#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228337.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228337_Fobs loop_ _publ_author_name 'Nan, Yi' 'Yuan, Ling' 'Xu, Cheng-Bi' 'Nan, Shan-Ji' 'Niu, Yang' _publ_section_title ; catena-Poly[[dichloridozinc(II)]-\m-1,4-bis(1H-imidazol-1-yl)benzene] ; _journal_coeditor_code HB5712 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1518 _journal_volume 66 _journal_year 2010 _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 93.750 _cell_angle_gamma 90.000 _cell_length_a 13.1960 _cell_length_b 6.3780 _cell_length_c 16.4310 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file hb5712Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.48 _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 13825.31 13317.36 86.40 o 4 0 0 623.46 563.81 15.93 o 6 0 0 4827.57 4644.75 46.96 o 8 0 0 13355.65 13038.02 116.89 o 10 0 0 3029.27 2862.34 46.23 o 12 0 0 365.05 358.49 41.21 o 14 0 0 861.68 976.50 61.26 o 1 1 0 10599.13 10623.10 41.52 o 3 1 0 29889.70 28687.48 76.09 o 5 1 0 5270.99 5102.17 42.18 o 7 1 0 9903.97 9832.16 87.20 o 9 1 0 2025.11 1943.63 34.35 o 11 1 0 1569.21 1529.29 36.09 o 13 1 0 1089.02 1114.72 44.98 o 15 1 0 435.80 502.64 43.38 o 0 2 0 582.33 682.55 14.10 o 2 2 0 782.92 741.12 9.81 o 4 2 0 8744.64 8741.23 47.26 o 6 2 0 7926.46 7709.01 65.47 o 8 2 0 2662.79 2724.89 41.24 o 10 2 0 1730.17 1737.21 53.56 o 12 2 0 2385.34 2357.21 53.48 o 14 2 0 550.70 548.23 39.12 o 1 3 0 281.46 265.02 14.38 o 3 3 0 6863.07 6620.88 58.67 o 5 3 0 4196.38 4357.35 41.29 o 7 3 0 279.06 283.82 13.84 o 9 3 0 399.56 402.27 22.35 o 11 3 0 2325.34 2284.75 87.27 o 13 3 0 1050.03 1055.58 47.03 o 0 4 0 731.59 713.34 52.60 o 2 4 0 3479.36 3427.30 32.09 o 4 4 0 6595.66 6530.80 74.86 o 6 4 0 489.22 514.36 18.66 o 8 4 0 80.56 128.82 22.99 o 10 4 0 966.69 977.09 51.14 o 12 4 0 850.02 895.33 51.60 o 1 5 0 6194.98 6304.71 74.59 o 3 5 0 66.91 59.10 14.94 o 5 5 0 868.54 862.39 30.29 o 7 5 0 1322.49 1333.23 46.31 o 9 5 0 2297.69 2374.25 65.37 o 11 5 0 80.55 117.54 30.01 o 0 6 0 539.85 504.32 45.74 o 2 6 0 2776.18 2722.30 52.40 o 4 6 0 10.86 37.35 17.38 o 6 6 0 571.42 602.42 39.71 o 8 6 0 1135.84 1118.18 53.13 o 1 7 0 282.87 317.59 32.79 o 3 7 0 1.69 30.66 41.52 o 5 7 0 360.83 357.66 45.55 o -15 1 1 162.99 197.11 34.88 o -13 1 1 45.23 73.10 22.65 o -11 1 1 150.08 155.89 17.74 o -9 1 1 45.45 88.77 12.33 o -7 1 1 256.95 265.34 17.53 o -5 1 1 1946.99 2114.44 39.35 o -3 1 1 65271.65 61733.04 350.62 o -1 1 1 807.00 787.04 11.16 o 1 1 1 348.18 297.05 3.88 o 3 1 1 1848.56 1934.38 15.22 o 5 1 1 1658.49 1727.50 27.55 o 7 1 1 3.05 7.99 7.27 o 9 