#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:40:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181185 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226420.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_2226420_Fobs loop_ _publ_author_name 'He, Ren-Ling' 'Meng, Fan-Jin' 'Wang, Guan-Hua' 'Yang, Wei' 'Xu, Jing-Wei' _publ_section_title ; catena-Poly[[dichloridozinc(II)]-\m-1,1'-(butane-1,4-diyl)diimidazole-\k^2^N^3^:N^3'^] ; _journal_coeditor_code EZ2200 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m750 _journal_volume 66 _journal_year 2010 _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 92.908 _cell_angle_gamma 90.000 _cell_length_a 7.8090 _cell_length_b 11.6001 _cell_length_c 15.8047 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8090 _cod_data_source_file ez2200Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0171 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.76 _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 21636.75 24905.10 277.65 o 2 0 0 4134.99 4224.31 53.90 o 3 0 0 3632.90 4011.85 60.86 o 4 0 0 310.10 284.40 24.51 o 5 0 0 5562.54 5243.70 259.91 o 6 0 0 3367.20 3245.68 122.31 o 7 0 0 2.15 -1.34 29.13 o 8 0 0 409.06 434.39 64.54 o 9 0 0 1722.81 1631.81 122.56 o 1 1 0 0.83 -3.13 3.81 o 2 1 0 7257.98 7785.67 57.61 o 3 1 0 21.85 42.29 8.76 o 4 1 0 741.28 641.74 23.73 o 5 1 0 2661.16 2762.34 74.58 o 6 1 0 2185.67 2141.57 70.84 o 7 1 0 151.69 177.40 31.63 o 8 1 0 5.28 15.79 19.06 o 9 1 0 312.10 411.44 56.96 o 0 2 0 1700.79 1924.29 55.72 o 1 2 0 278.97 239.34 16.00 o 2 2 0 1567.67 1517.58 29.41 o 3 2 0 2512.36 2486.28 41.63 o 4 2 0 73.62 98.19 12.89 o 5 2 0 503.03 471.00 38.58 o 6 2 0 1426.02 1322.62 69.65 o 7 2 0 726.92 696.63 53.69 o 8 2 0 194.18 243.60 47.62 o 9 2 0 527.56 504.16 74.50 o 1 3 0 3314.08 3657.05 68.63 o 2 3 0 176.56 240.48 20.78 o 3 3 0 7741.90 8068.91 109.11 o 4 3 0 14870.60 14805.48 163.00 o 5 3 0 5501.84 5414.15 118.86 o 6 3 0 1951.27 1776.09 75.28 o 7 3 0 89.32 132.63 39.97 o 8 3 0 266.95 241.36 56.79 o 9 3 0 646.59 842.18 101.18 o 0 4 0 337.49 349.57 40.84 o 1 4 0 3736.81 4044.91 163.82 o 2 4 0 7033.95 7328.57 99.16 o 3 4 0 8548.16 8569.03 252.95 o 4 4 0 902.04 808.78 38.46 o 5 4 0 380.00 411.78 62.13 o 6 4 0 2.36 4.68 29.90 o 7 4 