#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:25:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181166 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224592.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_2224592_Fobs loop_ _publ_author_name 'Zhou, Yan-Ling' 'Zeng, Ming-Hua' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[[dichloridozinc(II)]-\m-1,4-bis(1H-benzimidazol-2-yl-\kN^3^)butane] 1,4-bis(1H-benzimidazol-2-yl)butane solvate] ; _journal_coeditor_code CI2985 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m58 _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 92.999 _cell_angle_gamma 90.000 _cell_length_a 8.5321 _cell_length_b 24.1194 _cell_length_c 16.8795 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7817 _cod_data_source_file ci2985Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.68 _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 0 403.43 357.94 23.49 o 2 0 0 1584.03 1307.70 60.09 o 3 0 0 330.62 329.99 49.28 o 4 0 0 5917.64 4282.64 152.60 o 5 0 0 3933.18 3984.35 163.12 o 6 0 0 2197.35 1659.88 120.61 o 7 0 0 575.74 539.65 109.52 o 8 0 0 5.43 -46.69 90.93 o 9 0 0 523.36 272.92 130.70 o 10 0 0 55.68 207.50 151.59 o 1 1 0 33192.27 39320.72 814.02 o 2 1 0 28.52 12.37 16.78 o 3 1 0 68.31 5.46 22.14 o 4 1 0 5.21 5.57 28.56 o 5 1 0 44.77 25.48 39.89 o 6 1 0 804.82 765.58 43.11 o 7 1 0 587.98 558.29 75.60 o 8 1 0 46.57 27.76 72.73 o 9 1 0 107.76 49.39 168.52 o 10 1 0 221.53 88.19 145.40 o 0 2 0 12036.31 12356.39 269.03 o 1 2 0 193.16 225.97 15.13 o 2 2 0 18459.71 20802.18 1121.24 o 3 2 0 54.49 39.40 12.57 o 4 2 0 8392.40 9852.75 141.35 o 5 2 0 839.97 837.99 65.88 o 6 2 0 112.40 103.54 51.25 o 7 2 0 550.18 445.94 148.28 o 8 2 0 350.06 297.60 80.73 o 9 2 0 671.85 516.09 97.96 o 10 2 0 40.42 13.35 78.13 o 1 3 0 40.59 24.19 7.85 o 2 3 0 98.33 44.66 25.95 o 3 3 0 1833.65 1370.81 31.70 o 4 3 0 241.32 260.24 52.17 o 5 3 0 7292.75 6374.30 105.67 o 6 3 0 4065.06 3854.92 123.66 o 7 3 0 14.15 5.41 58.38 o 8 3 0 128.59 59.25 71.12 o 9 3 0 630.67 547.00 137.33 o 10 3 0 1050.41 1079.27 115.19 o 0 4 0 116802.40 123436.38 1788.75 o 1 4 0 34.24 43.89 8.10 o 2 4 0 26762.50 29535.15 448.78 o 4 4 0 2205.34 1991.05 48.20 o 5 4 0 1139.29 1001.24 35.53 o 6 4 0 680.42 856.14 140.42 o 7 4 0 258.58 281.58 68.24 o 8 4 0 300.34 