#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013592.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_2013592_Fobs loop_ _publ_author_name 'Xue, Yu-Hong' 'Xu, Duan-Jun' 'Gu, Jian-Ming' _publ_section_title ; Helical catena-poly[[tris(1H-benzimidazole-\kN^3^)cobalt(II)]-\m-maleato-\k^3^O,O':O''] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m387 _journal_page_last m389 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2667 _cell_length_b 12.1242 _cell_length_c 21.0987 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file fr1433Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YH3 in P 212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.33 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 612.32 622.85 8.59 o 4 0 0 3853.33 3707.52 8.76 o 6 0 0 131.68 129.65 17.22 o 8 0 0 948.10 952.42 16.68 o 10 0 0 419.49 391.85 26.35 o 12 0 0 5.56 -31.69 31.69 o 1 1 0 4437.05 3917.53 283.85 o 2 1 0 8637.37 9152.79 157.76 o 3 1 0 742.27 725.90 4.91 o 4 1 0 1679.52 1639.95 19.44 o 5 1 0 49.56 61.37 8.62 o 6 1 0 188.97 182.42 5.59 o 7 1 0 0.43 -4.85 5.80 o 8 1 0 497.18 512.92 13.65 o 9 1 0 514.46 481.50 12.34 o 10 1 0 992.39 986.27 45.03 o 11 1 0 61.29 55.33 17.73 o 12 1 0 193.39 215.33 31.29 o 0 2 0 398.98 408.22 5.00 o 1 2 0 19174.70 19066.85 221.72 o 2 2 0 1063.71 1175.08 30.11 o 3 2 0 6918.68 7487.84 69.93 o 4 2 0 1744.33 1779.40 19.18 o 5 2 0 13.17 1.91 7.44 o 6 2 0 1329.00 1299.14 25.23 o 7 2 0 283.56 281.38 6.24 o 8 2 0 107.34 103.57 10.79 o 9 2 0 26.89 41.38 8.52 o 10 2 0 57.12 40.93 7.38 o 11 2 0 3.37 -6.45 15.96 o 1 3 0 20880.72 20887.72 192.39 o 2 3 0 123.11 151.69 7.14 o 3 3 0 2181.72 2368.54 22.15 o 4 3 0 4530.58 4558.25 24.07 o 5 3 0 1219.78 1223.81 9.69 o 6 3 0 3665.07 3783.91 32.66 o 7 3 0 369.52 353.03 9.24 o 8 3 0 388.89 378.13 11.69 o 9 3 0 72.47 70.16 14.02 o 10 3 0 21.04 11.15 10.99 o 11 3 0 1.47 30.52 12.05 o 0 4 0 4229.46 4611.46 137.06 o 1 4 0 75.88 60.02 11.68 o 2 4 0 636.72 565.47 11.68 o 3 4 0 4489.32 4837.69 38.09 o 4 4 0 6374.90 6664.36 98.45 o 5 4 0 436.47 436.44 11.88 o 6 4 0 692.68 726.72 14.62 o 7 4 0 139.70 140.80 8.23 o 8 4 0 13.53 21.77 13.68 o 9 4 0 65.17 57.46 7.92 o 10 4 0 300.28 249.11 43.26 o 11 4 0 1.87 -12.21 13.53 