1 1 2632.31 2646.13 40.06 o 11 1 1 130.61 185.52 17.87 o 13 1 1 232.15 270.42 29.77 o 15 1 1 31.88 9.06 23.76 o -14 2 1 96.99 97.00 26.90 o -12 2 1 1490.50 1494.51 45.48 o -10 2 1 309.03 364.57 21.88 o -8 2 1 1330.33 1372.90 29.00 o -6 2 1 4512.28 4691.84 48.36 o -4 2 1 8544.92 8915.53 71.13 o -2 2 1 2484.41 2665.13 20.70 o 0 2 1 3479.85 3538.33 45.51 o 2 2 1 4218.44 4326.13 35.63 o 4 2 1 23066.17 23354.56 93.71 o 8 2 1 1165.21 1159.94 26.26 o 10 2 1 80.14 135.82 17.50 o 12 2 1 665.92 753.18 31.88 o 14 2 1 1.20 1.29 20.93 o -13 3 1 1.66 36.01 28.62 o -11 3 1 493.38 572.20 32.10 o -9 3 1 4164.94 4152.20 60.13 o -7 3 1 64.52 67.27 10.20 o -5 3 1 489.54 545.65 11.87 o -3 3 1 116.26 125.78 6.88 o -1 3 1 1680.71 1726.14 20.03 o 1 3 1 2958.73 2909.29 46.49 o 3 3 1 7.60 61.33 16.08 o 5 3 1 2479.71 2432.06 35.34 o 7 3 1 2050.44 1947.83 31.34 o 9 3 1 1007.88 925.66 27.68 o 11 3 1 80.99 87.13 22.78 o 13 3 1 170.15 261.26 29.83 o -12 4 1 5.09 33.68 25.61 o -10 4 1 183.71 206.07 35.96 o -8 4 1 944.71 911.48 43.75 o -6 4 1 3013.76 2982.57 45.84 o -4 4 1 727.42 762.98 23.79 o -2 4 1 200.21 188.68 9.90 o 0 4 1 3696.91 3508.99 41.02 o 2 4 1 1372.83 1276.93 27.74 o 4 4 1 28.70 54.90 14.12 o 6 4 1 23.72 61.03 15.07 o 8 4 1 4400.21 4220.46 80.66 o 10 4 1 2392.45 2335.99 64.43 o 12 4 1 40.12 102.33 29.10 o -11 5 1 43.03 152.92 39.47 o -9 5 1 221.13 250.83 32.27 o -7 5 1 1758.83 1793.47 57.06 o -5 5 1 188.72 217.35 27.18 o -3 5 1 915.71 896.40 29.27 o -1 5 1 480.53 413.39 22.98 o 1 5 1 4513.23 4477.44 62.66 o 3 5 1 147.06 174.29 18.68 o 5 5 1 628.18 608.54 33.55 o 7 5 1 1965.41 2050.18 56.58 o 9 5 1 525.91 601.26 43.33 o 11 5 1 173.42 164.68 30.89 o -8 6 1 293.24 262.36 36.12 o -6 6 1 615.64 647.62 49.35 o -4 6 1 1263.06 1300.63 40.42 o -2 6 1 1286.38 1263.72 53.46 o 0 6 1 1312.70 1170.39 44.42 o 2 6 1 1267.15 1167.42 38.14 o 4 6 1 1018.65 1132.19 37.91 o 6 6 1 1374.94 1318.91 50.87 o 8 6 1 300.17 293.36 36.13 o -5 7 1 1861.17 1807.81 84.09 o -3 7 1 1150.23 1138.30 53.07 o -1 7 1 1146.04 1085.22 53.49 o 1 7 1 60.28 118.90 30.10 o 3 7 1 1378.82 1282.16 53.19 o 5 7 1 848.89 898.98 49.47 o -14 0 2 89.00 222.75 43.14 o -12 0 2 820.00 832.95 55.13 o -10 0 2 1821.66 1766.79 46.95 o -8 0 2 15048.10 15009.90 131.78 o -6 0 2 17316.68 17702.51 128.04 o -4 0 2 111.55 153.21 13.75 o -2 0 2 48002.16 43555.88 235.74 o 2 0 2 7003.82 7431.40 116.70 o 4 0 2 1140.83 1231.10 18.22 o 6 0 2 1172.57 1118.56 23.61 o 8 0 2 9829.86 9675.94 92.03 o 10 0 2 1511.66 1352.13 30.63 o 12 0 2 335.24 285.50 38.43 o 14 0 2 523.69 544.69 54.80 o -15 1 2 1565.87 1556.65 58.82 o -13 1 2 980.68 1001.10 42.16 o -11 1 