259.59 96.98 o 9 4 0 76.70 86.83 69.72 o 10 4 0 69.63 77.63 82.36 o 1 5 0 1761.70 1594.17 28.37 o 2 5 0 2630.13 3018.88 55.81 o 3 5 0 28483.77 33535.14 519.38 o 4 5 0 69.17 16.54 29.18 o 5 5 0 713.32 902.77 57.92 o 6 5 0 1356.67 1431.55 79.69 o 7 5 0 359.20 363.52 74.04 o 8 5 0 1804.10 1568.92 92.50 o 9 5 0 2.53 -4.53 101.88 o 10 5 0 524.11 655.22 102.14 o 0 6 0 21841.41 23143.01 348.26 o 1 6 0 43.33 70.79 11.50 o 2 6 0 8232.12 9130.83 181.35 o 3 6 0 220.99 177.54 23.34 o 4 6 0 5235.84 4670.75 111.42 o 5 6 0 920.96 1089.97 113.55 o 6 6 0 1398.42 1201.21 109.08 o 7 6 0 302.96 286.51 58.91 o 8 6 0 9.43 -14.79 59.02 o 9 6 0 132.10 45.59 72.95 o 10 6 0 0.44 75.73 86.43 o 1 7 0 1856.44 1914.97 34.81 o 2 7 0 2225.98 2268.70 42.20 o 3 7 0 9362.82 9551.58 143.77 o 4 7 0 969.91 967.24 67.29 o 5 7 0 62.80 91.66 42.08 o 6 7 0 255.46 264.97 49.48 o 7 7 0 2356.28 2045.16 114.85 o 8 7 0 2147.49 1905.26 98.09 o 9 7 0 668.36 505.75 110.45 o 10 7 0 29.02 7.77 85.09 o 0 8 0 4152.59 4358.49 121.84 o 1 8 0 555.65 502.34 20.10 o 2 8 0 661.35 470.04 22.20 o 3 8 0 637.52 714.38 29.09 o 4 8 0 4058.52 4152.91 86.74 o 5 8 0 1029.69 1043.97 60.47 o 6 8 0 1932.64 2061.87 84.64 o 7 8 0 1101.82 1157.27 89.48 o 8 8 0 3176.15 2794.87 122.48 o 9 8 0 534.39 642.77 90.59 o 10 8 0 4.35 -72.40 79.69 o 1 9 0 212.98 348.91 27.93 o 2 9 0 513.36 576.45 23.65 o 3 9 0 88.34 20.68 18.41 o 4 9 0 5.13 6.72 24.48 o 5 9 0 208.76 166.42 56.85 o 6 9 0 64.61 63.01 46.14 o 7 9 0 24.15 53.52 50.59 o 8 9 0 576.03 507.53 155.77 o 9 9 0 0.03 24.74 83.15 o 10 9 0 40.96 -103.18 132.00 o 0 10 0 43.33 93.36 21.08 o 1 10 0 3.45 0.88 13.24 o 2 10 0 8334.98 7618.12 102.76 o 3 10 0 785.26 714.37 30.49 o 4 10 0 4134.94 4081.85 76.05 o 5 10 0 40.41 43.37 32.08 o 6 10 0 205.18 193.58 48.54 o 7 10 0 2571.69 2199.71 97.22 o 8 10 0 534.90 657.82 86.69 o 9 10 0 345.23 317.02 144.68 o 10 10 0 13.19 9.37 155.92 o 1 11 0 449.06 635.15 24.75 o 2 11 0 365.91 410.74 33.59 o 3 11 0 9939.59 9872.84 133.20 o 4 11 0 2.52 -2.60 23.17 o 5 11 0 1169.28 1069.06 43.99 o 6 11 0 16.70 37.09 46.27 o 7 11 0 20.06 64.79 54.69 o 8 11 0 918.66 1216.06 171.05 o 9 11 0 38.09 -13.40 133.00 o 10 11 0 66.16 76.66 142.80 o 0 12 0 618.26 543.47 34.46 o 1 12 0 344.15 438.51 24.43 o 2 12 0 1369.21 1507.41 39.73 o 3 12 0 219.79 222.65 33.24 o 4 12 0 2252.08 2213.86 