o 1 5 0 645.22 691.25 13.19 o 2 5 0 474.26 553.39 16.38 o 3 5 0 718.74 735.40 8.33 o 4 5 0 44.79 28.32 9.04 o 5 5 0 91.11 97.86 14.30 o 6 5 0 1610.49 1576.57 24.99 o 7 5 0 625.53 603.29 10.75 o 8 5 0 481.05 453.75 10.13 o 9 5 0 186.04 174.10 16.71 o 10 5 0 110.49 107.83 8.97 o 11 5 0 1.76 -23.24 23.24 o 0 6 0 552.51 503.70 11.58 o 1 6 0 2190.90 2118.40 41.38 o 2 6 0 3982.35 4236.44 75.08 o 3 6 0 2567.49 2509.98 55.17 o 4 6 0 107.28 92.51 8.82 o 5 6 0 1127.82 1186.57 19.09 o 6 6 0 227.91 242.81 8.77 o 7 6 0 383.79 411.85 10.65 o 8 6 0 52.39 63.95 9.51 o 9 6 0 5.04 16.32 12.43 o 10 6 0 81.35 81.40 12.11 o 11 6 0 0.98 1.57 20.74 o 1 7 0 581.37 699.80 17.91 o 2 7 0 1636.30 1591.18 14.74 o 3 7 0 2045.00 1957.30 14.94 o 4 7 0 447.13 475.04 19.83 o 5 7 0 14.71 39.63 8.19 o 6 7 0 0.95 3.15 8.54 o 7 7 0 871.20 917.69 10.06 o 8 7 0 404.02 416.53 9.50 o 9 7 0 120.64 129.08 10.46 o 10 7 0 51.70 52.75 17.89 o 0 8 0 631.87 590.60 14.40 o 1 8 0 2358.76 2333.71 12.46 o 2 8 0 264.00 226.83 16.52 o 3 8 0 231.92 229.85 10.40 o 4 8 0 442.19 392.93 10.17 o 5 8 0 37.71 49.89 11.26 o 6 8 0 158.09 164.69 12.46 o 7 8 0 12.43 26.55 13.37 o 8 8 0 16.94 33.09 11.00 o 9 8 0 22.84 21.40 10.49 o 10 8 0 0.18 21.83 48.38 o 1 9 0 8.02 25.57 12.56 o 2 9 0 91.40 80.86 14.29 o 3 9 0 1038.89 1026.03 15.40 o 4 9 0 7.91 7.37 11.07 o 5 9 0 1087.76 1045.80 24.67 o 6 9 0 187.65 213.18 11.28 o 7 9 0 109.31 105.59 15.15 o 8 9 0 16.62 31.03 10.56 o 9 9 0 205.68 194.99 11.12 o 0 10 0 248.54 260.47 17.90 o 1 10 0 2255.10 2116.14 17.04 o 2 10 0 3.79 -2.24 12.65 o 3 10 0 420.04 417.07 35.19 o 4 10 0 368.65 389.86 12.87 o 5 10 0 320.15 304.37 20.06 o 6 10 0 13.60 20.73 21.82 o 7 10 0 39.63 36.20 13.63 o 8 10 0 18.01 33.61 18.50 o 9 10 0 12.42 41.37 13.40 o 1 11 0 2.80 25.96 13.98 o 2 11 0 657.02 642.69 18.43 o 3 11 0 5.88 12.40 13.77 o 4 11 0 149.78 157.24 13.77 o 5 11 0 387.75 424.39 18.79 o 6 11 0 1.55 5.65 12.20 o 7 11 0 62.67 42.42 12.49 o 8 11 0 22.03 23.38 12.48 o 0 12 0 4.45 23.19 23.91 o 1 12 0 701.76 673.67 21.76 o 2 12 0 110.34 121.58 17.18 o 3 12 0 195.93 209.70 27.52 o 4 12 0 89.92 64.40 15.47 o 5 12 0 494.78 458.52 14.20 o 6 12 0 8.27 17.42 13.21 o 7 12 0 69.30 84.76 14.41 o 1 13 0 42.13 48.01 29.63 o 2 13 0 9.39 