#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018887.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_2018887_Fobs loop_ _publ_author_name 'Zhang, Yue-Feng' 'Ma, Jian-Ping' 'Liu, Qi-Kui' 'Dong, Yu-Bin' _publ_section_title ; Three isomorphous two-dimensional coordination polymers generated from a benzimidazole bridging ligand and ZnX~2~ (X = Cl, Br and I) ; _journal_coeditor_code BG3155 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 367 _journal_page_last 371 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.568 _cell_angle_gamma 90.000 _cell_length_a 13.0464 _cell_length_b 10.2762 _cell_length_c 17.4371 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file bg3155IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 120930bm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 354.32 315.39 43.93 o 4 0 0 757.10 786.70 95.37 o 6 0 0 16673.57 16540.81 464.97 o 8 0 0 5396.49 5715.15 329.83 o 10 0 0 446.90 402.96 98.02 o 12 0 0 17.16 62.47 87.64 o 1 1 0 30282.62 33002.88 357.23 o 2 1 0 13507.89 14608.55 152.20 o 3 1 0 81.88 63.72 27.54 o 4 1 0 1863.95 1944.76 82.36 o 5 1 0 10874.76 10832.27 205.34 o 6 1 0 610.28 581.63 62.80 o 7 1 0 511.75 472.82 64.34 o 8 1 0 11.61 16.25 45.49 o 9 1 0 3759.59 3912.47 170.94 o 10 1 0 7.39 -54.86 52.83 o 11 1 0 63.23 35.48 60.55 o 12 1 0 275.10 300.72 76.03 o 13 1 0 0.51 -22.66 74.28 o 0 2 0 26265.56 26685.96 503.36 o 1 2 0 406.39 564.12 49.27 o 2 2 0 22523.23 24513.52 379.17 o 3 2 0 56633.53 59131.50 472.48 o 4 2 0 17584.96 18298.18 235.26 o 5 2 0 3633.45 3383.90 85.66 o 6 2 0 4018.27 4001.35 105.35 o 7 2 0 984.15 1013.16 64.16 o 8 2 0 657.05 660.66 82.78 o 9 2 0 2594.24 2671.51 150.07 o 10 2 0 1563.46 1541.27 127.55 o 11 2 0 1345.40 1443.71 132.39 o 12 2 0 36.53 -18.72 67.86 o 13 2 0 501.28 686.05 114.98 o 14 2 0 380.39 468.54 228.73 o 1 3 0 1811.97 1690.52 95.29 o 2 3 0 12055.44 12750.00 287.88 o 3 3 0 2149.75 2145.38 103.58 o 4 3 0 3404.16 3243.09 131.32 o 5 3 0 6286.94 6290.74 186.26 o 6 3 0 471.32 433.98 67.80 o 7 3 0 3.81 -12.70 45.23 o 8 3 0 865.54 864.53 124.83 o 9 3 0 594.39 626.39 90.78 o 10 3 0 68.16 42.83 64.81 o 11 3 0 84.51 154.72 76.55 o 12 3 0 139.69 148.08 87.34 o 13 3 0 154.90 195.40 92.25 o 14 3 0 12.68 -134.15 173.72 o 0 4 0 1620.26 1838.13 213.69 o 1 4 0 1688.56 1813.63 109.84 o 2 4 0 11704.42 11862.70 263.91 o 3 4 0 5729.22 5790.43 254.30 o 4 4 0 7209.04 6964.84 207.60 o 5 4 0 3064.14 3149.00 149.74 o 6 4 0 2154.33 1853.69 123.41 o 7 4 0 689.30 757.76 91.55 o 8 4 0 637.48 544.34 90.48 o 9 4 0 358.51 407.91 88.60 o 10 4 0 2654.42 2797.14 206.74 o 11 4 0 415.21 400.46 