#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014077.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_2014077_Fobs loop_ _publ_author_name 'Jiang, Yun-Bo' 'Kou, Hui-Zhong' 'Gao, Fei' 'Wang, Ru-Ji' _publ_section_title ; A novel thiocyanate-bridged one-dimensional chain complex: [Cu(NCS)~2~(Hambi)] (Hambi is 2-aminomethyl-1H-benzimidazole) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m261 _journal_page_last m262 _journal_volume 60 _journal_year 2004 _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 99.418 _cell_angle_gamma 90.000 _cell_length_a 9.5217 _cell_length_b 12.7075 _cell_length_c 10.7567 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sq1155Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.99 _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 2 0 0 3929.80 4096.69 105.24 o 3 0 0 17753.32 16715.98 359.27 o 4 0 0 549.98 521.34 52.90 o 5 0 0 209.45 223.22 51.91 o 6 0 0 90.04 72.43 54.44 o 7 0 0 1192.92 1262.60 173.35 o 8 0 0 1020.51 910.91 90.93 o 9 0 0 3.24 122.37 66.54 o 10 0 0 146.16 209.75 76.44 o 11 0 0 47.79 0.00 77.09 o 1 1 0 11923.57 11859.83 233.62 o 2 1 0 3537.28 3506.18 67.51 o 3 1 0 583.00 652.74 38.09 o 4 1 0 3485.50 3571.62 83.02 o 5 1 0 2521.87 2389.01 72.26 o 6 1 0 343.67 358.08 47.38 o 7 1 0 1479.60 1473.61 73.39 o 8 1 0 1395.65 1409.86 75.88 o 9 1 0 209.31 195.37 50.13 o 10 1 0 497.38 510.29 61.99 o 11 1 0 302.50 276.36 55.95 o 0 2 0 3147.63 3249.25 109.31 o 1 2 0 5364.15 5967.35 131.21 o 2 2 0 9109.54 9423.24 197.16 o 3 2 0 5787.42 5748.26 141.65 o 4 2 0 7955.16 7938.22 144.72 o 5 2 0 135.66 123.88 35.65 o 6 2 0 3245.59 3129.63 92.86 o 7 2 0 1352.70 1317.98 70.05 o 8 2 0 274.47 238.85 49.59 o 9 2 0 29.28 5.16 43.91 o 10 2 0 191.30 200.66 48.45 o 11 2 0 36.06 119.51 55.16 o 1 3 0 49.63 64.66 31.92 o 2 3 0 1072.18 1092.10 101.39 o 3 3 0 414.35 426.55 33.74 o 4 3 0 669.39 688.33 41.46 o 5 3 0 402.92 413.92 41.22 o 6 3 0 63.67 43.28 42.08 o 7 3 0 1096.16 1016.48 64.73 o 8 3 0 1133.75 1062.60 69.20 o 9 3 0 56.12 137.48 47.40 o 10 3 0 64.82 43.52 69.86 o 0 4 0 19803.86 20511.99 583.28 o 1 4 0 4304.00 4560.44 121.65 o 2 4 0 401.24 572.29 49.18 o 3 4 0 1196.50 1311.63 52.65 o 4 4 0 5.37 0.00 31.01 o 5 4 0 874.40 924.04 53.11 o 6 4 0 2.08 0.00 42.59 o 7 4 0 369.53 409.23 53.89 o 8 4 0 122.84 111.29 45.94 o 9 4 0 47.28 20.49 47.73 o 10 4 0 11.95 47.86 70.63 o 1 5 0 1683.68 1843.29 