#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215433.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_2215433_Fobs loop_ _publ_author_name 'Liu, Fa-Qian' 'Li, Rong-Xun' 'Li, Shao-Xiang' 'Sun, Li-Shui' 'Liu, Guang-Ye' _publ_section_title ; catena-Poly[[bis(1-vinyl-1H-imidazole-\kN^3^)copper(II)]-\m-phthalato-\k^2^O:O'] ; _journal_coeditor_code CV2291 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2441 _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 113.191 _cell_angle_gamma 90.000 _cell_length_a 16.5273 _cell_length_b 8.1800 _cell_length_c 14.4633 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file cv2291Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.73 _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 25972.27 3075.48 8448.07 o 4 0 0 107404.41 57721.70 550.87 o 6 0 0 19645.79 16201.38 214.57 o 8 0 0 28266.74 23753.07 333.79 o 10 0 0 5958.31 5494.93 72.00 o 12 0 0 4801.50 4750.41 74.57 o 14 0 0 2025.46 2044.67 143.57 o 16 0 0 1516.34 1877.85 59.59 o 18 0 0 474.57 546.63 44.59 o 1 1 0 23781.62 23662.31 254.81 o 3 1 0 187.66 267.50 9.80 o 5 1 0 65.01 50.49 5.90 o 7 1 0 3313.84 2431.72 60.09 o 9 1 0 1406.45 1375.22 49.65 o 11 1 0 1183.66 1040.79 34.55 o 13 1 0 963.29 954.15 61.67 o 15 1 0 938.70 1099.10 43.92 o 17 1 0 697.26 846.79 49.49 o 0 2 0 9729.50 11244.60 79.69 o 2 2 0 5223.66 5559.16 106.10 o 4 2 0 22.14 39.01 6.26 o 6 2 0 1956.52 1568.19 30.75 o 8 2 0 2824.80 2652.02 113.06 o 10 2 0 1512.27 1246.46 58.19 o 12 2 0 716.68 651.16 30.39 o 14 2 0 1467.91 1540.92 49.86 o 16 2 0 660.33 753.36 41.47 o 18 2 0 529.69 666.01 77.95 o 1 3 0 3551.46 3548.97 79.53 o 3 3 0 2687.17 3018.03 39.80 o 5 3 0 2236.65 2059.82 45.54 o 7 3 0 4736.96 4964.59 90.60 o 9 3 0 3639.40 3376.96 67.36 o 11 3 0 1178.73 1200.72 66.41 o 13 3 0 1667.46 1549.55 50.86 o 15 3 0 1120.43 1130.09 87.60 o 17 3 0 507.86 553.78 37.72 o 0 4 0 129.51 172.98 17.08 o 2 4 0 16116.68 17174.43 104.43 o 4 4 0 1727.48 1819.32 37.68 o 6 4 0 8706.38 9028.44 105.94 o 8 4 0 2859.44 2766.78 53.56 o 10 4 0 1655.01 1626.70 46.06 o 12 4 0 798.00 756.85 37.19 o 14 4 0 389.60 413.87 29.61 o 16 4 0 170.14 159.14 25.14 o 1 5 0 2681.75 2796.25 49.08 o 3 5 0 6669.58 7028.70 158.28 o 5 5 0 6947.96 7340.64 126.65 o 7 5 0 4683.98 4768.97 73.01 o 9 5 0 2259.13 2235.73 55.01 o 11 5 0 1626.67 1631.04 51.96 o 13 5 0 586.79 641.01 37.65 o 15 5 0 263.54 208.19 29.07 o 0 6 0 2657.77 2679.20 77.48 o 2 6 0 3502.00 3497.04 62.95 o 4 6 0 6977.44 7070.07 149.11 o 6 6 0 4509.17 4683.44 121.75 o 8 6 0 2352.31 2299.42 58.47 o 10 6 0 1642.78 1830.16 56.42 o 12 6 0 1229.46 1293.95 70.36 o 14 6 0 268.26 309.40 42.69 o 1 7 0 508.31 515.91 