42.09 23.35 o 3 13 0 99.65 129.04 23.02 o 4 13 0 9.73 3.63 16.18 o 5 13 0 38.17 41.65 16.28 o 6 13 0 74.47 99.49 17.46 o 0 14 0 0.77 27.91 25.07 o 1 14 0 29.04 30.50 20.94 o 2 14 0 7.30 -2.67 18.05 o 3 14 0 395.52 355.18 26.76 o 4 14 0 157.01 210.23 20.17 o 5 14 0 45.99 43.65 16.54 o 1 15 0 0.33 26.66 19.82 o 2 15 0 5.23 -12.02 25.43 o 3 15 0 4.14 37.67 19.38 o 1 0 1 18289.25 16267.90 318.66 o 2 0 1 87.94 111.35 4.64 o 3 0 1 59.27 69.68 3.75 o 4 0 1 10.45 2.67 3.46 o 5 0 1 1305.74 1374.19 9.55 o 6 0 1 4.48 4.66 4.95 o 7 0 1 91.11 104.38 5.76 o 8 0 1 236.72 258.57 6.70 o 9 0 1 24.97 23.12 6.77 o 10 0 1 1085.84 971.57 25.56 o 11 0 1 0.32 13.43 9.85 o 12 0 1 53.12 34.68 29.79 o -12 1 1 3.01 54.55 28.35 o -11 1 1 223.22 231.37 28.45 o -10 1 1 71.80 97.97 19.75 o -9 1 1 193.70 184.34 6.10 o -8 1 1 521.59 510.81 10.02 o -7 1 1 509.05 479.19 5.64 o -6 1 1 496.64 524.70 5.74 o -5 1 1 1504.24 1573.87 41.77 o -4 1 1 1432.98 1483.12 18.31 o -3 1 1 916.06 931.33 19.09 o -2 1 1 10407.01 11112.73 95.55 o -1 1 1 676.35 672.88 3.85 o 0 1 1 34889.13 -1.60 1.60 o 1 1 1 624.30 616.74 7.46 o 2 1 1 9545.85 10161.62 72.13 o 3 1 1 915.16 928.68 9.52 o 4 1 1 1246.23 1253.74 19.71 o 5 1 1 1633.47 1725.28 18.27 o 6 1 1 509.06 524.06 5.87 o 7 1 1 485.91 472.81 8.60 o 8 1 1 483.17 491.14 6.99 o 9 1 1 203.68 201.23 10.61 o 10 1 1 77.45 83.32 7.58 o 11 1 1 236.54 226.53 41.82 o 12 1 1 2.25 21.39 21.95 o -11 2 1 71.26 51.87 14.02 o -10 2 1 142.22 120.73 12.05 o -9 2 1 185.81 173.50 6.04 o -8 2 1 385.46 393.45 8.86 o -7 2 1 318.90 312.92 8.29 o -6 2 1 1056.88 1113.69 16.70 o -5 2 1 2168.89 2291.98 24.53 o -4 2 1 3467.52 3646.34 36.00 o -3 2 1 5510.21 5828.77 47.12 o -2 2 1 9944.98 10663.91 166.62 o -1 2 1 11841.22 12602.73 235.87 o 0 2 1 26.21 48.38 4.26 o 1 2 1 12052.09 12736.17 89.04 o 2 2 1 9662.50 10186.44 71.84 o 3 2 1 5974.65 6431.40 81.28 o 4 2 1 3346.81 3553.62 28.63 o 5 2 1 2119.83 2034.43 149.73 o 6 2 1 1200.14 1107.45 97.90 o 7 2 1 343.88 352.09 18.50 o 8 2 1 474.33 468.43 7.74 o 9 2 1 192.74 191.72 15.19 o 10 2 1 122.72 121.43 13.45 o 11 2 1 78.45 64.67 9.52 o -11 3 1 45.21 40.91 11.46 o -10 3 1 149.76 104.74 12.12 o -9 3 1 235.54 231.60 7.62 o -8 3 1 6.06 9.33 6.63 o -7 3 1 231.59 209.21 