75.24 o 2 5 0 1.89 34.40 35.15 o 3 5 0 3326.77 3622.55 111.83 o 4 5 0 104.36 81.45 35.75 o 5 5 0 1.48 12.97 39.72 o 6 5 0 20.52 34.02 46.57 o 7 5 0 229.14 226.74 62.67 o 8 5 0 104.11 44.10 52.70 o 9 5 0 49.13 91.88 52.55 o 10 5 0 0.31 8.62 57.39 o 0 6 0 483.95 471.52 72.60 o 1 6 0 19.06 23.18 69.34 o 2 6 0 3591.46 3754.24 192.93 o 3 6 0 265.99 243.13 47.81 o 4 6 0 149.35 209.82 40.91 o 5 6 0 0.88 0.00 40.89 o 6 6 0 31.74 5.39 44.81 o 7 6 0 120.08 86.70 48.21 o 8 6 0 0.04 0.00 45.71 o 9 6 0 87.45 135.93 60.94 o 10 6 0 2.85 116.19 65.11 o 1 7 0 4.54 14.40 41.48 o 2 7 0 788.60 833.55 64.16 o 3 7 0 840.82 817.30 71.27 o 4 7 0 1950.50 1936.29 89.69 o 5 7 0 2134.21 2139.21 87.79 o 6 7 0 34.48 83.88 52.33 o 7 7 0 582.84 660.49 75.49 o 8 7 0 55.06 71.64 67.71 o 9 7 0 3.92 46.11 58.29 o 0 8 0 1089.55 840.25 98.71 o 1 8 0 1068.23 975.90 139.91 o 2 8 0 313.82 313.46 89.33 o 3 8 0 3238.16 3258.48 138.68 o 4 8 0 1886.04 1974.41 81.96 o 5 8 0 91.65 121.91 57.79 o 6 8 0 487.55 395.35 71.13 o 7 8 0 2.33 0.00 92.18 o 8 8 0 49.75 0.00 53.64 o 9 8 0 38.72 86.77 81.17 o 1 9 0 2082.42 1902.20 103.54 o 2 9 0 748.73 798.09 77.87 o 3 9 0 364.61 372.31 66.64 o 4 9 0 1052.75 1222.52 95.81 o 5 9 0 341.41 341.08 65.78 o 6 9 0 188.71 173.92 63.40 o 7 9 0 162.71 166.02 60.49 o 8 9 0 615.38 708.74 87.93 o 0 10 0 284.63 271.65 93.00 o 1 10 0 1488.64 1295.57 94.25 o 2 10 0 409.53 367.63 81.99 o 3 10 0 1429.56 1472.83 104.51 o 4 10 0 1442.67 1447.08 141.13 o 5 10 0 213.03 237.53 74.64 o 6 10 0 568.58 674.16 80.01 o 7 10 0 698.56 744.96 86.49 o 8 10 0 0.53 87.49 64.58 o 1 11 0 27.31 61.39 57.38 o 2 11 0 297.00 219.07 62.59 o 3 11 0 14.99 79.15 56.33 o 4 11 0 735.85 920.27 86.06 o 5 11 0 771.14 819.48 89.79 o 6 11 0 8.17 34.80 56.21 o 7 11 0 565.31 593.04 83.35 o 0 12 0 2197.38 2176.50 169.68 o 1 12 0 314.40 298.77 125.22 o 2 12 0 308.69 186.80 79.54 o 3 12 0 785.65 676.60 80.14 o 4 12 0 300.52 292.90 71.38 o 5 12 0 66.76 91.67 144.80 o 6 12 0 3.39 85.25 65.18 o 1 13 0 418.91 374.80 66.73 o 2 13 0 2.01 0.00 59.96 o 3 13 0 50.63 135.35 100.34 o 4 13 0 7.82 21.50 58.29 o 5 13 0 104.11 152.22 60.51 o 0 14 0 77.33 0.00 73.42 o 1 14 0 8.31 0.00 55.94 o 2 14 0 44.96 0.00 56.52 o 3 14 0 66.15 0.00 92.59 o 4 14 0 425.12 378.02 78.31 o 1 15 0 66.96 29.18 59.28 o -11 1 1 151.38 248.65 59.18 o -10 1 1 66.12 97.07 45.73 o -9 1 1 48.05 10.96 46.27 o -8 1 1 192.23 193.36 49.03 