30.08 o 3 7 0 7.44 16.37 12.88 o 5 7 0 91.91 72.26 18.17 o 7 7 0 5.86 1.38 14.12 o 9 7 0 27.47 60.81 16.01 o 11 7 0 289.58 349.99 31.19 o 13 7 0 92.88 110.05 26.49 o 0 8 0 639.61 642.60 49.33 o 2 8 0 495.10 278.34 221.37 o 4 8 0 1523.71 1462.48 53.11 o 6 8 0 447.29 415.43 32.51 o 8 8 0 304.56 275.36 28.98 o 10 8 0 636.29 645.78 59.77 o 1 9 0 565.92 600.57 51.23 o 3 9 0 823.48 785.19 45.28 o 5 9 0 523.30 552.49 38.67 o 7 9 0 134.48 163.63 29.41 o 0 10 0 297.04 324.15 49.97 o 2 10 0 354.35 420.88 38.11 o -19 1 1 0.01 -14.33 20.68 o -17 1 1 0.11 -26.72 32.41 o -15 1 1 40.54 50.22 16.41 o -13 1 1 43.90 47.23 14.26 o -11 1 1 0.11 13.75 10.33 o -9 1 1 122.11 108.89 20.87 o -7 1 1 4.24 -6.44 6.44 o -5 1 1 40.85 54.17 6.12 o -3 1 1 10623.96 11860.63 203.19 o -1 1 1 6260.48 7271.49 336.01 o 1 1 1 537.72 635.95 11.70 o 3 1 1 1226.17 1383.69 64.99 o 5 1 1 2029.30 1789.75 171.88 o 7 1 1 3.06 16.15 7.27 o 9 1 1 234.69 181.50 14.09 o 11 1 1 236.46 289.20 21.28 o 13 1 1 22.29 26.36 13.50 o 15 1 1 215.55 212.49 27.28 o 17 1 1 31.86 25.13 23.25 o -18 2 1 4.12 17.03 17.66 o -16 2 1 24.53 25.44 18.14 o -14 2 1 52.59 36.43 23.24 o -12 2 1 5.31 7.55 12.18 o -10 2 1 2.40 -0.89 8.38 o -8 2 1 3513.65 3549.15 67.52 o -6 2 1 1215.01 1205.02 26.72 o -4 2 1 1870.19 1966.84 28.96 o -2 2 1 67289.98 65474.02 2755.89 o 0 2 1 12231.62 13708.59 272.76 o 2 2 1 6085.23 6476.75 115.43 o 4 2 1 39.32 45.13 6.59 o 6 2 1 61.78 47.26 17.55 o 8 2 1 626.44 578.89 59.30 o 10 2 1 37.28 30.40 11.05 o 12 2 1 8.87 21.84 17.71 o 14 2 1 64.19 96.29 42.53 o 16 2 1 6.08 24.90 39.21 o -17 3 1 44.70 29.11 18.28 o -15 3 1 16.09 40.26 61.98 o -13 3 1 1.92 1.13 14.23 o -11 3 1 143.60 130.10 14.94 o -9 3 1 483.43 566.42 25.38 o -7 3 1 1362.11 1455.55 34.10 o -5 3 1 626.31 600.57 20.35 o -3 3 1 8612.62 9621.75 245.56 o -1 3 1 44.33 12.74 5.92 o 1 3 1 1071.13 1359.27 37.95 o 3 3 1 1090.00 1184.61 26.16 o 5 3 1 10.44 26.28 7.65 o 7 3 1 1568.89 1536.97 72.74 o 9 3 1 343.51 279.13 21.38 o 11 3 1 0.19 7.47 9.93 o 13 3 1 30.40 8.72 19.29 o 15 3 1 97.55 118.25 24.19 o 17 3 1 2.69 24.69 17.54 o -16 4 1 80.76 72.61 21.12 o -14 4 1 7.08 -13.88 16.43 o -12 4 1 45.23 49.36 15.50 o -10 4 1 22.53 17.80 12.51 o -8 4 1 831.10 945.83 32.31 o -6 4 1 1522.97 1503.15 66.09 o -4 4 1 944.09 1027.44 54.71 o -2 4 1 70.52 99.26 11.83 o 0 4 1 812.20 978.52 25.94 o 2 4 1 2429.94 2649.76 77.48 o 4 4 1 125.25 143.53 24.67 o 6 4 1 696.67 649.02 27.01 o 8 4 1 629.25 684.33 44.91 o 10 4 1 375.81 393.24 25.74 o 12 4 1 55.15 96.12 31.94 o 14 4 1 0.09 -4.69 14.49 o 16 4 1 22.01 8.59 18.23 o -15 5 1 5.31 11.17 17.42 o -13 5 1 166.58 127.81 22.31 o -11 5 1 33.15 3.84 15.51 o -9 5 1 7.20 