55.79 o 5 12 0 374.88 455.19 52.53 o 6 12 0 3924.97 3838.43 97.94 o 7 12 0 177.95 169.75 61.82 o 8 12 0 21.77 32.49 93.23 o 9 12 0 122.11 68.65 76.71 o 10 12 0 66.05 -27.12 97.41 o 1 13 0 674.09 503.30 34.02 o 2 13 0 807.95 712.29 32.57 o 3 13 0 5628.21 5586.27 104.24 o 4 13 0 243.49 271.10 52.03 o 5 13 0 338.35 379.76 62.04 o 6 13 0 32.02 20.02 63.61 o 7 13 0 324.69 363.29 74.67 o 8 13 0 388.53 468.78 84.49 o 9 13 0 14.97 -14.65 85.74 o 0 14 0 340.74 247.76 48.06 o 1 14 0 88.37 114.08 19.81 o 2 14 0 3276.60 3149.39 60.90 o 3 14 0 642.41 630.17 39.10 o 4 14 0 89.75 92.67 35.66 o 5 14 0 1054.31 961.14 85.72 o 6 14 0 0.14 -37.92 42.04 o 7 14 0 156.34 241.48 121.76 o 8 14 0 160.90 183.71 75.36 o 9 14 0 290.54 268.51 88.72 o 1 15 0 8440.76 8646.86 138.00 o 2 15 0 19.86 20.73 28.29 o 3 15 0 720.06 807.13 45.60 o 4 15 0 415.70 372.19 46.09 o 5 15 0 953.11 1059.25 62.31 o 6 15 0 1065.23 1188.19 80.76 o 7 15 0 20.03 6.62 62.58 o 8 15 0 48.31 -45.33 71.01 o 9 15 0 49.92 155.02 85.20 o 0 16 0 8671.91 9497.06 180.86 o 1 16 0 64.18 49.41 39.53 o 2 16 0 11414.48 11755.52 188.35 o 3 16 0 24.53 34.72 33.42 o 4 16 0 1225.58 1130.02 57.76 o 5 16 0 139.93 198.70 46.48 o 6 16 0 7.99 39.06 49.97 o 7 16 0 671.09 674.45 89.56 o 8 16 0 591.28 558.99 95.74 o 9 16 0 280.45 282.75 95.99 o 1 17 0 892.70 1049.43 49.11 o 2 17 0 23.85 34.04 33.03 o 3 17 0 3238.37 3717.15 96.11 o 4 17 0 14.25 -7.32 39.60 o 5 17 0 589.02 438.17 58.00 o 6 17 0 180.18 153.38 55.31 o 7 17 0 201.54 166.81 70.31 o 8 17 0 86.41 205.73 95.68 o 9 17 0 2.64 -50.68 90.59 o 0 18 0 16289.21 14140.05 390.08 o 1 18 0 0.48 -31.76 37.42 o 2 18 0 801.84 757.35 66.68 o 3 18 0 2.22 -10.89 36.17 o 4 18 0 60.17 14.50 41.05 o 5 18 0 417.16 497.73 62.67 o 6 18 0 1998.62 1843.38 85.10 o 7 18 0 497.24 596.79 81.24 o 8 18 0 3.13 -34.59 79.68 o 1 19 0 969.62 1227.40 100.87 o 2 19 0 10.31 14.92 45.65 o 3 19 0 460.84 568.66 161.04 o 4 19 0 66.93 1.43 50.71 o 5 19 0 185.02 89.89 48.60 o 6 19 0 457.20 342.75 93.49 o 7 19 0 173.75 68.90 64.38 o 8 19 0 7.07 -9.86 86.61 o 0 20 0 3497.02 3914.03 180.12 o 1 20 0 3.98 26.18 46.33 o 2 20 0 1293.54 1169.44 76.08 o 3 20 0 8.90 5.60 52.52 o 4 20 0 1962.68 1819.32 95.64 o 5 20 0 20.87 33.93 53.79 o 6 20 0 157.76 266.52 67.14 o 7 20 0 6.20 -59.97 65.11 o 8 20 0 33.85 68.09 92.01 o 1 21 0 3274.70 2683.10 