0 25.03 4.70 32.43 o 8 4 0 4.96 -13.37 31.34 o 9 4 0 1.95 90.50 43.04 o 1 5 0 5721.99 5958.73 111.28 o 2 5 0 2661.04 2609.61 63.44 o 3 5 0 379.78 470.01 59.30 o 4 5 0 27.21 23.78 16.39 o 5 5 0 132.26 94.46 35.29 o 6 5 0 559.30 548.95 73.97 o 7 5 0 1099.12 1104.55 156.33 o 8 5 0 939.72 915.50 103.48 o 9 5 0 21.22 107.99 66.34 o 0 6 0 255.44 284.17 46.34 o 1 6 0 378.13 378.67 32.13 o 2 6 0 3662.38 3790.99 84.12 o 3 6 0 141.16 150.60 24.42 o 4 6 0 1227.11 1208.53 54.42 o 5 6 0 4.89 81.91 32.26 o 6 6 0 83.12 148.60 45.71 o 7 6 0 0.02 22.63 30.32 o 8 6 0 28.08 -2.08 35.55 o 1 7 0 2250.75 2448.22 83.44 o 2 7 0 7441.94 7574.98 128.12 o 3 7 0 1222.01 1246.64 79.39 o 4 7 0 275.09 316.54 50.71 o 5 7 0 444.91 490.72 68.84 o 6 7 0 447.29 628.93 112.83 o 7 7 0 3327.02 3365.94 164.08 o 8 7 0 1841.85 1843.17 206.81 o 0 8 0 122.50 175.95 49.62 o 1 8 0 1787.93 1719.64 169.82 o 2 8 0 2298.13 2335.41 75.54 o 3 8 0 3033.28 3131.06 122.39 o 4 8 0 1025.29 927.06 78.77 o 5 8 0 2.36 -2.73 26.38 o 6 8 0 0.22 -17.73 21.40 o 7 8 0 0.77 39.42 37.75 o 1 9 0 1105.37 1009.22 58.93 o 2 9 0 400.13 417.87 57.67 o 3 9 0 472.66 573.58 97.16 o 4 9 0 1315.95 1288.57 183.12 o 5 9 0 214.88 239.71 76.31 o 6 9 0 3.82 63.81 34.91 o 7 9 0 39.97 4.96 40.29 o 0 10 0 99.64 153.57 37.42 o 1 10 0 2097.85 2035.52 104.51 o 2 10 0 1279.80 1400.65 100.58 o 3 10 0 1918.26 2029.02 111.42 o 4 10 0 1102.28 1281.62 122.59 o 5 10 0 32.72 61.68 44.41 o 6 10 0 348.52 464.29 73.20 o 1 11 0 1.46 0.11 21.97 o 2 11 0 207.35 256.28 69.87 o 3 11 0 64.98 80.62 58.30 o 4 11 0 325.65 469.22 67.52 o 5 11 0 1062.27 928.76 92.84 o 6 11 0 738.03 758.33 109.01 o 0 12 0 3546.27 4032.43 244.13 o 1 12 0 1383.48 1741.37 192.08 o 2 12 0 50.03 58.88 31.47 o 3 12 0 61.31 51.70 28.59 o 4 12 0 36.91 3.71 31.42 o 5 12 0 278.40 397.36 66.23 o 1 13 0 9.05 -19.46 41.38 o 2 13 0 44.76 133.91 47.21 o 3 13 0 160.15 137.73 40.39 o 4 13 0 58.40 111.15 35.08 o 0 14 0 959.01 1172.96 177.54 o 1 14 0 535.25 651.33 97.49 o 2 14 0 160.14 286.28 62.68 o -9 1 1 116.12 154.04 44.85 o -8 1 1 979.47 835.36 76.80 o -7 1 1 506.24 451.49 44.82 o -6 1 1 1869.33 1631.83 142.22 o -5 1 1 3050.07 2812.95 58.17 o -4 1 1 1242.31 1152.30 32.50 o -3 1 1 3309.97 3242.66 71.64 o -2 1 1 8418.60 8429.70 76.14 o -1 1 1 395.02 410.43 12.33 