#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218806.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_2218806_Fobs loop_ _publ_author_name 'Ding, Yu' 'Zheng, Genwen' 'Fu, Zhengbing' 'Hu, Xinliang' _publ_section_title ; Poly[bis[\m-1,4-bis(imidazol-1-ylmethyl)benzene]dichloridocadmium(II)] ; _journal_coeditor_code SG2246 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m973 _journal_volume 64 _journal_year 2008 _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 105.642 _cell_angle_gamma 90.000 _cell_length_a 7.7983 _cell_length_b 12.8274 _cell_length_c 14.4190 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file sg2246Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 250913C_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 150.82 _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 1 0 0 17183.95 15311.82 317.03 o 2 0 0 8677.36 8397.48 122.23 o 3 0 0 1511.53 1386.08 40.19 o 4 0 0 4908.17 4532.61 57.69 o 5 0 0 6177.64 6250.86 76.69 o 6 0 0 39.12 34.01 8.66 o 7 0 0 11.38 6.51 6.22 o 8 0 0 785.10 808.08 55.63 o 9 0 0 583.83 664.72 54.80 o 1 1 0 2105.30 1927.22 19.08 o 2 1 0 457.28 424.17 10.75 o 3 1 0 977.85 989.82 20.35 o 4 1 0 130.74 161.93 8.21 o 5 1 0 525.49 562.04 16.57 o 6 1 0 0.97 1.81 3.08 o 7 1 0 22.48 17.70 6.39 o 8 1 0 0.28 13.33 7.74 o 9 1 0 0.14 0.00 7.65 o 0 2 0 20324.14 18141.45 133.94 o 1 2 0 7761.88 7455.54 61.18 o 2 2 0 5719.04 5478.20 28.40 o 3 2 0 2554.30 2364.66 33.37 o 4 2 0 1846.18 1783.91 25.21 o 5 2 0 2065.87 1720.23 139.85 o 6 2 0 752.19 773.35 25.95 o 7 2 0 901.28 944.73 31.27 o 8 2 0 333.14 368.69 21.75 o 9 2 0 308.25 327.50 28.45 o 1 3 0 5243.58 5232.23 63.88 o 2 3 0 1644.88 1699.19 20.04 o 3 3 0 819.96 938.52 13.79 o 4 3 0 48.91 51.52 5.21 o 5 3 0 7.60 5.36 3.82 o 6 3 0 111.34 102.91 11.49 o 7 3 0 96.54 97.21 12.58 o 8 3 0 0.06 0.00 5.05 o 9 3 0 0.23 0.00 10.36 o 0 4 0 16301.35 16283.93 108.35 o 1 4 0 3678.39 3689.74 39.91 o 2 4 0 7959.76 7795.96 73.76 o 3 4 0 7132.65 7154.60 49.97 o 4 4 0 425.96 434.24 14.30 o 5 4 0 339.81 322.06 15.83 o 6 4 0 1876.31 1883.31 41.15 o 7 4 0 1784.05 1807.42 44.03 o 8 4 0 186.10 220.94 24.35 o 1 5 0 445.81 435.31 8.26 o 2 5 0 1180.48 1280.33 19.11 o 3 5 0 1698.67 1690.49 25.01 o 4 5 0 77.75 67.54 