#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233650.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_2233650_Fobs loop_ _publ_author_name 'Peng, Yanqiang' 'Wei, Xilian' 'Li, Dacheng' 'Wang, Suna' _publ_section_title ; Poly[[\m~2~-1,3-bis(imidazol-1-ylmethyl)benzene][\m~2~-2,2'-dihydroxy-1,1'-methylenebis(naphthalene-3-carboxylato)]zinc] ; _journal_coeditor_code VM2140 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m125 _journal_page_last m126 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.781 _cell_angle_gamma 90.000 _cell_length_a 10.8382 _cell_length_b 17.3428 _cell_length_c 17.7939 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file vm2140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101005e in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.04 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2919.04 2433.40 119.94 o 3 0 0 1413.32 1495.48 132.91 o 4 0 0 159.69 283.10 121.02 o 5 0 0 16189.34 16847.95 497.05 o 6 0 0 7411.92 8859.44 410.61 o 7 0 0 90.92 224.75 132.91 o 8 0 0 985.00 1071.91 238.80 o 9 0 0 1434.62 1844.50 274.46 o 10 0 0 1402.06 1654.32 271.22 o 11 0 0 312.83 327.20 139.07 o 12 0 0 14.63 10.81 80.78 o 1 1 0 723.14 892.04 47.75 o 2 1 0 24051.96 26991.04 287.84 o 3 1 0 516.09 514.92 72.48 o 4 1 0 1469.00 1462.10 113.51 o 5 1 0 10.06 200.48 77.24 o 6 1 0 3806.78 4284.30 205.54 o 7 1 0 1288.90 1162.29 141.97 o 8 1 0 58.71 -16.05 98.55 o 9 1 0 10.41 3.07 104.89 o 10 1 0 69.29 140.59 111.01 o 11 1 0 1.34 164.15 109.54 o 12 1 0 1.82 -51.81 50.14 o 0 2 0 2357.54 1785.07 81.04 o 1 2 0 55881.67 50987.94 1021.05 o 2 2 0 4302.19 5146.21 220.67 o 3 2 0 855.95 871.14 75.80 o 4 2 0 10182.13 10925.31 608.35 o 5 2 0 7386.41 7617.98 240.43 o 6 2 0 76.18 109.34 86.94 o 7 2 0 50.09 22.82 89.58 o 8 2 0 1447.58 1638.97 161.93 o 9 2 0 2016.20 2065.37 148.75 o 10 2 0 1165.76 1290.00 138.71 o 11 2 0 82.60 21.24 74.66 o 12 2 0 8.18 41.95 89.25 o 1 3 0 3893.99 3902.89 485.17 o 2 3 0 137.65 169.25 50.13 o 3 3 0 121.17 57.11 41.86 o 4 3 0 4.82 -33.51 86.34 o 5 3 0 255.08 258.47 67.64 o 6 3 0 0.49 1.83 65.97 o 7 3 0 7.25 -14.35 71.01 o 8 3 0 113.98 100.16 85.59 o 9 3 0 10.26 8.79 93.12 o 10 3 0 107.02 137.65 102.91 o 11 3 0 190.16 210.33 122.39 o 12 3 0 139.27 13.56 78.75 o 0 4 0 2920.37 3983.34 242.06 o 1 4 0 6834.57 7056.93 249.34 o 2 4 0 2924.40 3084.48 100.91 o 3 4 0 194.97 163.88 45.58 o 4 4 0 2829.98 2684.15 107.21 o 5 4 0 4290.33 4168.95 147.85 o 6 4 0 2277.46 2444.55 135.32 o 7 4 0 0.08 13.89 81.93 o 8 4 0 346.02 343.25 90.90 o 9 4 0 2154.80 2427.34 199.01 o 10 4 0 1171.52 1227.55 187.15 o 11 4 0 50.89 152.92 136.12 o 12 4 0 21.75 16.32 76.53 o 1 5 0 3895.37 3875.15 136.07 o 2 5 0 716.73 