13.73 o -6 3 1 1646.48 1621.26 13.49 o -5 3 1 2427.84 2404.26 14.35 o -4 3 1 1026.87 1007.45 17.75 o -3 3 1 4175.33 4280.40 19.72 o -2 3 1 9336.65 10131.89 62.82 o -1 3 1 10222.03 10460.79 72.46 o 0 3 1 3279.34 3603.94 27.89 o 1 3 1 9727.34 10085.77 80.96 o 2 3 1 9558.99 10050.12 138.42 o 3 3 1 4342.33 4532.52 55.41 o 4 3 1 1110.25 1104.79 7.34 o 5 3 1 2359.78 2338.73 28.81 o 6 3 1 1731.65 1665.15 15.87 o 7 3 1 172.39 161.08 7.33 o 8 3 1 13.00 23.69 8.34 o 9 3 1 256.50 266.10 9.93 o 10 3 1 134.72 134.99 9.65 o 11 3 1 45.29 22.60 10.57 o -11 4 1 34.38 20.40 15.72 o -10 4 1 83.79 88.92 16.69 o -9 4 1 266.18 247.64 8.85 o -8 4 1 680.76 684.31 14.35 o -7 4 1 395.45 401.64 10.32 o -6 4 1 3622.08 3584.98 44.95 o -5 4 1 504.45 518.60 8.68 o -4 4 1 4062.11 4251.57 33.88 o -3 4 1 865.52 934.91 22.43 o -2 4 1 5388.31 5595.25 79.53 o -1 4 1 810.58 805.54 6.79 o 0 4 1 623.90 650.79 12.83 o 1 4 1 610.55 612.59 10.33 o 2 4 1 5133.75 5391.48 33.53 o 3 4 1 982.63 1023.87 26.48 o 4 4 1 4285.91 4509.35 37.22 o 5 4 1 530.11 524.12 10.36 o 6 4 1 3575.53 3512.05 33.20 o 7 4 1 372.88 381.73 8.41 o 8 4 1 620.89 622.78 9.06 o 9 4 1 257.18 246.98 11.16 o 10 4 1 60.86 69.46 9.39 o 11 4 1 30.69 37.41 18.29 o -11 5 1 24.10 20.90 18.56 o -10 5 1 22.16 15.19 21.22 o -9 5 1 56.94 53.19 16.63 o -8 5 1 135.21 148.06 15.93 o -7 5 1 49.35 36.37 8.17 o -6 5 1 441.95 464.80 19.12 o -5 5 1 1052.92 1056.79 13.39 o -4 5 1 1750.46 1850.51 22.83 o -3 5 1 5647.80 5940.87 34.97 o -2 5 1 4194.70 4103.05 55.19 o -1 5 1 600.99 625.54 7.30 o 0 5 1 180.10 239.17 12.83 o 1 5 1 643.88 684.78 13.77 o 2 5 1 4438.61 4358.18 56.81 o 3 5 1 6039.53 6246.93 80.62 o 4 5 1 1754.75 1870.61 36.72 o 5 5 1 1081.27 1130.61 18.62 o 6 5 1 408.25 424.00 11.06 o 7 5 1 51.76 66.97 9.67 o 8 5 1 151.61 175.45 9.70 o 9 5 1 39.67 51.66 11.88 o 10 5 1 15.38 8.84 9.34 o 11 5 1 25.59 68.40 20.60 o -11 6 1 36.00 57.38 21.34 o -10 6 1 67.56 71.72 41.02 o -9 6 1 122.36 102.63 19.41 o -8 6 1 486.13 486.55 14.92 o -7 6 1 579.78 576.77 10.11 o -6 6 1 36.16 37.99 7.72 o -5 6 1 611.26 572.33 14.22 o -4 6 1 284.08 315.68 10.25 o -3 6 1 1854.26 1825.12 41.20 o -2 6 1 546.64 610.65 9.38 o -1 6 1 334.09 311.60 7.91 o 0 6 1 1591.07 1627.56 18.56 o 1 6 1 352.48 326.75 