2 145.08 153.16 17.15 o -9 1 2 3215.63 3162.41 53.19 o -7 1 2 8611.23 8757.51 65.60 o -5 1 2 20211.17 20674.18 92.10 o -3 1 2 1365.55 1475.66 13.98 o -1 1 2 14798.12 14937.15 55.92 o 3 1 2 6107.90 6120.17 69.07 o 5 1 2 429.83 436.22 13.66 o 7 1 2 1935.28 1812.58 28.72 o 9 1 2 6040.79 5970.17 69.34 o 11 1 2 1323.16 1325.10 32.54 o 13 1 2 213.84 250.93 37.24 o 15 1 2 508.44 484.94 43.28 o -14 2 2 764.17 757.75 63.56 o -12 2 2 3369.95 3232.14 60.60 o -10 2 2 1484.81 1472.83 35.74 o -8 2 2 665.37 636.92 22.27 o -6 2 2 20.21 37.99 8.44 o -4 2 2 13100.16 13044.89 109.48 o -2 2 2 13123.72 13063.82 104.98 o 0 2 2 1903.29 1848.36 17.12 o 2 2 2 11305.65 11185.68 70.17 o 4 2 2 17188.10 16516.47 74.93 o 6 2 2 17705.01 17836.78 115.58 o 8 2 2 814.23 876.59 23.27 o 10 2 2 1410.79 1533.22 35.97 o 12 2 2 1585.63 1543.40 53.83 o 14 2 2 1556.61 1531.34 54.71 o -13 3 2 565.51 439.48 35.83 o -11 3 2 3400.82 3280.94 73.58 o -9 3 2 2045.42 2028.55 52.35 o -7 3 2 11.65 79.64 19.79 o -5 3 2 2916.90 2793.29 29.84 o -3 3 2 14387.95 14118.84 83.44 o -1 3 2 3575.63 3527.51 32.32 o 1 3 2 44.61 61.40 5.18 o 3 3 2 6188.20 6373.72 59.06 o 5 3 2 19493.34 19302.03 138.69 o 7 3 2 6588.94 6556.50 63.75 o 9 3 2 970.73 980.32 26.97 o 11 3 2 1553.03 1584.63 56.98 o 13 3 2 1476.53 1451.20 57.20 o -12 4 2 54.29 134.34 29.78 o -10 4 2 1215.65 1292.62 51.75 o -8 4 2 735.90 709.32 35.76 o -6 4 2 3892.57 3863.55 53.41 o -4 4 2 2759.55 2755.88 32.52 o -2 4 2 2644.43 2621.13 35.48 o 0 4 2 2591.11 2742.18 32.42 o 2 4 2 3261.17 3254.84 45.53 o 4 4 2 4813.38 4857.44 58.66 o 6 4 2 599.25 612.70 71.05 o 8 4 2 725.84 643.58 34.92 o 10 4 2 1036.94 1029.17 45.34 o 12 4 2 1326.08 1349.33 55.83 o -11 5 2 137.42 167.78 33.96 o -9 5 2 495.88 512.99 39.14 o -7 5 2 1862.14 1950.46 56.80 o -5 5 2 25.71 39.29 15.69 o -3 5 2 2458.30 2477.81 45.77 o -1 5 2 3134.57 3071.12 40.47 o 1 5 2 2442.94 2442.02 44.76 o 3 5 2 1480.58 1443.01 34.64 o 5 5 2 20.52 32.37 13.70 o 7 5 2 56.91 88.08 24.37 o 9 5 2 311.15 322.36 34.73 o 11 5 2 194.97 189.00 33.45 o -8 6 2 872.13 866.61 46.46 o -6 6 2 818.62 823.74 70.63 o -4 6 2 179.40 168.14 23.12 o -2 6 2 235.62 275.76 23.09 o 0 6 2 3618.23 3504.50 86.21 o 2 6 2 319.29 314.47 24.39 o 4 6 2 90.31 105.00 20.83 o 6 6 2 40.67 79.77 31.90 o 8 6 2 674.70 594.64 44.45 o -5 7 2 80.83 150.77 40.50 o -3 7 2 224.80 210.39 35.45 o -1 7 2 22.75 64.69 25.65 o 1 7 2 18.67 29.47 38.35 o 3 7 2 237.51 265.17 34.41 o 5 7 2 277.58 340.42 36.16 o -15 1 3 321.44 348.05 42.86 o -13 1 3 7.47 -4.39 11.61 o -11 1 3 2342.24 2280.85 45.07 o -9 1 3 218.27 225.56 15.59 o -7 1 3 3791.97 3649.53 35.46 o -5 1 3 1252.17 