106.58 o 2 21 0 72.89 15.66 50.58 o 3 21 0 486.85 467.22 67.71 o 4 21 0 194.42 143.01 80.91 o 5 21 0 3010.25 2881.45 126.34 o 6 21 0 667.26 805.15 191.36 o 7 21 0 101.90 89.28 73.45 o 0 22 0 119.00 240.79 87.76 o 1 22 0 191.45 214.31 56.44 o 2 22 0 34.60 20.30 55.28 o 3 22 0 43.98 56.49 54.94 o 4 22 0 130.87 54.33 63.57 o 5 22 0 134.91 117.61 70.30 o 6 22 0 192.69 128.47 76.66 o 7 22 0 4.67 -83.27 83.27 o 1 23 0 1349.70 1665.35 92.28 o 2 23 0 260.25 203.99 60.91 o 3 23 0 546.10 483.94 78.90 o 4 23 0 468.25 462.62 82.53 o 5 23 0 1506.66 1570.00 112.88 o 6 23 0 250.25 324.92 165.86 o 7 23 0 5.18 45.61 92.28 o 0 24 0 1212.87 1391.14 152.89 o 1 24 0 189.62 129.28 64.69 o 2 24 0 419.57 485.47 117.22 o 3 24 0 148.60 73.43 79.47 o 4 24 0 479.30 405.13 85.00 o 5 24 0 332.78 255.10 81.70 o 6 24 0 510.31 281.16 102.09 o 1 25 0 55.46 141.55 66.15 o 2 25 0 22.07 0.62 62.96 o 3 25 0 955.26 1117.91 108.15 o 4 25 0 142.31 0.28 67.57 o 5 25 0 12.27 -34.58 82.82 o 6 25 0 21.19 16.92 92.81 o 0 26 0 327.91 446.71 116.86 o 1 26 0 16.09 -4.56 60.01 o 2 26 0 2770.87 2534.36 119.76 o 3 26 0 192.90 122.09 66.41 o 4 26 0 528.78 436.55 90.05 o 5 26 0 346.22 299.28 88.93 o 1 27 0 162.76 160.23 75.35 o 2 27 0 135.82 81.20 78.44 o 3 27 0 52.16 15.06 77.32 o 4 27 0 64.41 19.28 79.02 o 5 27 0 62.33 -92.03 92.03 o 0 28 0 47.08 -23.78 98.85 o 1 28 0 62.53 -35.25 74.74 o 2 28 0 3369.37 3328.79 147.33 o 3 28 0 247.14 245.89 91.32 o 4 28 0 413.32 493.27 99.44 o 1 29 0 343.08 315.14 90.41 o 2 29 0 28.95 -12.23 82.59 o 3 29 0 1292.66 1228.63 124.60 o 0 30 0 25.55 -71.47 119.17 o 1 30 0 5.52 -40.01 142.95 o 2 30 0 312.34 190.88 97.86 o -10 1 1 782.89 672.37 134.59 o -9 1 1 224.18 123.21 125.51 o -8 1 1 8.68 -47.32 65.80 o -7 1 1 71.03 0.16 59.84 o -6 1 1 523.08 484.22 63.97 o -5 1 1 3063.84 2864.16 96.85 o -4 1 1 2480.71 2365.26 77.92 o -3 1 1 285.27 283.84 31.57 o -2 1 1 1.18 -0.81 15.45 o -1 1 1 42843.97 47710.57 692.87 o 0 1 1 155.93 24.58 6.27 o 1 1 1 6829.23 7626.01 117.13 o 2 1 1 1.84 -9.90 9.90 o 3 1 1 2089.22 2618.74 51.34 o 4 1 1 1948.32 1774.08 46.78 o 5 1 1 10386.75 10441.22 157.71 o 6 1 1 1618.55 1368.39 66.81 o 7 1 1 779.56 621.56 83.85 o 8 1 1 324.84 250.48 79.96 o 9 1 1 313.47 237.22 92.05 o 10 1 1 913.03 813.70 173.78 o -10 2 1 0.65 -50.42 80.70 o -9 2 1 113.87 143.06 72.88 o -8 2 