32.00 11.74 o -7 5 1 665.50 627.07 41.43 o -5 5 1 11.86 8.50 22.77 o -3 5 1 687.91 681.90 26.27 o -1 5 1 17.99 20.01 8.96 o 1 5 1 240.40 278.11 17.21 o 3 5 1 0.00 -11.62 11.62 o 5 5 1 68.61 112.80 23.88 o 7 5 1 40.07 31.18 15.97 o 9 5 1 195.91 164.18 22.03 o 11 5 1 1.04 -16.43 16.43 o 13 5 1 3.00 7.54 33.21 o 15 5 1 10.89 18.77 17.65 o -14 6 1 4.29 -20.13 20.13 o -12 6 1 0.01 -16.07 18.30 o -10 6 1 296.25 311.74 25.03 o -8 6 1 249.60 248.17 22.37 o -6 6 1 1.02 9.07 14.18 o -4 6 1 1810.76 1604.81 48.70 o -2 6 1 15.66 24.71 10.63 o 0 6 1 606.62 597.83 28.53 o 2 6 1 36.41 50.98 13.12 o 4 6 1 1310.80 1448.16 42.15 o 6 6 1 331.35 295.34 23.75 o 8 6 1 36.47 29.08 16.75 o 10 6 1 43.71 52.35 17.10 o 12 6 1 2.49 16.98 29.41 o 14 6 1 0.51 8.91 19.12 o -13 7 1 4.53 -8.24 21.33 o -11 7 1 24.27 29.86 20.86 o -9 7 1 89.66 85.78 21.35 o -7 7 1 13.66 14.33 19.18 o -5 7 1 0.41 -14.00 16.51 o -3 7 1 101.30 137.44 40.95 o -1 7 1 75.82 77.94 16.21 o 1 7 1 144.58 144.59 18.11 o 3 7 1 45.96 65.64 15.71 o 5 7 1 48.41 25.62 18.50 o 7 7 1 0.00 -24.25 32.10 o 9 7 1 2.35 19.28 32.41 o 11 7 1 14.12 2.10 19.40 o -10 8 1 8.13 -5.79 20.67 o -8 8 1 65.69 53.60 22.63 o -6 8 1 1.35 -14.77 19.23 o -4 8 1 81.27 44.36 34.31 o -2 8 1 109.04 68.21 33.21 o 0 8 1 108.69 69.26 18.28 o 2 8 1 6.57 0.84 29.73 o 4 8 1 4.62 -15.47 17.54 o 6 8 1 0.83 -9.54 26.72 o 8 8 1 0.01 17.16 40.00 o 10 8 1 0.12 -10.10 20.84 o -7 9 1 29.34 26.06 34.31 o -5 9 1 32.35 26.16 26.05 o -3 9 1 139.48 153.10 25.94 o -1 9 1 100.32 97.10 40.48 o 1 9 1 14.12 2.49 24.98 o 3 9 1 4.11 -5.40 25.62 o 5 9 1 3.02 34.81 19.18 o 7 9 1 0.22 -5.11 20.01 o -2 10 1 12.24 8.44 25.30 o 0 10 1 3.68 -23.55 23.55 o -18 0 2 180.34 239.49 48.38 o -16 0 2 432.18 506.84 30.63 o -14 0 2 49.02 62.42 13.74 o -12 0 2 1432.41 1323.89 38.68 o -10 0 2 8666.22 7628.21 191.17 o -8 0 2 34.69 27.80 13.12 o -6 0 2 1277.46 1108.86 22.47 o -4 0 2 11547.75 11307.36 143.42 o -2 0 2 25077.72 24806.20 277.17 o 0 0 2 389.23 477.37 9.39 o 2 0 2 1846.54 1674.34 21.58 o 4 0 2 21075.46 18169.40 284.93 o 6 0 2 17140.24 14623.36 93.25 o 8 0 2 4028.86 3145.42 67.36 o 10 0 2 2378.99 2149.28 108.63 o 12 0 2 1112.45 1150.88 40.77 o 14 0 2 626.08 658.87 36.21 o 16 0 2 1317.18 1330.95 54.43 o -19 1 2 546.42 653.55 41.43 o -17 1 2 1373.62 1510.66 53.32 o -15 1 2 1491.96 1504.20 49.30 o -13 1 2 2859.30 2724.76 115.74 o -11 1 2 13664.19 12587.75 424.71 o -9 1 2 15396.53 13668.34 128.08 o -7 1 2 14145.11 12440.65 773.69 o -5 1 2 5267.87 4990.82 440.05 o -3 1 2 40093.45 37027.05 2817.39 o -1 1 2 24462.13 27073.89 2175.43 o 1 1 2 14300.85 14703.29 1128.35 o 3 1 2 13725.70 13311.93 1756.88 o 5 1 2 25756.11 23826.78 1818.70 o 7 