97.92 o 12 4 0 118.84 163.29 90.94 o 13 4 0 124.83 113.71 87.79 o 14 4 0 48.92 -56.19 174.91 o 1 5 0 6.72 -57.84 79.18 o 2 5 0 1096.76 928.57 98.24 o 3 5 0 296.35 221.62 74.82 o 4 5 0 4.40 9.41 57.47 o 5 5 0 149.54 212.85 72.70 o 6 5 0 391.61 321.57 78.65 o 7 5 0 1136.04 1108.06 114.75 o 8 5 0 3477.99 3440.68 189.69 o 9 5 0 217.62 165.37 81.54 o 10 5 0 376.99 370.11 98.99 o 11 5 0 49.19 10.27 77.41 o 12 5 0 3.35 -27.53 79.02 o 13 5 0 142.11 163.95 99.56 o 0 6 0 248.44 173.72 156.71 o 1 6 0 8080.31 8205.21 353.38 o 2 6 0 2492.04 2354.72 153.88 o 3 6 0 19.77 64.42 80.72 o 4 6 0 746.98 562.59 103.31 o 5 6 0 1058.28 1093.25 119.76 o 6 6 0 206.99 254.72 87.43 o 7 6 0 3138.48 3118.75 187.86 o 8 6 0 230.53 231.17 86.63 o 9 6 0 884.22 1045.25 132.96 o 10 6 0 54.95 54.70 83.95 o 11 6 0 19.89 42.37 87.20 o 12 6 0 93.91 170.45 97.95 o 13 6 0 463.34 693.41 134.89 o 1 7 0 6.18 141.19 125.20 o 2 7 0 1639.59 1667.43 190.86 o 3 7 0 38.76 101.21 93.19 o 4 7 0 891.12 1070.88 138.51 o 5 7 0 100.03 126.23 95.32 o 6 7 0 56.80 187.95 89.90 o 7 7 0 135.36 19.36 88.78 o 8 7 0 12.10 -1.67 88.54 o 9 7 0 9.12 -69.87 80.51 o 10 7 0 604.75 596.19 124.88 o 11 7 0 68.96 116.75 94.80 o 12 7 0 3.50 49.77 124.31 o 0 8 0 16.06 107.64 202.21 o 1 8 0 2189.62 2442.15 253.66 o 2 8 0 1653.53 1978.47 217.20 o 3 8 0 243.80 232.51 143.97 o 4 8 0 355.34 488.93 117.50 o 5 8 0 601.52 651.48 133.46 o 6 8 0 1149.26 1051.96 154.94 o 7 8 0 492.53 609.27 129.86 o 8 8 0 292.15 508.58 123.69 o 9 8 0 11.09 11.42 96.83 o 10 8 0 34.18 -23.04 92.97 o 11 8 0 16.73 105.14 107.61 o 1 9 0 470.41 652.69 172.72 o 2 9 0 498.34 569.24 173.85 o 3 9 0 0.33 -37.13 167.79 o 4 9 0 946.70 858.42 188.71 o 5 9 0 195.36 113.82 103.64 o 6 9 0 974.97 912.58 151.34 o 7 9 0 0.81 9.43 104.00 o 8 9 0 95.18 79.05 106.78 o 9 9 0 2.06 139.39 113.09 o 10 9 0 12.37 60.21 106.93 o 0 10 0 19.24 -310.44 206.96 o 1 10 0 23.16 29.53 151.04 o 2 10 0 75.57 12.95 141.40 o 3 10 0 346.95 559.56 218.04 o 4 10 0 357.48 560.03 183.10 o 5 10 0 203.82 327.93 152.79 o 6 10 0 3.15 111.95 149.48 o 7 10 0 41.78 -39.08 107.97 o 8 10 0 144.98 120.15 122.73 o 1 11 0 123.18 78.91 154.76 o 2 11 0 98.69 133.49 238.62 o 3 11 0 60.57 88.96 170.05 o 4 11 0 36.44 107.19 142.12 o 5 11 0 43.39 -138.99 144.91 o 6 11 0 72.44 -130.07 138.11 o 0 12 0 350.21 562.72 329.64 o 1 12 0 2.17 161.63 183.06 o 2 12 0 33.90 105.24 183.08 o 3 12 0 342.00 527.75 213.44 o -13 0 1 2881.58 3032.82 343.09 o -11 0 1 409.85 326.45 96.17 o -9 0 1 70.30 87.16 62.67 o -7 0 1 17023.65 16701.36 352.89 o -5 0 1 11467.24 11449.05 362.09 o -3 0 1 68857.89 77271.59 836.16 o -1 0 1 1627.61 1119.75 