1425.17 17.05 o -3 1 3 3659.05 3792.65 26.57 o -1 1 3 8.46 52.25 9.76 o 1 1 3 31379.76 29393.92 97.18 o 3 1 3 1724.60 1831.43 17.68 o 5 1 3 8868.30 9045.54 56.51 o 7 1 3 163.51 207.73 9.21 o 9 1 3 1162.86 1163.04 27.90 o 11 1 3 55.98 75.29 14.94 o 13 1 3 482.09 473.33 33.37 o 15 1 3 215.79 202.47 32.85 o -14 2 3 1.79 43.53 20.49 o -12 2 3 15.50 81.09 20.57 o -10 2 3 390.24 443.60 24.34 o -8 2 3 1261.42 1367.29 34.21 o -6 2 3 967.11 900.04 18.21 o -4 2 3 3870.47 4158.39 34.62 o -2 2 3 1425.16 1401.02 17.25 o 0 2 3 6.72 25.05 5.87 o 2 2 3 1695.21 1764.69 15.22 o 6 2 3 489.38 571.28 14.85 o 8 2 3 24.71 22.77 10.86 o 10 2 3 18.08 61.54 22.87 o 12 2 3 724.44 688.60 49.52 o 14 2 3 411.42 340.61 35.43 o -13 3 3 13.22 108.72 38.47 o -11 3 3 1075.17 1104.56 42.12 o -9 3 3 101.37 135.63 21.24 o -7 3 3 779.26 703.89 22.52 o -5 3 3 466.42 503.36 13.89 o -3 3 3 1240.49 1278.94 21.20 o -1 3 3 2733.18 2955.11 30.92 o 1 3 3 5.93 26.25 4.72 o 3 3 3 7276.23 8065.52 71.13 o 5 3 3 646.03 709.38 18.78 o 7 3 3 316.04 422.92 30.54 o 9 3 3 249.78 195.44 16.14 o 11 3 3 1806.09 1756.79 52.93 o 13 3 3 17.41 53.32 27.78 o -12 4 3 50.87 124.03 32.98 o -10 4 3 80.71 103.41 24.06 o -8 4 3 4337.08 4312.44 108.24 o -6 4 3 469.48 429.71 28.45 o -4 4 3 8.66 7.81 6.74 o -2 4 3 17.69 47.60 9.39 o 0 4 3 7748.04 7639.61 95.21 o 2 4 3 9215.21 9219.97 94.28 o 4 4 3 780.17 766.07 24.04 o 6 4 3 1379.72 1330.18 28.94 o 8 4 3 3530.04 3473.21 71.40 o 10 4 3 714.01 846.98 43.80 o 12 4 3 2.40 22.81 23.92 o -11 5 3 43.27 6.43 21.94 o -9 5 3 293.37 220.91 32.92 o -7 5 3 2314.95 2246.96 62.87 o -5 5 3 3969.61 3981.27 62.98 o -3 5 3 13.31 6.68 9.33 o -1 5 3 1477.52 1445.14 28.11 o 1 5 3 4200.69 4096.69 60.32 o 3 5 3 2189.26 2224.83 44.54 o 5 5 3 256.86 229.48 19.98 o 7 5 3 203.02 277.06 41.91 o 9 5 3 1670.62 1711.77 62.50 o 11 5 3 294.86 302.77 37.92 o -8 6 3 81.75 82.92 27.94 o -6 6 3 818.14 803.94 46.55 o -4 6 3 2613.77 2588.83 53.93 o -2 6 3 2177.52 2214.46 63.84 o 0 6 3 737.17 651.08 27.82 o 2 6 3 20.07 13.35 16.18 o 4 6 3 147.14 223.75 22.91 o 6 6 3 615.71 654.74 59.93 o 8 6 3 391.96 355.83 40.64 o -5 7 3 99.56 126.64 38.85 o -3 7 3 1229.50 1061.66 51.56 o -1 7 3 280.67 368.15 42.42 o 1 7 3 90.15 76.75 27.04 o 3 7 3 248.70 231.99 32.80 o 5 7 3 652.17 607.89 45.45 o -14 0 4 2499.87 2637.79 97.05 o -12 0 4 857.57 969.52 89.90 o -10 0 4 151.23 175.03 20.08 o -8 0 4 3035.73 2804.67 47.77 o -6 0 4 19811.68 19363.72 149.85 o -4 0 4 9238.00 9263.70 75.20 o 0 0 4 11977.58 11724.42 116.66 o 4 0 4 1722.89 1720.62 29.31 o 6 0 4 49.90 63.15 9.25 o 8 0 4 3101.65 3164.36 47.27 o 10 0 4 7103.10 6924.65 98.92 o 12 0 4 