o 0 1 1 370.44 381.22 11.18 o 1 1 1 291.54 292.77 13.73 o 2 1 1 52.90 46.59 10.07 o 3 1 1 135.06 120.84 13.85 o 4 1 1 1977.43 1889.66 55.14 o 5 1 1 1356.62 1288.81 53.69 o 6 1 1 413.82 350.65 38.19 o 7 1 1 1386.83 1394.48 68.27 o 8 1 1 854.46 751.73 58.33 o 9 1 1 678.21 783.67 127.61 o -9 2 1 471.20 462.56 205.97 o -8 2 1 190.00 166.47 41.91 o -7 2 1 103.56 94.34 26.50 o -6 2 1 0.35 19.74 19.06 o -5 2 1 1365.15 1358.02 42.83 o -4 2 1 4686.68 4500.79 78.07 o -3 2 1 1943.03 1697.65 33.73 o -2 2 1 7055.56 7022.37 201.87 o -1 2 1 2980.26 3192.40 41.79 o 0 2 1 9803.71 10532.07 88.12 o 1 2 1 31043.09 33070.57 707.55 o 2 2 1 9432.82 9531.90 93.08 o 3 2 1 7487.07 7508.06 84.83 o 4 2 1 2223.71 2135.24 45.97 o 5 2 1 1160.42 1143.94 53.18 o 6 2 1 12.82 18.96 20.55 o 7 2 1 121.00 151.87 29.77 o 8 2 1 183.05 294.73 70.83 o 9 2 1 43.84 143.00 45.07 o -9 3 1 170.90 237.26 59.37 o -8 3 1 299.20 393.39 67.50 o -7 3 1 3.70 26.70 28.08 o -6 3 1 156.93 193.34 34.20 o -5 3 1 984.13 981.25 36.79 o -4 3 1 1815.75 1683.69 44.61 o -3 3 1 6341.14 6393.52 141.43 o -2 3 1 1201.11 1192.49 38.63 o -1 3 1 307.70 266.60 16.00 o 0 3 1 0.79 -7.29 7.29 o 1 3 1 294.84 307.61 26.90 o 2 3 1 57.76 50.94 13.40 o 3 3 1 593.77 642.85 30.12 o 4 3 1 258.49 320.56 31.28 o 5 3 1 968.69 1055.42 60.36 o 6 3 1 1165.87 1180.91 70.94 o 7 3 1 285.41 263.09 41.87 o 8 3 1 434.71 511.85 92.44 o 9 3 1 30.46 111.09 43.64 o -9 4 1 25.88 31.69 39.65 o -8 4 1 66.13 57.44 39.09 o -7 4 1 36.06 90.08 39.29 o -6 4 1 291.39 268.17 53.68 o -5 4 1 823.60 1001.04 56.20 o -4 4 1 1.11 14.23 13.34 o -3 4 1 371.65 420.03 29.43 o -2 4 1 1792.71 1785.35 49.86 o -1 4 1 1516.26 1349.21 39.11 o 0 4 1 872.96 811.65 38.03 o 1 4 1 1264.96 1215.66 48.67 o 2 4 1 558.08 621.24 63.22 o 3 4 1 73.83 99.25 32.46 o 4 4 1 166.00 151.55 22.08 o 5 4 1 1405.97 1520.96 91.22 o 6 4 1 856.92 798.25 62.24 o 7 4 1 36.57 86.98 36.48 o 8 4 1 10.80 15.77 33.63 o 9 4 1 10.34 -18.83 35.77 o -9 5 1 666.19 746.32 134.94 o -8 5 1 708.61 655.59 86.89 o -7 5 1 1484.95 1296.41 113.23 o -6 5 1 818.00 970.60 92.65 o -5 5 1 2833.87 2630.89 109.36 o -4 5 1 4976.93 5029.71 133.43 o -3 5 1 3948.27 3908.83 125.84 o -2 5 1 487.08 461.25 29.18 o -1 5 1 78.38 81.85 16.32 o 0 5 1 13.54 0.99 10.49 o 1 5 1 121.57 139.08 25.02 o 2 5 1 