o -7 1 1 14.06 36.15 44.65 o -6 1 1 1059.76 1056.37 59.00 o -5 1 1 196.45 175.02 35.52 o -4 1 1 999.75 1022.88 45.87 o -3 1 1 337.73 325.95 34.59 o -2 1 1 1060.29 978.60 38.79 o -1 1 1 2628.78 2512.96 63.16 o 0 1 1 1915.73 2001.34 46.43 o 1 1 1 39.04 64.77 13.49 o 2 1 1 6623.38 6831.90 127.09 o 3 1 1 3760.87 3990.91 83.78 o 4 1 1 1116.20 1074.68 46.54 o 5 1 1 1553.24 1460.93 59.00 o 6 1 1 91.13 41.28 38.48 o 7 1 1 163.39 138.04 44.02 o 8 1 1 160.34 205.63 48.27 o 9 1 1 55.64 47.16 42.29 o 10 1 1 87.31 75.16 78.33 o -11 2 1 0.41 70.13 54.49 o -10 2 1 381.15 300.03 57.80 o -9 2 1 9.29 0.00 45.02 o -8 2 1 410.85 392.67 54.75 o -7 2 1 388.49 372.48 51.46 o -6 2 1 688.20 653.67 51.25 o -5 2 1 395.01 404.70 29.95 o -4 2 1 1938.87 1855.51 43.38 o -3 2 1 2035.02 2042.44 51.60 o -2 2 1 8535.13 9239.35 164.96 o -1 2 1 13453.06 13939.66 261.60 o 0 2 1 1681.59 1790.35 59.10 o 1 2 1 3918.00 4116.48 73.59 o 2 2 1 224.42 283.16 38.66 o 3 2 1 123.11 102.15 22.26 o 4 2 1 1946.42 1888.62 48.52 o 5 2 1 741.84 739.86 34.29 o 6 2 1 65.08 103.04 42.95 o 7 2 1 1153.08 1101.31 66.51 o 8 2 1 0.70 0.00 47.22 o 9 2 1 643.93 577.74 59.52 o 10 2 1 15.78 0.00 45.87 o -11 3 1 763.06 826.89 75.28 o -10 3 1 63.74 167.10 52.40 o -9 3 1 270.39 234.42 61.41 o -8 3 1 566.59 615.08 67.09 o -7 3 1 833.03 770.42 66.22 o -6 3 1 2.93 0.00 44.36 o -5 3 1 275.71 271.92 31.93 o -4 3 1 2753.64 2693.70 66.21 o -3 3 1 83.44 95.96 24.63 o -2 3 1 52.37 79.43 29.76 o -1 3 1 1007.66 1008.55 48.21 o 0 3 1 2626.85 2886.24 113.80 o 1 3 1 2907.53 2837.92 59.14 o 2 3 1 172.98 242.42 26.60 o 3 3 1 104.52 59.00 27.88 o 4 3 1 2779.69 2783.93 75.11 o 5 3 1 1180.20 1114.93 54.95 o 6 3 1 1159.88 1180.06 63.15 o 7 3 1 1422.30 1344.10 70.09 o 8 3 1 3268.37 3329.96 108.40 o 9 3 1 414.94 393.23 53.07 o 10 3 1 461.17 493.03 75.12 o -10 4 1 177.90 128.57 53.20 o -9 4 1 544.63 513.62 91.84 o -8 4 1 376.79 313.90 54.73 o -7 4 1 2417.01 2525.96 123.76 o -6 4 1 2085.89 2128.63 88.00 o -5 4 1 548.37 605.70 51.73 o -4 4 1 4077.36 3822.94 101.06 o -3 4 1 5739.69 5365.12 101.36 o -2 4 1 513.33 506.61 38.88 o -1 4 1 217.96 186.16 30.67 o 0 4 1 8468.23 8009.79 234.94 o 1 4 1 7274.52 7792.39 149.03 o 2 4 1 2.47 0.00 28.02 o 3 4 1 6294.64 5920.83 115.15 o 4 4 1 4817.33 4763.27 128.01 o 5 4 1 122.46 128.44 40.53 o 6 4 1 2072.12 2008.54 78.09 o 7 4 1 106.24 79.95 49.10 o 8 4 1 20.44 138.81 122.96 o 9 4 1 200.49 