6.90 o 5 5 0 854.89 809.30 24.84 o 6 5 0 33.08 34.37 7.58 o 7 5 0 5.99 4.59 6.96 o 8 5 0 21.05 31.34 11.77 o 0 6 0 2493.13 2296.43 36.54 o 1 6 0 2288.27 2206.86 26.59 o 2 6 0 2953.25 2800.96 44.68 o 3 6 0 5529.20 5415.09 46.03 o 4 6 0 1361.56 1304.18 25.38 o 5 6 0 1214.58 1213.19 33.91 o 6 6 0 794.06 794.51 36.69 o 7 6 0 206.63 180.04 21.96 o 8 6 0 695.87 754.44 69.25 o 1 7 0 939.35 1019.34 15.14 o 2 7 0 724.14 758.90 16.47 o 3 7 0 455.12 455.86 14.17 o 4 7 0 20.39 20.05 5.95 o 5 7 0 59.84 63.23 10.37 o 6 7 0 305.73 308.79 52.52 o 7 7 0 27.31 12.92 11.86 o 8 7 0 3.51 7.36 8.21 o 0 8 0 5686.89 5598.02 112.46 o 1 8 0 1430.04 1412.17 19.20 o 2 8 0 513.09 473.69 13.85 o 3 8 0 1236.94 1215.83 31.17 o 4 8 0 2622.88 2566.05 48.72 o 5 8 0 1678.12 1721.47 43.07 o 6 8 0 460.81 493.62 24.98 o 7 8 0 200.29 200.98 23.97 o 1 9 0 1202.58 1201.20 29.18 o 2 9 0 31.19 39.49 7.44 o 3 9 0 480.64 506.98 21.31 o 4 9 0 282.82 296.44 17.75 o 5 9 0 339.00 317.12 19.71 o 6 9 0 133.16 134.11 16.06 o 7 9 0 87.23 95.10 18.24 o 0 10 0 1629.20 1682.73 41.34 o 1 10 0 1615.02 1633.45 34.18 o 2 10 0 2740.23 2777.81 47.77 o 3 10 0 1598.50 1546.95 38.30 o 4 10 0 1205.53 1197.38 36.00 o 5 10 0 1490.21 1437.32 42.12 o 6 10 0 617.95 669.70 43.65 o 7 10 0 722.20 780.58 44.02 o 1 11 0 0.02 2.07 3.46 o 2 11 0 298.16 328.74 17.77 o 3 11 0 18.04 17.04 6.50 o 4 11 0 55.07 47.01 9.29 o 5 11 0 17.00 9.83 6.56 o 6 11 0 90.21 92.78 14.70 o 0 12 0 997.82 978.89 57.28 o 1 12 0 573.64 592.93 31.85 o 2 12 0 1734.29 1693.29 51.93 o 3 12 0 835.04 799.31 31.77 o 4 12 0 361.23 370.54 22.21 o 5 12 0 645.78 603.52 29.80 o 6 12 0 407.19 406.39 25.96 o 1 13 0 160.28 175.97 20.83 o 2 13 0 11.65 15.78 8.16 o 3 13 0 339.72 339.86 26.15 o 4 13 0 14.74 9.01 8.01 o 5 13 0 128.19 120.50 16.90 o 0 14 0 622.24 668.44 52.41 o 1 14 0 288.04 323.11 26.21 o 2 14 0 24.53 18.09 8.53 o 3 14 0 86.94 69.67 15.60 o 4 14 0 445.73 494.27 34.05 o 1 15 0 4.44 2.35 6.57 o 2 15 0 0.26 0.00 5.06 o -9 1 1 251.91 287.67 26.28 o -8 1 1 580.38 633.35 34.09 o -7 1 1 274.01 286.00 17.25 o -6 1 1 1947.28 1898.17 32.68 o -5 1 1 4396.15 4410.83 44.48 o -4 1 1 5626.63 5266.61 42.76 o -3 1 1 4038.09 3909.92 37.95 o -2 1 1 5902.67 6148.56 66.08 o -1 1 1 13463.26 13327.28 270.90 o 0 1 1 