421.61 474.63 40.48 o 3 5 1 1706.13 1679.10 142.34 o 4 5 1 4673.80 4584.38 86.85 o 5 5 1 4541.57 4432.36 208.05 o 6 5 1 2646.55 2326.60 119.27 o 7 5 1 1079.48 1033.10 101.79 o 8 5 1 103.02 128.81 44.62 o -8 6 1 312.75 350.00 68.26 o -7 6 1 125.79 126.37 46.09 o -6 6 1 45.27 81.97 37.51 o -5 6 1 207.88 282.34 40.11 o -4 6 1 254.70 290.31 45.21 o -3 6 1 881.71 773.77 43.61 o -2 6 1 1131.29 925.54 47.44 o -1 6 1 2555.13 2279.36 155.31 o 0 6 1 4193.20 4009.29 83.80 o 1 6 1 2611.09 2292.16 77.01 o 2 6 1 7687.37 7736.72 179.77 o 3 6 1 1338.26 1391.10 69.95 o 4 6 1 1692.16 1658.36 56.52 o 5 6 1 136.68 99.29 36.59 o 6 6 1 1237.23 1311.35 107.63 o 7 6 1 406.34 363.10 67.38 o 8 6 1 125.13 30.73 42.82 o -8 7 1 137.52 -4.16 63.19 o -7 7 1 781.06 881.42 103.81 o -6 7 1 151.60 212.02 51.62 o -5 7 1 7.58 -2.02 23.55 o -4 7 1 360.58 357.69 54.40 o -3 7 1 140.60 146.62 46.47 o -2 7 1 735.63 666.97 40.94 o -1 7 1 485.25 430.10 36.50 o 0 7 1 25.00 36.84 18.15 o 1 7 1 480.21 463.27 45.72 o 2 7 1 1800.96 1820.30 73.75 o 3 7 1 167.00 215.23 36.45 o 4 7 1 31.86 9.17 26.23 o 5 7 1 64.01 55.49 32.26 o 6 7 1 148.72 94.46 55.60 o 7 7 1 332.58 251.13 88.47 o 8 7 1 161.39 197.95 72.07 o -7 8 1 32.19 97.42 46.54 o -6 8 1 215.75 313.89 57.04 o -5 8 1 727.02 653.26 61.43 o -4 8 1 207.72 108.29 36.02 o -3 8 1 537.37 562.22 66.37 o -2 8 1 3.52 28.70 26.77 o -1 8 1 2861.46 2743.40 80.25 o 0 8 1 4715.73 4670.17 105.29 o 1 8 1 2202.27 2047.63 70.80 o 2 8 1 1649.92 1579.68 86.00 o 3 8 1 542.56 497.14 60.24 o 4 8 1 3.07 -12.71 23.72 o 5 8 1 147.09 181.51 51.70 o 6 8 1 66.73 123.96 40.08 o 7 8 1 34.29 62.95 41.51 o -7 9 1 1021.13 1071.38 113.48 o -6 9 1 1297.88 1259.73 130.47 o -5 9 1 688.80 659.05 117.50 o -4 9 1 1369.45 1329.76 97.00 o -3 9 1 818.84 799.05 81.28 o -2 9 1 1110.60 1203.69 109.93 o -1 9 1 1568.77 1567.97 65.61 o 0 9 1 165.99 179.30 30.46 o 1 9 1 54.29 20.87 25.47 o 2 9 1 167.95 149.48 26.24 o 3 9 1 406.13 452.42 62.04 o 4 9 1 148.69 268.37 51.47 o 5 9 1 209.78 305.48 41.82 o 6 9 1 1188.70 1085.65 106.83 o 7 9 1 600.17 902.00 105.37 o -6 10 1 97.77 169.31 45.55 o -5 10 1 158.20 221.85 80.83 o -4 10 1 98.89 57.91 32.25 o -3 10 1 1974.55 2092.01 235.17 o -2 10 1 1942.31 1781.91 101.59 o -1 10 1 1224.52 1337.52 95.97 o 0 10 1 108.58 140.41 30.26 