2536.39 2439.93 85.11 o 14 0 4 113.71 229.66 44.72 o -15 1 4 225.07 405.89 39.01 o -13 1 4 634.31 646.85 37.09 o -11 1 4 863.07 890.15 44.62 o -9 1 4 2336.04 2378.32 33.05 o -7 1 4 12755.83 13036.25 86.44 o -5 1 4 1796.92 1599.56 20.60 o -3 1 4 7276.16 7259.09 43.64 o -1 1 4 5182.26 5148.65 30.60 o 1 1 4 14952.32 14322.30 86.27 o 3 1 4 4611.41 4561.17 32.12 o 5 1 4 2306.69 2301.79 23.53 o 7 1 4 4486.40 4580.05 39.91 o 9 1 4 6604.92 6815.71 89.73 o 11 1 4 1629.76 1609.40 49.47 o 13 1 4 810.78 724.69 63.42 o -14 2 4 588.99 551.82 34.52 o -12 2 4 649.24 698.04 36.82 o -10 2 4 3739.18 3740.44 60.40 o -8 2 4 365.06 397.10 14.91 o -6 2 4 4629.55 4903.42 49.83 o -4 2 4 9755.99 10298.31 66.72 o -2 2 4 10605.45 10268.67 67.39 o 0 2 4 11475.31 11790.08 92.64 o 2 2 4 1376.94 1400.56 16.01 o 4 2 4 13836.38 14359.95 155.48 o 6 2 4 6801.52 6693.49 52.58 o 8 2 4 4780.79 4833.92 57.72 o 10 2 4 452.82 431.04 23.42 o 12 2 4 670.46 685.35 33.58 o 14 2 4 286.59 305.25 41.85 o -13 3 4 585.13 452.79 34.09 o -11 3 4 3482.87 3621.39 67.44 o -9 3 4 1640.93 1564.93 38.37 o -7 3 4 41.79 57.09 10.94 o -5 3 4 1417.00 1453.11 24.18 o -3 3 4 19013.00 18969.48 148.43 o -1 3 4 13590.20 14094.04 88.70 o 1 3 4 1309.60 1378.79 18.63 o 3 3 4 4312.11 4346.11 49.45 o 5 3 4 15116.54 14813.49 113.70 o 7 3 4 3298.55 3170.97 56.90 o 9 3 4 78.66 150.62 21.77 o 11 3 4 27.27 41.12 20.69 o 13 3 4 1096.07 1126.12 53.85 o -12 4 4 469.18 485.45 38.09 o -10 4 4 1178.90 1219.27 61.48 o -8 4 4 4726.10 4514.01 66.20 o -6 4 4 347.16 340.10 15.34 o -4 4 4 1092.86 1000.74 26.42 o -2 4 4 6045.66 6179.79 58.82 o 0 4 4 1901.30 1871.79 27.32 o 2 4 4 2535.88 2606.33 43.45 o 4 4 4 1106.50 1030.02 27.44 o 6 4 4 1861.95 1833.95 35.47 o 8 4 4 151.07 183.68 27.91 o 10 4 4 764.23 727.47 40.71 o 12 4 4 736.63 803.17 59.40 o -11 5 4 2.39 -20.68 25.03 o -9 5 4 791.02 802.00 45.65 o -7 5 4 2110.33 1986.96 44.59 o -5 5 4 3977.80 3976.85 65.56 o -3 5 4 5.88 9.55 10.09 o -1 5 4 32.57 32.81 10.67 o 1 5 4 1517.18 1472.61 36.96 o 3 5 4 882.90 863.70 31.36 o 5 5 4 15.97 13.06 12.65 o 7 5 4 260.07 268.95 29.65 o 9 5 4 1353.16 1214.79 50.74 o 11 5 4 1723.12 1622.38 66.08 o -8 6 4 151.80 200.42 31.73 o -6 6 4 521.33 568.26 31.58 o -4 6 4 46.87 90.30 40.07 o -2 6 4 363.88 408.15 32.11 o 0 6 4 395.50 420.12 26.27 o 2 6 4 738.37 714.79 33.67 o 4 6 4 557.35 523.66 30.66 o 6 6 4 92.75 108.82 30.57 o 8 6 4 675.21 716.23 66.20 o -5 7 4 327.68 348.69 48.62 o -3 7 4 58.19 106.46 43.30 o -1 7 4 292.05 322.77 36.58 o 1 7 4 1167.45 1177.21 56.07 o 3 7 4 547.55 517.12 41.65 o -15 1 5 2.94 35.23 39.95 o 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