741.46 53.12 o 3 5 0 9.42 15.10 30.72 o 4 5 0 1119.58 1379.26 82.37 o 5 5 0 788.92 862.71 80.74 o 6 5 0 101.57 141.95 73.95 o 7 5 0 204.77 160.84 79.27 o 8 5 0 7.82 25.80 80.90 o 9 5 0 208.88 169.06 116.41 o 10 5 0 5.06 -74.79 129.92 o 11 5 0 3.75 8.48 109.80 o 12 5 0 21.45 105.31 106.99 o 0 6 0 206.57 125.41 45.31 o 1 6 0 58.43 37.56 31.38 o 2 6 0 157.70 114.26 29.13 o 3 6 0 770.62 806.76 49.59 o 4 6 0 11790.48 12609.81 548.55 o 5 6 0 4761.76 4828.94 232.65 o 6 6 0 614.68 656.37 91.79 o 7 6 0 74.27 26.02 110.40 o 8 6 0 177.54 369.44 142.59 o 9 6 0 1204.72 1279.20 203.36 o 10 6 0 168.49 178.40 119.12 o 11 6 0 96.12 8.78 96.84 o 12 6 0 6.90 -14.09 94.00 o 1 7 0 89.44 81.15 30.05 o 2 7 0 166.56 147.79 36.06 o 3 7 0 4892.90 4751.48 134.50 o 4 7 0 484.16 615.48 56.93 o 5 7 0 701.07 804.89 81.20 o 6 7 0 244.87 300.47 134.46 o 7 7 0 17.39 34.01 102.22 o 8 7 0 45.56 25.36 130.11 o 9 7 0 199.00 214.28 142.06 o 10 7 0 210.56 213.77 145.32 o 11 7 0 53.58 44.75 103.53 o 0 8 0 586.74 598.67 63.56 o 1 8 0 446.34 435.98 41.46 o 2 8 0 20.59 -20.17 33.37 o 3 8 0 1494.00 1620.18 64.18 o 4 8 0 3213.20 3138.55 236.29 o 5 8 0 1951.63 1944.66 166.90 o 6 8 0 817.80 837.12 164.07 o 7 8 0 31.39 -51.25 102.66 o 8 8 0 88.38 126.63 130.46 o 9 8 0 1027.64 1333.66 216.29 o 10 8 0 84.60 170.53 130.33 o 11 8 0 764.49 686.22 244.74 o 1 9 0 16.53 -42.88 38.05 o 2 9 0 527.06 496.25 48.07 o 3 9 0 741.80 626.03 48.92 o 4 9 0 54.82 124.01 77.38 o 5 9 0 7.52 111.63 87.48 o 6 9 0 56.51 -32.95 135.04 o 7 9 0 111.36 -55.02 125.37 o 8 9 0 1279.12 1494.09 195.29 o 9 9 0 0.62 26.23 137.07 o 10 9 0 0.07 22.22 128.34 o 11 9 0 10.67 6.03 102.83 o 0 10 0 272.99 222.04 60.24 o 1 10 0 641.70 717.90 53.90 o 2 10 0 6.19 20.44 33.43 o 3 10 0 891.98 713.69 70.21 o 4 10 0 3219.45 3174.05 131.31 o 5 10 0 1348.28 1351.07 166.48 o 6 10 0 811.03 841.03 151.28 o 7 10 0 397.26 366.07 132.46 o 8 10 0 234.85 370.62 155.82 o 9 10 0 171.02 160.35 143.82 o 10 10 0 908.28 963.29 190.30 o 11 10 0 13.96 -21.39 108.88 o 1 11 0 1296.75 1308.83 67.48 o 2 11 0 833.50 881.78 71.62 o 3 11 0 1.58 -51.50 53.80 o 4 11 0 179.06 180.80 66.16 o 5 11 0 38.12 45.11 83.38 o 6 11 0 29.53 30.45 115.83 o 7 11 0 83.06 68.84 128.23 o 8 11 0 75.65 83.74 138.23 o 9 11 0 3.23 6.65 148.62 o 10 11 0 4.33 -0.03 117.49 o 0 12 0 7847.17 7923.38 212.16 o 1 12 0 1546.96 1499.44 161.43 o 2 12 0 1.82 5.85 49.13 o 3 12 0 804.58 698.31 71.03 o 4 12 0 1181.95 1195.38 103.56 o 5 12 0 1840.30 2143.31 163.74 o 6 12 0 654.99 672.45 163.89 o 7 12 0 57.94 -79.23 114.75 o 8 12 0 100.70 40.98 112.04 o 9 12 0 273.20 293.07 160.39 o 10 12 0 125.42 183.93 124.54 o 1 13 0 19.31 34.29 58.47 o 2 13 0 397.43 384.91 67.51 o 3 13 0 56.83 31.83 71.29 o 4 