 o -16 6 2 15.48 16.38 18.75 o -14 6 2 0.28 6.56 10.33 o -12 6 2 140.96 141.70 17.92 o -10 6 2 104.18 78.00 13.72 o -8 6 2 833.38 746.54 34.58 o -6 6 2 39.38 36.01 7.10 o -4 6 2 21.08 18.11 7.26 o -2 6 2 231.87 221.73 14.29 o 0 6 2 2186.09 2252.20 49.61 o 2 6 2 32.54 26.82 7.93 o 4 6 2 283.31 291.85 14.00 o 6 6 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