7.97 o 2 6 1 685.00 707.24 31.75 o 3 6 1 1734.49 1711.19 9.72 o 4 6 1 215.76 231.19 7.68 o 5 6 1 542.07 513.70 10.16 o 6 6 1 28.57 13.34 10.87 o 7 6 1 562.60 536.45 10.11 o 8 6 1 467.87 458.35 9.09 o 9 6 1 92.70 78.28 19.52 o 10 6 1 78.46 93.63 16.28 o 11 6 1 34.26 43.52 19.74 o -10 7 1 108.38 93.15 17.35 o -9 7 1 108.45 105.43 10.05 o -8 7 1 109.72 103.05 10.66 o -7 7 1 972.79 1019.27 23.49 o -6 7 1 172.79 148.57 9.80 o -5 7 1 96.19 108.31 8.36 o -4 7 1 200.24 204.20 14.53 o -3 7 1 258.45 209.61 9.06 o -2 7 1 408.40 420.06 18.50 o -1 7 1 2386.02 2337.03 15.12 o 0 7 1 1391.93 1292.26 23.52 o 1 7 1 2266.13 2195.95 35.00 o 2 7 1 356.86 353.94 9.30 o 3 7 1 268.39 229.01 10.83 o 4 7 1 223.17 214.39 9.04 o 5 7 1 65.95 89.12 10.27 o 6 7 1 132.21 123.35 8.47 o 7 7 1 956.32 980.75 15.72 o 8 7 1 133.83 157.21 13.45 o 9 7 1 112.45 106.76 12.88 o 10 7 1 114.82 113.08 15.77 o -10 8 1 21.82 28.00 18.19 o -9 8 1 81.68 75.33 12.35 o -8 8 1 57.78 69.51 11.39 o -7 8 1 198.79 204.67 19.99 o -6 8 1 38.49 54.24 10.44 o -5 8 1 202.31 211.34 10.08 o -4 8 1 1369.57 1339.98 15.69 o -3 8 1 1121.67 1084.05 13.40 o -2 8 1 1284.79 1332.68 18.44 o -1 8 1 196.10 221.23 19.42 o 0 8 1 429.30 380.36 18.29 o 1 8 1 236.95 227.15 13.99 o 2 8 1 1297.93 1285.18 22.18 o 3 8 1 1064.17 1029.44 12.87 o 4 8 1 1205.34 1209.76 19.56 o 5 8 1 244.09 237.74 9.36 o 6 8 1 53.27 66.16 14.16 o 7 8 1 210.33 221.64 12.73 o 8 8 1 70.28 77.26 14.74 o 9 8 1 90.53 78.56 9.67 o 10 8 1 21.40 26.61 18.12 o -9 9 1 11.60 9.82 11.05 o -8 9 1 135.71 124.75 18.05 o -7 9 1 62.92 60.01 16.27 o -6 9 1 345.32 363.37 20.74 o -5 9 1 63.07 90.75 17.06 o -4 9 1 521.67 503.11 17.25 o -3 9 1 634.02 624.03 17.08 o -2 9 1 69.13 76.31 11.29 o -1 9 1 950.46 909.49 15.32 o 0 9 1 50.98 36.56 11.07 o 1 9 1 864.90 847.48 15.83 o 2 9 1 50.22 49.91 17.96 o 3 9 1 619.89 599.28 16.01 o 4 9 1 497.42 484.68 11.71 o 5 9 1 82.67 93.19 11.74 o 6 9 1 379.84 406.79 30.64 o 7 9 1 60.36 66.67 11.16 o 8 9 1 122.04 129.51 11.37 o 9 9 1 14.42 11.85 15.71 o -9 10 1 101.17 104.28 15.09 o -8 10 1 1.05 18.32 11.47 o -7 10 1 72.78 79.70 14.03 o -6 10 1 123.16 129.08 18.15 o -5 10 1 203.94 224.70 14.15 o -4 10 1 235.74 260.25 11.91 o -3 10 1 46.42 17.69 12.61 o -2 10 1 328.59 