13 0 87.97 25.18 81.26 o 5 13 0 264.06 211.72 89.26 o 6 13 0 11.64 -29.23 92.66 o 7 13 0 188.02 65.24 110.60 o 8 13 0 76.87 12.26 106.56 o 9 13 0 78.06 46.90 120.48 o 0 14 0 8765.31 8903.86 311.17 o 1 14 0 14.14 11.38 71.44 o 2 14 0 153.07 -29.74 64.03 o 3 14 0 1098.13 1011.87 102.00 o 4 14 0 835.36 807.24 98.96 o 5 14 0 1846.27 1645.82 158.62 o 6 14 0 284.88 237.41 102.56 o 7 14 0 9.65 -60.51 133.99 o 8 14 0 198.91 197.06 133.45 o 9 14 0 359.23 217.80 123.53 o 1 15 0 1280.46 1217.14 161.01 o 2 15 0 949.20 891.22 98.36 o 3 15 0 8.86 -14.58 66.35 o 4 15 0 54.19 170.32 87.32 o 5 15 0 143.40 133.34 67.31 o 6 15 0 351.57 241.34 103.52 o 7 15 0 18.26 -39.59 111.01 o 8 15 0 0.59 -74.68 105.14 o 0 16 0 7.04 -17.29 188.02 o 1 16 0 1216.10 1090.84 163.33 o 2 16 0 1.60 23.75 96.02 o 3 16 0 13.85 23.33 80.57 o 4 16 0 135.33 78.03 72.97 o 5 16 0 454.77 465.95 88.49 o 6 16 0 220.58 227.25 115.54 o 7 16 0 6.07 54.71 132.02 o 8 16 0 197.45 185.79 125.73 o 1 17 0 37.12 -48.24 105.82 o 2 17 0 68.45 81.32 119.84 o 3 17 0 189.23 247.23 120.73 o 4 17 0 164.38 181.72 108.29 o 5 17 0 147.08 149.45 95.36 o 6 17 0 4.89 -1.04 60.96 o 7 17 0 37.92 60.51 142.63 o 0 18 0 206.11 1021.12 271.22 o 1 18 0 437.93 343.66 159.55 o 2 18 0 106.62 81.46 132.81 o 3 18 0 27.52 -49.90 112.12 o 4 18 0 467.71 461.40 275.54 o 5 18 0 105.40 28.58 85.41 o 6 18 0 72.61 9.49 63.20 o 1 19 0 20.10 -35.90 133.97 o 2 19 0 65.52 102.53 132.39 o 3 19 0 108.80 87.61 122.55 o 4 19 0 82.31 77.48 112.58 o 0 20 0 234.75 294.99 223.67 o 1 20 0 260.75 125.36 105.23 o 2 20 0 29.40 42.54 125.50 o 3 20 0 0.60 -4.97 84.37 o -12 1 1 345.61 392.52 98.85 o -11 1 1 597.77 538.98 94.15 o -10 1 1 29.49 -64.80 91.83 o -9 1 1 94.44 90.13 88.16 o -8 1 1 2222.21 2270.61 155.78 o -7 1 1 457.63 669.94 128.00 o -6 1 1 1050.22 1114.61 124.74 o -5 1 1 37.88 -25.26 79.71 o -4 1 1 911.44 1044.65 101.54 o -3 1 1 7035.15 6168.92 281.93 o -2 1 1 29.15 -16.30 35.89 o -1 1 1 9770.74 9333.09 297.90 o 1 1 1 12002.02 11236.43 1178.34 o 2 1 1 704.22 1008.82 78.88 o 3 1 1 559.23 415.22 74.51 o 4 1 1 5206.29 5768.22 191.12 o 5 1 1 44.19 136.43 83.20 o 6 1 1 676.02 792.20 108.21 o 7 1 1 1223.76 1255.59 137.89 o 8 1 1 825.10 827.52 140.85 o 9 1 1 44.35 12.40 100.67 o 10 1 1 94.83 105.36 118.53 o 11 1 1 573.81 571.01 116.63 o 12 1 1 1129.49 1027.71 230.72 o -12 2 1 2.99 -20.44 66.24 o -11 2 1 0.37 -53.47 123.57 o -10 2 1 94.63 68.93 90.95 o -9 2 1 0.64 -61.29 94.22 o -8 2 1 827.44 1034.12 117.92 o -7 2 1 184.31 232.94 90.06 o -6 2 1 16.69 64.64 68.15 o -5 2 1 536.07 471.05 70.88 o -4 2 1 473.51 456.40 61.90 o -3 2 1 2229.27 2094.38 99.65 o -2 2 1 1336.42 1356.78 81.37 o -1 2 1 14562.04 13684.50 405.11 o 0 2 1 9.55 90.09 30.88 