4276.48 4675.50 31.30 o 1 1 1 9121.85 8806.26 150.12 o 2 1 1 5349.11 4995.43 73.81 o 3 1 1 2137.91 2029.35 36.40 o 4 1 1 9323.31 9127.81 74.58 o 5 1 1 2367.96 2232.85 36.07 o 6 1 1 401.53 401.10 16.07 o 7 1 1 194.34 193.58 15.71 o 8 1 1 763.25 775.24 39.29 o 9 1 1 170.43 201.73 25.05 o -9 2 1 55.68 70.96 23.41 o -8 2 1 7.43 12.45 6.45 o -7 2 1 519.29 526.67 23.22 o -6 2 1 39.97 24.94 6.54 o -5 2 1 939.37 957.06 20.68 o -4 2 1 45.72 57.49 5.32 o -3 2 1 1567.84 1573.55 19.38 o -2 2 1 34.92 45.92 2.89 o -1 2 1 5879.98 5962.14 81.06 o 0 2 1 115.26 120.73 3.49 o 1 2 1 22745.27 21842.83 395.01 o 2 2 1 987.96 974.68 31.44 o 3 2 1 1650.82 1580.35 32.39 o 4 2 1 110.13 100.24 8.46 o 5 2 1 4.28 9.60 5.23 o 6 2 1 24.67 23.92 6.77 o 7 2 1 0.09 0.00 4.37 o 8 2 1 221.02 223.49 18.98 o 9 2 1 4.03 0.00 8.23 o -9 3 1 113.91 110.70 19.60 o -8 3 1 339.56 344.61 26.54 o -7 3 1 1133.88 1195.82 34.91 o -6 3 1 2183.63 2259.81 43.43 o -5 3 1 1427.76 1322.99 30.13 o -4 3 1 820.99 790.70 15.94 o -3 3 1 2409.96 2199.66 26.17 o -2 3 1 14574.61 14117.29 200.86 o -1 3 1 2334.12 2326.72 24.56 o 0 3 1 671.55 599.87 9.01 o 1 3 1 6950.67 6989.33 105.08 o 2 3 1 6661.10 6376.83 94.63 o 3 3 1 10451.52 10219.78 132.71 o 4 3 1 2844.99 2781.48 32.17 o 5 3 1 1831.03 1795.03 36.88 o 6 3 1 3337.07 3400.24 55.77 o 7 3 1 1777.00 1754.95 43.86 o 8 3 1 178.10 189.27 18.12 o -9 4 1 26.28 17.63 10.57 o -8 4 1 15.05 13.76 8.94 o -7 4 1 2.88 0.00 5.45 o -6 4 1 675.92 644.00 23.84 o -5 4 1 49.40 58.03 7.95 o -4 4 1 484.52 529.11 15.18 o -3 4 1 4.60 7.96 2.65 o -2 4 1 19.59 18.58 2.66 o -1 4 1 148.09 154.18 5.77 o 0 4 1 7.43 10.97 2.08 o 1 4 1 7971.89 5559.27 1947.48 o 2 4 1 109.19 104.62 6.17 o 3 4 1 16.16 16.25 4.15 o 4 4 1 41.44 47.93 6.28 o 5 4 1 82.25 74.97 9.39 o 6 4 1 75.28 70.27 10.36 o 7 4 1 44.59 46.02 9.59 o 8 4 1 16.56 15.54 9.63 o -8 5 1 391.76 382.78 29.11 o -7 5 1 1360.15 1312.42 49.04 o -6 5 1 1949.72 1927.74 54.71 o -5 5 1 701.85 662.70 21.99 o -4 5 1 4489.77 4574.66 44.70 o -3 5 1 5417.15 5220.84 71.41 o -2 5 1 16105.00 16329.82 196.24 o -1 5 1 6796.88 6830.18 65.28 o 0 5 1 1587.82 1596.27 21.46 o 1 5 1 2893.45 2751.15 42.57 o 2 5 1 4555.69 4417.16 66.67 o 3 5 1 897.89 841.32 18.71 o 4 5 1 891.20 850.45 21.01 o 5 5 1 723.74 