1 197.00 152.37 73.97 o -7 2 1 37.54 -24.43 57.42 o -6 2 1 2183.81 2134.87 114.70 o -5 2 1 2814.05 2645.88 146.19 o -4 2 1 3011.58 2866.48 90.78 o -3 2 1 178.41 104.88 27.15 o -2 2 1 2307.18 2646.53 61.74 o -1 2 1 577.48 503.52 16.32 o 0 2 1 87.04 44.82 7.20 o 1 2 1 449.95 363.75 13.49 o 2 2 1 25444.28 29668.03 423.09 o 3 2 1 5.50 11.08 13.04 o 4 2 1 944.12 1159.93 45.12 o 5 2 1 2529.15 2311.57 57.53 o 6 2 1 3501.82 3620.81 119.73 o 7 2 1 293.66 170.23 63.36 o 8 2 1 162.11 154.48 72.59 o 9 2 1 27.42 13.88 85.30 o 10 2 1 288.64 149.75 118.45 o -10 3 1 23.13 -50.80 93.45 o -9 3 1 261.48 327.23 79.18 o -8 3 1 136.76 78.94 80.62 o -7 3 1 28.98 4.28 57.82 o -6 3 1 27.83 41.29 48.78 o -5 3 1 195.04 235.94 48.48 o -4 3 1 103.56 94.07 20.66 o -3 3 1 1127.42 1020.37 64.56 o -2 3 1 513.79 499.53 22.78 o -1 3 1 22840.20 26787.96 324.70 o 0 3 1 107.87 110.85 14.77 o 1 3 1 757.07 936.99 18.71 o 2 3 1 16.27 0.30 12.39 o 3 3 1 2465.81 2888.94 61.83 o 4 3 1 1046.00 979.44 47.75 o 5 3 1 160.28 130.80 25.70 o 6 3 1 62.50 59.47 51.23 o 7 3 1 1148.94 1192.53 101.02 o 8 3 1 941.41 818.94 98.35 o 9 3 1 169.06 89.48 86.26 o 10 3 1 297.36 232.00 155.34 o -10 4 1 84.24 118.59 84.13 o -9 4 1 541.48 614.73 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651.19 66.14 o 5 5 1 514.44 572.93 61.40 o 6 5 1 1644.98 1685.58 84.83 o 7 5 1 142.29 134.47 106.35 o 8 5 1 407.58 196.96 80.02 o 9 5 1 631.10 665.45 155.77 o 10 5 1 9.73 -66.47 104.33 o -10 6 1 14.86 99.32 86.18 o -9 6 1 433.29 399.85 82.29 o -8 6 1 875.98 995.45 163.12 o -7 6 1 911.23 860.15 81.63 o -6 6 1 15.13 -4.58 41.40 o -5 6 1 7.88 0.47 33.32 o -4 6 1 446.55 679.04 80.55 o -3 6 1 2485.92 2429.57 56.46 o -2 6 1 38918.11 42750.79 519.56 o -1 6 1 49.64 37.60 11.84 o 0 6 1 22084.48 27152.59 288.12 o 1 6 1 300.31 280.83 17.54 o 2 6 1 40939.06 43296.93 523.67 o 3 6 1 2112.87 2127.21 65.55 o 4 6 1 7331.58 7431.51 157.84 o 5 6 1 51.58 -12.86 39.68 o 6 6 1 260.09 210.59 71.19 o 7 6 1 751.16 830.73 88.37 o 8 6 1 1410.66 1613.91 173.64 o 9 6 1 1192.83 1099.93 108.59 o 10 6 1 110.86 56.43 232.50 o -10 7 1 188.47 113.70 86.40 o -9 7 1 1451.32 1553.53 218.53 o -8 7 1 749.92 855.06 87.96 o -7 7 1 2792.12 2786.86 108.67 o -6 7 1 1174.26 1131.82 68.94 o -5 7 1 1340.03 1186.07 63.84 o -4 7 1 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