o 1 2 1 76.53 55.92 20.92 o 2 2 1 426.93 573.77 122.10 o 3 2 1 3467.52 4216.69 199.90 o 4 2 1 1056.58 1164.80 115.08 o 5 2 1 79.59 79.53 74.87 o 6 2 1 1035.43 1193.46 133.66 o 7 2 1 27.84 -3.58 90.00 o 8 2 1 33.30 155.07 123.25 o 9 2 1 140.11 113.59 114.94 o 10 2 1 12.52 -4.69 80.54 o 11 2 1 0.65 59.48 74.79 o 12 2 1 38.59 13.30 80.41 o -12 3 1 279.89 203.73 83.62 o -11 3 1 324.76 465.89 157.22 o -10 3 1 711.59 623.68 124.49 o -9 3 1 613.02 684.69 116.68 o -8 3 1 1123.48 1285.34 134.85 o -7 3 1 1375.71 1438.05 116.68 o -6 3 1 2258.30 2338.00 128.60 o -5 3 1 3327.85 3489.26 170.60 o -4 3 1 5315.89 6235.53 271.68 o -3 3 1 1993.02 1667.68 75.97 o -2 3 1 13520.69 13932.81 360.43 o -1 3 1 6262.41 6653.51 436.41 o 0 3 1 727.52 882.19 66.11 o 1 3 1 18337.84 22963.64 1000.78 o 2 3 1 24853.90 29016.20 2099.39 o 3 3 1 6595.54 6751.51 369.55 o 4 3 1 2372.41 2394.15 214.49 o 5 3 1 35.12 96.95 77.07 o 6 3 1 2469.88 2547.21 395.48 o 7 3 1 1567.46 1614.58 160.24 o 8 3 1 922.61 991.03 174.51 o 9 3 1 174.56 171.11 91.45 o 10 3 1 287.71 288.64 97.36 o 11 3 1 465.01 352.83 133.45 o 12 3 1 83.92 44.64 87.72 o -12 4 1 1.16 -59.07 98.75 o -11 4 1 0.57 1.08 97.29 o -10 4 1 45.48 -83.55 100.90 o -9 4 1 63.12 138.34 128.33 o -8 4 1 152.22 359.43 105.75 o -7 4 1 180.78 350.76 101.28 o -6 4 1 183.15 164.72 69.63 o -5 4 1 25.83 -46.57 57.31 o -4 4 1 4748.77 5273.41 158.24 o -3 4 1 1190.31 1261.53 58.44 o -2 4 1 2732.60 2911.75 99.99 o -1 4 1 17.56 59.32 31.42 o 0 4 1 2333.80 2141.43 54.88 o 1 4 1 6340.41 9185.61 668.77 o 2 4 1 1926.69 2295.18 149.36 o 3 4 1 169.60 169.34 45.27 o 4 4 1 59.98 28.08 48.14 o 5 4 1 264.11 242.98 59.69 o 6 4 1 502.34 413.17 77.64 o 7 4 1 132.06 76.33 83.33 o 8 4 1 64.54 13.76 77.11 o 9 4 1 32.30 59.52 81.39 o 10 4 1 0.56 -69.14 110.31 o 11 4 1 0.38 -45.20 92.55 o 12 4 1 0.01 -24.85 62.47 o -12 5 1 403.85 258.85 130.28 o -11 5 1 774.33 871.61 237.18 o -10 5 1 100.77 158.25 141.50 o -9 5 1 35.59 23.77 169.65 o -8 5 1 650.54 705.63 153.79 o -7 5 1 2419.73 2993.57 153.64 o -6 5 1 3510.33 3756.94 157.61 o -5 5 1 2710.56 2923.54 123.24 o -4 5 1 6851.78 7278.92 221.40 o -3 5 1 10800.14 9976.33 466.50 o -2 5 1 6481.00 6623.30 205.25 o -1 5 1 5233.32 5091.49 160.82 o 0 5 1 185.20 169.78 33.21 o 1 5 1 36.02 20.20 28.38 o 2 5 1 3900.03 4356.10 119.77 o 3 5 1 18210.98 20569.10 330.51 o 4 5 1 1742.42 1615.35 156.65 o 5 5 1 403.77 494.05 72.63 o 6 5 1 3163.51 3330.95 153.65 o 7 5 1 4759.42 5025.57 479.31 o 8 5 1 917.84 1054.92 123.89 o 9 5 1 200.61 228.08 117.84 o 10 5 1 248.73 214.14 125.52 o 11 5 1 238.84 384.02 149.75 o 12 5 1 262.30 221.95 118.32 o -12 6 1 41.94 -6.38 87.44 o -11 6 1 55.31 -19.00 103.04 o -10 6 1 0.19 -60.37 121.58 o -9 6 1 