733.84 24.49 o 6 5 1 1383.31 1371.74 36.50 o 7 5 1 893.48 944.82 45.73 o 8 5 1 20.81 21.14 10.77 o -8 6 1 0.35 2.49 7.59 o -7 6 1 178.43 179.24 21.53 o -6 6 1 288.32 302.23 30.20 o -5 6 1 542.62 567.97 24.59 o -4 6 1 4.48 7.23 3.29 o -3 6 1 499.33 426.41 13.55 o -2 6 1 84.28 84.38 6.44 o -1 6 1 62.92 61.61 3.92 o 0 6 1 412.90 415.23 9.35 o 1 6 1 3259.09 3380.00 34.40 o 2 6 1 135.71 112.58 7.05 o 3 6 1 1319.80 1374.91 24.56 o 4 6 1 53.45 57.28 6.92 o 5 6 1 12.52 13.66 4.44 o 6 6 1 87.85 103.58 16.12 o 7 6 1 8.62 0.54 5.85 o 8 6 1 32.26 33.40 12.52 o -8 7 1 447.26 441.64 32.77 o -7 7 1 424.53 437.75 30.13 o -6 7 1 218.71 210.95 21.80 o -5 7 1 444.60 462.17 21.69 o -4 7 1 4710.38 4554.84 61.62 o -3 7 1 2850.67 2861.73 45.09 o -2 7 1 959.64 1015.72 17.31 o -1 7 1 3554.09 3738.32 32.05 o 0 7 1 8411.23 8583.22 57.98 o 1 7 1 3307.69 3339.57 40.09 o 2 7 1 3248.31 3307.24 45.35 o 3 7 1 322.54 276.90 11.78 o 4 7 1 2343.12 2319.28 35.98 o 5 7 1 1301.49 1275.50 36.54 o 6 7 1 118.56 137.95 18.95 o 7 7 1 160.30 162.69 22.18 o 8 7 1 287.11 334.26 30.21 o -8 8 1 14.66 4.58 8.26 o -7 8 1 38.97 38.70 12.34 o -6 8 1 330.69 313.01 20.02 o -5 8 1 12.47 7.50 4.84 o -4 8 1 145.78 151.54 13.59 o -3 8 1 61.95 61.40 8.93 o -2 8 1 184.00 184.95 11.83 o -1 8 1 415.83 433.11 10.65 o 0 8 1 8.90 5.34 2.24 o 1 8 1 1058.19 1075.13 17.23 o 2 8 1 19.54 11.95 3.72 o 3 8 1 198.90 191.05 13.47 o 4 8 1 64.27 63.48 9.93 o 5 8 1 90.49 80.41 11.67 o 6 8 1 0.05 0.00 3.59 o 7 8 1 7.69 0.00 5.86 o -7 9 1 194.55 248.79 26.80 o -6 9 1 168.74 165.84 17.28 o -5 9 1 367.12 346.54 20.29 o -4 9 1 246.76 233.30 15.65 o -3 9 1 1216.59 1173.45 42.58 o -2 9 1 1325.50 1307.69 31.33 o -1 9 1 2069.42 2039.93 36.34 o 0 9 1 2864.18 3003.47 31.63 o 1 9 1 2597.69 2783.91 34.72 o 2 9 1 1721.80 1710.69 42.54 o 3 9 1 2098.98 2056.11 42.64 o 4 9 1 1028.74 975.55 31.73 o 5 9 1 645.98 583.82 26.51 o 6 9 1 288.00 299.41 20.65 o 7 9 1 319.54 319.91 29.13 o -7 10 1 45.68 43.42 13.91 o -6 10 1 84.71 68.74 12.63 o -5 10 1 13.87 13.68 6.17 o -4 10 1 1.23 4.83 4.51 o -3 10 1 626.70 634.28 24.70 o -2 10 1 308.03 292.48 16.07 o -1 10 1 492.53 497.65 17.11 o 0 10 1 1.15 0.91 2.26 o 1 10 1 24.72 23.45 5.88 o 2 10 1 51.26 60.63 9.26 o 3 10 1 1068.13 1030.15 31.57 o 4 10 1 