326.01 20.27 o -1 10 1 634.93 650.83 19.06 o 0 10 1 335.48 294.82 15.12 o 1 10 1 634.28 632.23 19.97 o 2 10 1 352.67 333.82 15.11 o 3 10 1 60.81 46.34 15.06 o 4 10 1 286.46 251.30 15.40 o 5 10 1 209.25 221.96 18.60 o 6 10 1 139.67 140.50 16.08 o 7 10 1 75.60 96.15 15.34 o 8 10 1 0.44 10.38 12.58 o 9 10 1 99.42 106.72 14.88 o -8 11 1 55.20 55.02 22.83 o -7 11 1 42.10 64.02 14.84 o -6 11 1 46.63 40.61 12.38 o -5 11 1 255.88 248.23 18.96 o -4 11 1 142.42 158.99 16.43 o -3 11 1 51.88 73.37 17.67 o -2 11 1 273.72 287.88 14.43 o -1 11 1 1563.89 1598.67 17.67 o 0 11 1 0.40 -14.70 15.37 o 1 11 1 1641.52 1684.85 44.14 o 2 11 1 282.90 311.55 14.37 o 3 11 1 64.54 80.23 24.24 o 4 11 1 125.49 129.62 16.81 o 5 11 1 262.52 233.29 12.56 o 6 11 1 55.66 56.03 12.19 o 7 11 1 39.27 92.47 14.24 o 8 11 1 55.31 61.80 17.41 o -7 12 1 67.62 57.81 13.61 o -6 12 1 142.78 134.06 13.53 o -5 12 1 119.55 116.16 21.65 o -4 12 1 38.37 45.99 14.84 o -3 12 1 153.55 145.31 17.06 o -2 12 1 270.35 281.40 23.97 o -1 12 1 98.31 93.89 16.86 o 0 12 1 295.61 267.58 15.48 o 1 12 1 84.21 70.73 15.29 o 2 12 1 286.68 266.67 28.99 o 3 12 1 168.21 171.95 15.22 o 4 12 1 41.33 18.70 25.42 o 5 12 1 138.17 165.15 15.68 o 6 12 1 155.70 141.06 13.24 o 7 12 1 70.49 108.86 13.43 o -6 13 1 31.81 69.84 15.28 o -5 13 1 84.28 119.28 15.34 o -4 13 1 197.94 191.92 16.49 o -3 13 1 85.54 109.07 17.89 o -2 13 1 3.93 22.21 16.27 o -1 13 1 246.41 236.58 21.64 o 0 13 1 4.36 -3.93 16.46 o 1 13 1 239.65 250.32 20.92 o 2 13 1 0.80 34.74 23.03 o 3 13 1 90.66 96.79 16.21 o 4 13 1 221.33 196.62 16.70 o 5 13 1 80.84 86.71 18.30 o 6 13 1 29.19 16.65 18.54 o -5 14 1 117.52 141.43 19.59 o -4 14 1 87.10 104.16 27.14 o -3 14 1 33.02 58.05 23.59 o -2 14 1 92.03 120.07 20.68 o -1 14 1 137.27 170.27 27.54 o 0 14 1 32.73 43.06 17.93 o 1 14 1 154.17 144.57 23.94 o 2 14 1 94.20 146.20 42.19 o 3 14 1 29.01 19.12 22.37 o 4 14 1 87.71 153.62 23.95 o 5 14 1 120.41 135.36 20.37 o -3 15 1 97.12 123.12 24.94 o -2 15 1 92.92 88.25 21.29 o -1 15 1 19.62 -1.50 26.32 o 0 15 1 0.44 12.65 19.59 o 1 15 1 20.61 2.70 23.69 o 2 15 1 106.92 96.39 27.34 o 3 15 1 85.37 81.08 23.51 o 0 0 2 3298.12 3.44 2.69 o 1 0 2 58.28 48.08 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