118.92 79.73 136.54 o -8 6 1 52.86 56.80 108.99 o -7 6 1 45.14 82.99 134.15 o -6 6 1 1419.18 1692.41 129.06 o -5 6 1 292.79 295.29 65.25 o -4 6 1 5.58 76.59 51.31 o -3 6 1 234.20 152.30 71.15 o -2 6 1 75.89 60.59 36.61 o -1 6 1 326.93 414.88 36.05 o 0 6 1 100.36 265.66 34.06 o 1 6 1 275.84 386.82 35.92 o 2 6 1 5221.33 5118.07 276.03 o 3 6 1 8810.19 10323.01 502.07 o 4 6 1 26.08 -32.93 46.22 o 5 6 1 258.80 145.93 69.50 o 6 6 1 183.24 124.55 70.06 o 7 6 1 182.92 156.97 83.04 o 8 6 1 264.62 285.40 124.36 o 9 6 1 504.71 294.88 124.42 o 10 6 1 129.30 123.89 116.13 o 11 6 1 13.61 -37.29 89.52 o -12 7 1 222.99 194.17 114.89 o -11 7 1 74.11 121.01 109.12 o -10 7 1 690.17 604.63 189.11 o -9 7 1 181.37 221.14 165.53 o -8 7 1 544.93 712.80 167.48 o -7 7 1 4041.86 4188.89 263.03 o -6 7 1 2517.63 3236.72 353.34 o -5 7 1 3650.26 3769.01 134.11 o -4 7 1 7807.00 7992.12 159.45 o -3 7 1 1145.87 972.29 67.19 o -2 7 1 12386.93 11690.29 322.07 o -1 7 1 3927.95 3897.35 90.58 o 0 7 1 418.10 400.58 37.54 o 1 7 1 557.88 516.67 41.68 o 2 7 1 1984.22 1997.63 132.72 o 3 7 1 19471.35 21978.25 727.20 o 4 7 1 71.25 69.98 48.10 o 5 7 1 46.06 87.37 57.61 o 6 7 1 3021.50 3263.79 186.81 o 7 7 1 718.89 910.41 269.06 o 8 7 1 7922.10 9165.90 396.14 o 9 7 1 752.39 712.93 198.82 o 10 7 1 1.55 -47.23 121.06 o 11 7 1 21.08 39.90 115.26 o -11 8 1 125.01 62.40 103.70 o -10 8 1 2.50 -4.79 133.83 o -9 8 1 62.92 36.33 135.92 o -8 8 1 6.04 27.46 115.00 o -7 8 1 50.19 -47.15 105.59 o -6 8 1 0.95 16.26 114.42 o -5 8 1 912.59 985.47 141.54 o -4 8 1 2.34 54.29 100.41 o -3 8 1 495.27 393.64 58.27 o 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119.85 o 9 9 1 1218.88 1297.99 195.53 o 10 9 1 45.78 36.79 112.61 o 11 9 1 232.78 201.91 135.07 o -11 10 1 9.29 -20.17 97.25 o -10 10 1 55.30 -66.99 105.61 o -9 10 1 61.13 -2.62 137.08 o -8 10 1 5.46 160.49 186.40 o -7 10 1 130.21 38.68 127.42 o -6 10 1 2.38 19.80 116.60 o -5 10 1 114.45 79.39 80.47 o -4 10 1 335.72 283.94 90.85 o -3 10 1 208.52 176.73 56.66 o -2 10 1 373.26 339.79 41.16 o -1 10 1 41.36 29.40 44.69 o 0 10 1 102.33 58.57 37.99 o 1 10 1 364.63 335.68 47.32 o 2 10 1 4.57 -25.14 35.35 o 3 10 1 6.37 -17.31 41.88 o 4 10 1 1025.00 1024.99 90.08 o 5 10 1 8.41 -73.12 81.94 o 6 10 1 7.57 2.74 130.77 o 7 10 1 73.56 23.04 105.57 o 8 10 1 160.78 83.00 146.68 o 9 10 1 137.87 101.40 132.61 o 10 10 1 128.86 60.54 115.53 o -10 11 1 40.91 -23.05 142.31 o -9 11 1 138.99 130.05 140.12 o -8 11 1 1851.84 2854.82 387.92 o -7 11 1 1283.62 1310.77 204.70 o -6 11 1 844.86 747.18 205.84 o -5 11 1 468.22 384.89 93.06 o -4 11 1 127.79 38.15 70.88 o -3 11 1 1570.60 1447.43 94.43 o -2 11 1 1514.19 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