172.54 o 1 0 1 8028.79 9062.85 114.09 o 3 0 1 5241.91 5630.74 183.22 o 5 0 1 48.86 52.63 52.24 o 7 0 1 18472.49 19031.89 535.02 o 9 0 1 7706.87 7208.24 277.54 o 11 0 1 34.77 56.05 80.03 o 13 0 1 920.03 804.11 217.65 o -14 1 1 595.20 849.08 156.28 o -13 1 1 20.07 26.86 77.13 o -12 1 1 158.99 205.44 70.93 o -11 1 1 995.52 999.25 96.38 o -10 1 1 5.31 42.12 55.91 o -9 1 1 62.93 56.90 54.28 o -8 1 1 5520.82 5370.91 186.36 o -7 1 1 2742.25 2805.10 129.42 o -6 1 1 113.12 70.88 41.29 o -5 1 1 5230.36 5254.79 145.33 o -4 1 1 6099.05 6660.53 149.67 o -3 1 1 4418.68 4607.41 108.97 o -2 1 1 23799.91 24250.05 278.23 o -1 1 1 100.78 69.88 13.58 o 0 1 1 395.31 377.47 19.46 o 1 1 1 3572.11 3699.69 61.31 o 2 1 1 274.31 233.58 23.85 o 3 1 1 6774.78 6894.26 105.46 o 4 1 1 30.90 -17.11 23.01 o 5 1 1 345.44 346.76 41.81 o 6 1 1 13661.33 14073.79 208.54 o 7 1 1 329.99 455.64 51.31 o 8 1 1 70.84 64.41 39.08 o 9 1 1 1248.53 1237.84 85.44 o 10 1 1 15.05 -31.43 55.31 o 11 1 1 9.12 36.92 66.05 o 12 1 1 956.39 972.77 103.69 o 13 1 1 23.09 34.56 118.35 o 14 1 1 3.51 134.55 189.95 o -14 2 1 26.25 83.50 98.49 o -13 2 1 862.14 880.13 123.59 o -12 2 1 2.10 -16.91 71.57 o -11 2 1 8.58 39.54 64.62 o -10 2 1 1687.57 1844.53 136.07 o -9 2 1 620.92 613.04 87.62 o -8 2 1 341.81 332.47 67.67 o -7 2 1 4361.88 4623.23 169.72 o -6 2 1 35.83 68.17 45.82 o -5 2 1 20.28 8.50 35.20 o -4 2 1 25789.91 26512.76 461.81 o -3 2 1 14.62 21.19 32.10 o -2 2 1 2979.84 2774.16 60.73 o -1 2 1 16349.86 18637.62 274.56 o 0 2 1 5596.21 6036.32 147.09 o 1 2 1 7724.08 7291.55 110.32 o 2 2 1 32360.80 33826.63 253.14 o 3 2 1 5155.31 5161.56 93.84 o 4 2 1 12576.85 12777.25 161.74 o 5 2 1 2200.55 2155.82 76.13 o 6 2 1 7212.40 7479.56 166.21 o 7 2 1 6171.41 6075.11 146.71 o 8 2 1 176.51 184.11 58.58 o 9 2 1 156.16 181.22 64.58 o 10 2 1 1704.52 1679.85 131.53 o 11 2 1 82.60 134.51 74.25 o 12 2 1 217.25 310.64 88.31 o 13 2 1 11.10 -127.03 153.94 o 14 2 1 56.29 112.39 190.34 o -14 3 1 0.13 103.40 102.02 o -13 3 1 204.30 272.03 95.35 o -12 3 1 1850.18 1740.01 154.02 o 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8 6 1 3469.98 3389.34 217.61 o 9 6 1 2.16 61.09 83.76 o 10 6 1 45.06 31.58 80.52 o 11 6 1 238.71 187.37 99.07 o 12 6 1 63.56 -2.77 85.33 o -12 7 1 6.96 2.12 95.46 o -11 7 1 22.72 24.20 91.67 o -10 7 1 103.78 56.06 91.97 o -9 7 1 1600.49 1635.67 168.30 o -8 7 1 834.61 774.63 125.97 o -7 7 1 1188.49 1375.50 153.13 o -6 7 1 163.36 107.07 87.73 o -5 7 1 27.32 70.82 91.32 o -4 7 1 175.08 196.56 85.80 o -3 7 1 851.23 809.40 153.02 o -2 7 1 249.14 236.41 129.58 o -1 7 1 6490.68 6987.74 358.33 o 0 7 1 333.68 