1 2 8449.33 7875.54 169.19 o 9 1 2 1736.35 1401.00 37.45 o 11 1 2 2096.81 2092.45 50.87 o 13 1 2 108.95 120.55 18.66 o 15 1 2 1188.44 1382.24 53.86 o 17 1 2 288.36 356.26 50.44 o -18 2 2 344.69 392.94 34.88 o -16 2 2 730.65 725.51 37.56 o -14 2 2 623.91 635.13 33.34 o -12 2 2 1644.78 1526.09 43.64 o -10 2 2 4985.02 4583.60 133.45 o -8 2 2 3621.67 3191.03 54.55 o -6 2 2 334.30 239.38 12.40 o -4 2 2 6520.18 6515.05 306.28 o -2 2 2 9047.61 10148.14 495.87 o 0 2 2 5634.73 6254.80 315.93 o 2 2 2 3738.08 4010.55 52.34 o 4 2 2 12344.06 12495.40 666.48 o 6 2 2 7240.76 6985.13 426.77 o 8 2 2 4653.86 4061.85 275.92 o 10 2 2 1789.61 1655.64 98.19 o 12 2 2 1328.80 1343.00 44.09 o 14 2 2 762.30 782.01 38.79 o 16 2 2 669.95 701.21 43.37 o -17 3 2 218.77 243.27 28.17 o -15 3 2 1038.77 972.49 43.13 o -13 3 2 447.55 396.36 31.31 o -11 3 2 1227.09 1095.73 37.54 o -9 3 2 2654.57 2554.47 69.41 o -7 3 2 740.76 578.92 48.07 o -5 3 2 1376.44 1354.66 59.61 o -3 3 2 6478.86 6197.76 268.01 o -1 3 2 1053.99 1017.78 50.91 o 1 3 2 723.37 609.29 18.66 o 3 3 2 1260.63 984.67 73.05 o 5 3 2 1186.94 1205.82 47.28 o 7 3 2 1093.99 856.07 29.40 o 9 3 2 1515.37 1411.26 102.30 o 11 3 2 341.16 305.84 27.35 o 13 3 2 1160.04 1123.91 44.82 o 15 3 2 83.69 89.94 22.31 o -16 4 2 555.77 591.60 42.85 o -14 4 2 1756.65 1721.54 104.83 o -12 4 2 962.25 939.17 37.84 o -10 4 2 1335.99 1298.62 40.08 o -8 4 2 5481.74 5475.02 74.35 o -6 4 2 2549.07 2654.66 75.74 o -4 4 2 20579.34 21537.72 786.18 o -2 4 2 6019.87 6502.67 138.99 o 0 4 2 12891.63 14784.83 586.79 o 2 4 2 7344.74 8184.75 319.56 o 4 4 2 5253.53 5758.21 143.26 o 6 4 2 3615.37 3767.43 141.68 o 8 4 2 3627.74 3721.71 198.44 o 10 4 2 2861.10 2828.83 99.93 o 12 4 2 1880.59 1869.05 95.03 o 14 4 2 986.83 987.48 82.38 o 16 4 2 274.97 356.03 84.75 o -17 5 2 534.79 494.63 40.70 o -15 5 2 578.54 535.42 38.44 o -13 5 2 1497.47 1570.24 53.22 o -11 5 2 317.94 320.01 25.60 o -9 5 2 1922.79 1982.00 60.88 o -7 5 2 2930.45 3194.72 66.41 o -5 5 2 10006.58 10344.75 158.28 o -3 5 2 4592.27 4402.85 194.65 o -1 5 2 7849.89 8035.78 155.59 o 1 5 2 3650.59 3783.39 58.70 o 3 5 2 3473.79 3549.11 92.66 o 5 5 2 917.29 901.15 32.76 o 7 5 2 1052.06 1097.60 38.24 o 9 5 2 1591.89 1477.18 85.23 o 11 5 2 1145.95 1263.98 49.07 o 13 5 2 907.62 870.79 57.87 o 15 5 2 161.62 166.72 34.15 o -14 6 2 244.36 269.81 28.47 o -12 6 2 115.82 99.02 22.60 o -10 6 2 10.67 23.00 24.35 o -8 6 2 223.89 212.65 22.36 o -6 6 2 1965.85 1914.37 93.77 o -4 6 2 1058.90 994.65 36.44 o -2 6 2 963.07 809.48 101.83 o 0 6 2 1349.68 1355.75 41.03 o 2 6 2 1277.50 1329.23 85.54 o 4 6 2 494.89 498.19 30.83 o 6 6 2 398.76 358.97 33.84 o 8 6 2 508.44 500.58 32.31 