o 1 10 1 737.78 714.95 50.55 o 2 10 1 1110.07 1097.69 124.00 o 3 10 1 1835.63 1632.36 181.16 o 4 10 1 858.48 838.73 68.42 o 5 10 1 57.72 -12.90 44.01 o 6 10 1 44.94 41.15 60.93 o -6 11 1 9.21 80.20 40.57 o -5 11 1 10.03 20.10 49.02 o -4 11 1 10.32 26.27 37.49 o -3 11 1 91.79 158.47 43.47 o -2 11 1 56.89 89.75 65.40 o -1 11 1 100.60 163.27 42.38 o 0 11 1 15.57 67.01 32.23 o 1 11 1 19.33 41.52 27.24 o 2 11 1 2.19 16.41 23.13 o 3 11 1 83.29 58.60 26.76 o 4 11 1 3.81 42.05 31.73 o 5 11 1 23.93 4.17 46.20 o 6 11 1 62.07 108.91 42.75 o -5 12 1 17.13 131.39 65.75 o -4 12 1 22.05 19.15 33.45 o -3 12 1 1496.85 1318.85 117.35 o -2 12 1 1293.26 1508.85 343.86 o -1 12 1 432.11 411.72 53.49 o 0 12 1 414.77 466.42 69.40 o 1 12 1 6.76 37.13 27.62 o 2 12 1 1197.26 1105.21 99.31 o 3 12 1 1089.90 967.72 81.06 o 4 12 1 1195.10 1273.96 146.95 o 5 12 1 140.66 153.32 71.80 o -4 13 1 114.89 74.24 70.37 o -3 13 1 235.12 193.79 42.98 o -2 13 1 389.94 323.88 53.95 o -1 13 1 993.82 1019.93 115.08 o 0 13 1 55.57 51.22 72.87 o 1 13 1 76.37 51.73 54.28 o 2 13 1 234.09 312.99 64.65 o 3 13 1 389.06 453.31 110.95 o 4 13 1 156.50 245.07 103.83 o -2 14 1 0.80 51.62 43.00 o -1 14 1 38.79 49.65 46.05 o 0 14 1 572.19 798.45 101.01 o 1 14 1 328.86 443.71 83.26 o 2 14 1 60.96 151.29 56.44 o -9 0 2 437.19 498.68 121.62 o -8 0 2 2611.09 2370.72 121.68 o -7 0 2 1597.81 1589.83 157.19 o -6 0 2 805.67 855.82 75.17 o -5 0 2 7131.74 7027.02 114.84 o -4 0 2 1697.59 1629.15 52.58 o -3 0 2 1430.53 1364.41 62.25 o -2 0 2 4112.36 4498.41 66.03 o -1 0 2 23256.67 24759.50 155.71 o 0 0 2 14154.85 16921.16 152.56 o 1 0 2 7733.18 8731.43 75.39 o 2 0 2 8605.23 8596.15 122.69 o 3 0 2 269.55 302.29 33.93 o 4 0 2 20.99 23.24 21.80 o 5 0 2 2019.93 2029.88 91.20 o 6 0 2 1242.26 1226.32 86.28 o 7 0 2 926.13 1090.26 92.32 o 8 0 2 273.45 191.39 47.76 o 9 0 2 453.68 456.45 70.02 o -9 1 2 144.79 240.92 61.74 o -8 1 2 52.79 50.57 29.49 o -7 1 2 821.99 730.88 54.24 o -6 1 2 1009.53 966.69 81.35 o -5 1 2 1753.40 1807.33 43.33 o -4 1 2 2295.27 2333.25 44.58 o -3 1 2 6640.87 6726.06 123.57 o -2 1 2 6545.97 6742.78 118.83 o -1 1 2 28281.88 29526.34 302.40 o 0 1 2 230.21 231.34 10.94 o 1 1 2 440.95 422.64 13.73 o 2 1 2 359.40 449.98 19.77 o 3 1 2 239.43 247.64 14.99 o 4 1 2 354.77 319.62 29.49 