90.94 91.52 12.60 o 5 10 1 41.71 38.18 10.90 o 6 10 1 0.62 4.51 5.23 o 7 10 1 1.86 2.40 8.48 o -6 11 1 771.35 733.82 33.04 o -5 11 1 448.42 425.32 25.88 o -4 11 1 70.58 69.46 11.29 o -3 11 1 1295.33 1309.48 36.61 o -2 11 1 2704.03 2713.21 68.48 o -1 11 1 3607.82 3579.95 64.90 o 0 11 1 408.68 382.53 24.13 o 1 11 1 1389.31 1348.74 42.31 o 2 11 1 1032.09 1050.29 39.62 o 3 11 1 830.78 860.59 30.13 o 4 11 1 147.00 152.89 15.87 o 5 11 1 40.67 39.82 9.51 o 6 11 1 442.57 442.20 26.51 o -6 12 1 56.10 43.87 14.88 o -5 12 1 99.17 72.83 13.03 o -4 12 1 5.19 2.30 4.79 o -3 12 1 42.71 41.29 9.00 o -2 12 1 47.32 40.08 10.38 o -1 12 1 253.35 241.96 20.52 o 0 12 1 116.23 122.72 17.03 o 1 12 1 448.56 433.00 29.06 o 2 12 1 56.68 44.68 11.21 o 3 12 1 38.85 28.61 18.90 o 4 12 1 160.83 150.41 16.58 o 5 12 1 88.54 100.31 17.86 o -5 13 1 575.24 596.24 30.37 o -4 13 1 799.28 822.38 33.37 o -3 13 1 532.40 514.67 44.08 o -2 13 1 406.69 423.36 28.94 o -1 13 1 1497.68 1413.13 65.78 o 0 13 1 1302.51 1254.90 48.23 o 1 13 1 1024.54 949.63 42.41 o 2 13 1 519.73 538.24 31.37 o 3 13 1 292.00 309.19 25.29 o 4 13 1 484.33 482.70 71.16 o 5 13 1 369.50 418.09 26.30 o -4 14 1 6.49 7.40 8.09 o -3 14 1 6.34 8.38 7.26 o -2 14 1 13.17 10.05 7.67 o -1 14 1 141.81 141.65 20.44 o 0 14 1 4.80 7.29 6.31 o 1 14 1 90.51 67.92 18.59 o 2 14 1 0.48 1.08 5.32 o 3 14 1 62.25 56.41 14.35 o 4 14 1 6.98 13.82 8.97 o -3 15 1 204.53 187.35 24.91 o -2 15 1 75.89 68.56 15.59 o -1 15 1 86.64 74.66 16.41 o 0 15 1 1025.30 1002.10 47.67 o 1 15 1 530.77 511.85 42.73 o 2 15 1 291.62 288.54 28.93 o -9 0 2 422.59 454.75 44.34 o -8 0 2 153.25 176.72 28.28 o -7 0 2 628.26 630.13 29.24 o -6 0 2 82.45 86.63 11.86 o -5 0 2 3739.79 3611.29 56.38 o -4 0 2 10725.12 10251.27 85.87 o -3 0 2 2828.60 2748.41 37.36 o -2 0 2 18808.56 18939.92 238.77 o -1 0 2 6616.79 7009.70 157.04 o 0 0 2 6702.13 7293.67 57.39 o 1 0 2 2112.98 2035.79 37.91 o 2 0 2 175.09 142.95 13.26 o 3 0 2 6245.01 5995.70 93.12 o 4 0 2 7110.26 6806.78 112.81 o 5 0 2 3030.86 2872.31 55.24 o 6 0 2 78.70 92.02 13.67 o 7 0 2 1389.13 1402.28 49.83 o 8 0 2 996.64 975.58 63.40 o -9 1 2 135.33 119.84 19.23 o -8 1 2 62.89 67.01 11.27 o -7 1 2 249.04 228.96 15.44 o -6 1 2 1.04 0.79 3.14 o -5 1 2 140.55 124.20 8.42 o -4 1 2 178.38 180.98 8.28 o -3 1 2 3311.77 3380.97 34.60 o -2 1 2 2503.02 2661.05 31.27 o -1 1 2 4513.14 4884.50 47.18 o 0 1 2 169.35 175.36 4.19 o 1 1 2 8575.35 8840.32 194.16 o 2 1 2 847.23 844.94 29.99 o 3 1 2 76.99 62.96 9.94 o 4 1 2 1893.54 1832.20 41.57 o 5 1 2 94.29 100.88 8.66 o 6 1 2 31.76 31.88 6.51 o 7 1 2 26.76 18.60 6.70 o 8 1 2 271.66 247.34 24.98 o -9 2 2 250.52 275.85 38.53 o -8 2 2 246.43 247.16 17.76 o -7 2 2 466.85 493.79 22.20 o -6 2 2 1269.49 1314.66 32.44 o -5 2 2 1718.29 1735.59 28.14 o -4 2 2 3000.49 2929.48 31.04 o -3 2 2 5681.17 5669.97 36.80 o -2 2 2 19517.05 19520.10 160.45 o -1 2 2 10919.09 10910.52 131.22 o 0 2 2 18475.51 10390.86 5046.11 o 1 2 2 4988.12 4956.01 112.46 o 2 2 2 9368.69 9077.57 234.35 o 3 2 2 5651.28 5494.32 134.87 o 4 2 2 1501.35 1410.26 36.67 o 5 2 2 1260.36 1230.06 25.61 o 6 2 2 679.53 656.42 25.23 o 7 2 2 986.60 985.97 33.52 o 8 2 2 568.45 584.50 28.08 o -9 3 2 85.26 87.37 17.36 o -8 3 2 5.26 3.53 6.59 o -7 3 2 176.09 185.33 16.12 o -6 3 2 14.21 20.30 5.91 o -5 3 2 460.81 473.53 14.26 o -4 3 2 103.65 105.59 6.41 o -3 3 2 852.98 911.44 13.40 o -2 3 2 790.95 907.42 10.20 o -1 3 2 1104.16 1134.61 17.33 o 0 3 2 1427.71 1431.62 39.89 o 1 3 2 10697.29 10728.50 214.82 o 2 3 2 3114.79 3140.35 70.63 o 3 3 2 0.10 0.59 2.51 o 4 3 2 465.21 498.35 40.50 o 5 3 2 98.30 100.22 10.77 o 6 3 2 227.62 222.16 15.79 o 7 3 2 9.69 9.84 5.93 o 8 3 2 165.97 172.61 17.89 o -9 4 2 183.49 214.67 25.51 o -8 4 2 414.54 395.71 28.57 o -7 4 2 828.15 865.67 38.55 o -6 4 2 2179.11 2151.84 42.02 o -5 4 2 1129.37 1098.17 27.10 o -4 4 2 453.90 429.07 10.22 o -3 4 2 3481.33 3400.36 30.50 o -2 4 2 9306.52 9060.40 75.73 o -1 4 2 3318.04 3306.20 32.85 o 0 4 2 7055.02 7052.34 87.24 o 1 4 2 7660.97 7823.20 241.08 o 2 4 2 4401.16 4237.37 104.20 o 3 4 2 2278.17 2063.46 51.93 o 4 4 2 18.11 39.43 6.01 o 5 4 2 406.86 401.42 18.75 o 6 4 2 2219.63 2160.49 49.24 o 7 4 2 214.31 246.60 18.29 o 8 4 2 291.44 333.39 27.76 o -9 5 2 95.48 97.06 31.39 o -8 5 2 272.21 284.00 26.09 o -7 5 2 94.50 109.78 17.51 o -6 5 2 52.57 47.00 11.55 o -5 5 2 81.68 74.19 12.39 o -4 5 2 0.72 0.00 2.02 o -3 5 2 1696.13 1556.28 20.64 o -2 5 2 96.59 94.57 7.53 o -1 5 2 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