296.23 138.64 o 1 7 1 34.38 21.76 103.84 o 2 7 1 11.14 -55.99 72.27 o 3 7 1 624.72 525.11 107.95 o 4 7 1 45.82 63.75 84.87 o 5 7 1 1030.89 1103.80 135.62 o 6 7 1 1050.64 886.92 129.05 o 7 7 1 1529.09 1565.36 158.73 o 8 7 1 19.39 -29.56 78.08 o 9 7 1 247.38 188.20 94.40 o 10 7 1 122.79 79.96 96.40 o 11 7 1 546.66 754.09 138.48 o 12 7 1 4.63 42.21 117.86 o -11 8 1 1.01 22.63 102.11 o -10 8 1 198.86 2.24 96.50 o -9 8 1 12.86 6.80 95.98 o -8 8 1 201.79 174.85 105.62 o -7 8 1 171.22 118.66 107.17 o -6 8 1 1589.60 1633.19 171.32 o -5 8 1 842.79 811.71 137.37 o -4 8 1 453.01 497.58 158.69 o -3 8 1 1616.39 1783.43 216.75 o -2 8 1 112.45 -6.81 116.22 o -1 8 1 162.12 115.11 131.40 o 0 8 1 1651.62 1404.21 194.61 o 1 8 1 581.42 496.12 151.63 o 2 8 1 740.64 808.31 184.01 o 3 8 1 556.28 686.88 124.16 o 4 8 1 486.66 426.08 110.16 o 5 8 1 596.00 689.38 132.72 o 6 8 1 542.61 605.89 126.00 o 7 8 1 50.29 23.64 95.07 o 8 8 1 1471.72 1516.61 171.89 o 9 8 1 520.14 391.86 120.62 o 10 8 1 166.35 283.11 117.98 o 11 8 1 293.15 333.32 122.97 o -10 9 1 256.54 196.17 120.75 o -9 9 1 354.30 267.77 123.06 o -8 9 1 6.38 44.05 104.75 o -7 9 1 280.96 326.27 120.57 o -6 9 1 438.68 431.29 133.86 o -5 9 1 1227.24 1492.62 271.07 o -4 9 1 573.53 691.22 171.77 o -3 9 1 1.39 9.93 149.19 o -2 9 1 4.72 -36.05 131.16 o -1 9 1 289.06 406.96 163.22 o 0 9 1 22.09 -1.25 133.01 o 1 9 1 156.63 146.02 154.53 o 2 9 1 1210.14 1261.12 206.87 o 3 9 1 1695.83 1837.04 233.36 o 4 9 1 533.01 481.35 119.63 o 5 9 1 176.97 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62.76 144.85 o -3 12 1 39.27 -74.99 168.28 o -2 12 1 168.93 239.96 175.40 o -1 12 1 31.16 -68.85 193.62 o 0 12 1 0.06 -48.45 175.31 o 1 12 1 148.56 298.21 209.39 o 2 12 1 15.21 -51.40 162.67 o -14 0 2 25.84 94.58 144.83 o -12 0 2 938.79 1248.51 225.56 o -10 0 2 1403.27 1541.32 138.61 o -8 0 2 1135.75 1182.98 111.11 o -6 0 2 13075.21 13043.83 278.00 o -4 0 2 13991.15 15099.42 197.02 o -2 0 2 1631.47 1782.37 56.79 o 0 0 2 10651.37 11938.70 149.13 o 2 0 2 2003.61 2146.93 101.90 o 4 0 2 1168.99 1120.12 73.07 o 6 0 2 1565.71 1625.36 107.49 o 8 0 2 4347.98 4387.23 193.91 o 10 0 2 3.08 -49.51 53.84 o 12 0 2 141.61 67.27 158.68 o 14 0 2 593.02 924.41 261.97 o -15 1 2 537.70 604.78 153.20 o -14 1 2 67.91 157.37 107.77 o -13 1 2 449.28 486.66 121.43 o -12 1 2 701.80 666.08 105.23 o -11 1 2 14.10 47.46 52.45 o -10 1 2 1135.67 1108.08 95.22 o -9 1 2 2698.68 2703.37 144.98 o -8 1 2 552.56 532.56 73.13 o -7 1 2 10797.77 11186.49 246.64 o -6 1 2 122.11 110.42 42.87 o -5 1 2 18.13 32.84 34.42 o -4 1 2 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