o 5 1 2 3556.42 3629.14 85.10 o 6 1 2 2233.79 2078.53 71.60 o 7 1 2 111.94 142.34 29.85 o 8 1 2 362.20 358.52 43.63 o 9 1 2 366.51 426.03 47.46 o -9 2 2 188.16 181.26 54.66 o -8 2 2 719.82 731.79 72.48 o -7 2 2 430.33 402.87 54.14 o -6 2 2 147.09 75.97 24.80 o -5 2 2 1216.25 1181.34 40.13 o -4 2 2 43.40 70.82 13.26 o -3 2 2 374.16 384.75 19.50 o -2 2 2 9121.67 10160.77 174.44 o -1 2 2 427.19 389.83 23.26 o 0 2 2 46.63 40.69 9.65 o 1 2 2 42750.51 47822.98 492.32 o 2 2 2 9905.14 10601.22 133.54 o 3 2 2 69.00 106.82 14.99 o 4 2 2 3949.94 4100.15 58.86 o 5 2 2 135.97 162.35 31.39 o 6 2 2 1536.66 1449.12 73.05 o 7 2 2 2185.56 1768.28 84.33 o 8 2 2 2.64 70.94 28.25 o 9 2 2 85.84 142.21 47.66 o -9 3 2 865.01 1040.81 110.28 o -8 3 2 860.73 886.90 185.53 o -7 3 2 102.94 72.18 42.60 o -6 3 2 246.78 233.25 52.13 o -5 3 2 2381.44 2201.31 91.83 o -4 3 2 13067.16 13292.21 180.97 o -3 3 2 4899.93 4887.42 63.61 o -2 3 2 341.05 300.57 17.45 o -1 3 2 2638.49 3018.49 42.26 o 0 3 2 799.68 1042.85 33.54 o 1 3 2 311.53 290.89 22.72 o 2 3 2 1861.64 1812.48 48.51 o 3 3 2 48.13 70.96 11.91 o 4 3 2 836.50 894.30 30.74 o 5 3 2 4226.66 4241.60 206.64 o 6 3 2 2149.09 2020.02 151.51 o 7 3 2 792.49 852.54 69.39 o 8 3 2 314.52 352.84 63.82 o 9 3 2 38.65 33.94 41.33 o -9 4 2 128.85 163.95 57.59 o -8 4 2 2.03 13.73 35.19 o -7 4 2 10.24 58.98 38.21 o -6 4 2 488.94 696.29 80.44 o -5 4 2 1852.30 1793.29 59.70 o -4 4 2 5.27 53.74 13.34 o -3 4 2 4394.30 4419.75 143.39 o -2 4 2 7755.88 7934.05 116.42 o -1 4 2 9570.96 9834.13 94.46 o 0 4 2 4497.40 4550.27 139.30 o 1 4 2 2919.28 3058.30 94.89 o 2 4 2 3796.20 3805.02 85.25 o 3 4 2 10438.91 10513.33 241.68 o 4 4 2 6248.93 6106.66 177.47 o 5 4 2 4384.36 4191.81 108.36 o 6 4 2 68.24 126.32 29.97 o 7 4 2 5.74 32.08 32.65 o 8 4 2 1.31 39.67 38.23 o 9 4 2 16.12 57.39 63.12 o -9 5 2 194.64 343.28 73.00 o -8 5 2 125.38 151.92 88.97 o -7 5 2 1793.73 1802.93 128.25 o -6 5 2 3498.86 3540.21 178.73 o -5 5 2 106.71 170.00 33.74 o -4 5 2 685.03 657.77 76.05 o -3 5 2 1769.37 1837.31 106.96 o -2 5 2 730.01 763.89 32.79 o -1 5 2 6775.86 7059.53 98.46 o 0 5 2 5765.13 6110.54 137.67 o 1 5 2 185.29 178.14 28.34 o 2 5 2 3068.73 3170.07 74.08 o 3 5 2 6603.87 7219.16 106.23 o 4 5 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