o 10 6 2 1172.89 1241.46 49.75 o 12 6 2 726.11 735.39 41.53 o -13 7 2 958.61 1005.41 49.07 o -11 7 2 655.08 731.47 40.06 o -9 7 2 775.71 817.09 38.01 o -7 7 2 3159.36 3174.69 71.10 o -5 7 2 3625.77 3492.55 151.80 o -3 7 2 1994.30 2049.74 55.23 o -1 7 2 1985.66 1817.61 51.17 o 1 7 2 2603.97 2814.48 62.95 o 3 7 2 1282.22 1198.87 61.03 o 5 7 2 539.44 525.29 66.73 o 7 7 2 321.40 329.31 56.61 o 9 7 2 414.63 445.26 57.71 o 11 7 2 442.28 472.52 71.00 o -12 8 2 105.55 81.55 27.95 o -10 8 2 20.67 34.17 20.62 o -8 8 2 92.89 118.66 23.36 o -6 8 2 822.06 713.33 61.67 o -4 8 2 90.69 107.94 46.65 o -2 8 2 173.83 211.68 68.31 o 0 8 2 263.34 217.60 27.99 o 2 8 2 743.71 710.92 40.00 o 4 8 2 245.45 227.66 26.61 o 6 8 2 182.81 164.17 26.54 o 8 8 2 256.09 277.74 30.32 o 10 8 2 183.08 181.99 28.39 o -9 9 2 119.02 131.40 26.72 o -7 9 2 498.15 447.32 47.75 o -5 9 2 316.51 263.65 31.09 o -3 9 2 155.49 153.55 110.84 o -1 9 2 141.48 117.69 26.59 o 1 9 2 533.11 216.17 170.30 o 3 9 2 379.19 372.36 41.90 o 5 9 2 189.76 175.30 27.06 o 7 9 2 230.13 253.56 30.39 o 0 10 2 398.80 375.06 54.39 o -19 1 3 21.24 17.62 20.82 o -17 1 3 366.42 242.34 190.38 o -15 1 3 27.96 8.96 15.39 o -13 1 3 57.76 20.03 18.34 o -11 1 3 20.22 52.32 10.91 o -9 1 3 1.27 5.78 9.33 o -7 1 3 189.23 181.77 11.66 o -5 1 3 140.10 156.07 29.41 o -3 1 3 2411.12 2462.84 394.19 o -1 1 3 645.82 733.34 103.09 o 1 1 3 8019.09 7643.66 4965.94 o 3 1 3 7352.83 7273.90 1042.81 o 5 1 3 5300.21 5498.94 473.73 o 7 1 3 21.25 10.48 7.91 o 9 1 3 1579.96 1476.80 40.68 o 11 1 3 247.55 179.81 26.25 o 13 1 3 769.69 742.06 37.42 o 15 1 3 10.64 9.18 21.12 o 17 1 3 35.75 29.28 43.64 o -18 2 3 4.93 -7.56 19.13 o -16 2 3 230.99 314.86 51.23 o -14 2 3 440.79 446.71 26.46 o -12 2 3 541.36 591.66 26.72 o -10 2 3 216.41 238.57 17.44 o -8 2 3 206.68 268.65 16.29 o -6 2 3 272.25 227.26 12.41 o -4 2 3 475.91 491.05 18.97 o -2 2 3 99.45 128.21 8.71 o 0 2 3 12.04 35.09 6.35 o 2 2 3 11150.67 12553.22 447.80 o 4 2 3 3833.64 4292.93 269.12 o 6 2 3 529.23 468.24 60.72 o 8 2 3 43.30 58.95 13.60 o 10 2 3 0.35 13.35 17.71 o 12 2 3 7.69 8.34 13.36 o 14 2 3 172.30 146.46 24.49 o 16 2 3 9.67 -1.92 32.73 o -17 3 3 8.30 1.53 15.96 o -15 3 3 4.44 -4.11 15.21 o -13 3 3 1112.08 909.44 38.01 o -11 3 3 2.98 -13.44 13.44 o -9 3 3 206.89 197.65 34.63 o -7 3 3 1112.95 1183.69 29.96 o -5 3 3 13.91 3.22 7.56 o -3 3 3 5783.64 5319.93 3413.19 o -1 3 3 3370.56 4017.39 222.32 o 1 3 3 296.64 301.24 14.64 o 3 3 3 222.96 227.24 14.65 o 5 3 3 34.53 72.08 15.81 o 7 3 3 1433.13 1573.27 82.38 o 9 3 3 236.50 233.50 22.45 o 11 3 3 1199.28 1189.39 43.92 o 13 3 3 39.40 77.65 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