234.26 50.97 o 10 4 1 39.48 48.69 51.50 o -10 5 1 177.92 231.17 65.49 o -9 5 1 1.83 81.90 58.38 o -8 5 1 917.76 868.58 68.45 o -7 5 1 779.91 881.41 68.83 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44.14 o 7 6 1 472.83 499.26 59.40 o 8 6 1 29.22 0.00 47.28 o 9 6 1 108.49 133.91 52.96 o 10 6 1 86.56 203.31 68.79 o -10 7 1 116.56 170.61 72.39 o -9 7 1 1.58 74.56 61.07 o -8 7 1 499.34 623.25 79.77 o -7 7 1 481.57 683.71 82.44 o -6 7 1 4.43 0.00 54.62 o -5 7 1 1076.92 1149.70 89.42 o -4 7 1 411.88 395.08 54.66 o -3 7 1 55.37 56.78 33.51 o -2 7 1 221.87 193.80 48.02 o -1 7 1 184.54 129.10 44.06 o 0 7 1 193.33 189.23 49.77 o 1 7 1 1412.18 1368.26 77.27 o 2 7 1 4084.23 4057.96 135.83 o 3 7 1 638.76 669.28 66.39 o 4 7 1 1738.63 1710.97 77.06 o 5 7 1 1614.25 1628.64 79.83 o 6 7 1 5.47 0.00 45.16 o 7 7 1 1021.24 1105.90 74.52 o 8 7 1 879.69 1032.00 94.78 o 9 7 1 124.11 156.35 86.06 o -9 8 1 246.18 179.47 93.81 o -8 8 1 85.69 17.09 60.62 o -7 8 1 1509.50 1564.49 107.18 o -6 8 1 215.57 193.10 66.98 o -5 8 1 355.74 312.84 65.29 o -4 8 1 1874.56 1813.58 105.33 o -3 8 1 917.41 842.50 79.13 o -2 8 1 36.25 26.47 97.89 o -1 8 1 17.61 0.00 46.55 o 0 8 1 2108.69 1914.60 94.89 o 1 8 1 4263.64 3976.94 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55.07 o 2 10 1 231.70 237.84 66.31 o 3 10 1 687.96 688.85 78.59 o 4 10 1 174.57 103.92 99.12 o 5 10 1 366.68 297.32 66.31 o 6 10 1 129.86 94.62 59.21 o 7 10 1 6.57 0.00 59.70 o 8 10 1 144.47 202.99 80.76 o -7 11 1 12.80 73.49 64.41 o -6 11 1 5.69 0.00 52.59 o -5 11 1 75.25 66.54 58.18 o -4 11 1 73.35 36.05 58.37 o -3 11 1 11.31 18.95 55.45 o -2 11 1 647.35 547.28 73.78 o -1 11 1 0.65 30.25 56.24 o 0 11 1 153.27 102.89 57.80 o 1 11 1 141.59 241.04 63.12 o 2 11 1 7.50 0.00 53.19 o 3 11 1 2.51 8.11 52.73 o 4 11 1 2.11 0.00 51.67 o 5 11 1 276.35 279.08 66.88 o 6 11 1 14.11 26.73 57.71 o 7 11 1 0.27 53.28 61.59 o -6 12 1 107.56 83.46 64.80 o -5 12 1 291.38 318.42 70.85 o -4 12 1 5.24 47.85 55.60 o -3 12 1 824.05 786.16 85.95 o -2 12 1 22.43 36.68 55.37 o -1 12 1 0.99 0.00 51.91 o 0 12 1 738.39 876.58 105.64 o 1 12 1 80.27 25.84 52.14 o 2 12 1 302.99 336.44 65.45 o 3 12 1 32.84 0.00 79.54 o 4 12 1 9.48 0.00 55.86 o 5 12 1 0.82 132.30 58.41 o 6 12 1 66.15 53.23 64.45 o -5 13 1 228.75 265.41 66.09 o -4 13 1 37.63 60.87 66.49 o -3 13 1 7.11 47.70 56.44 o -2 13 1 522.07 558.78 77.57 o -1 13 1 228.42 246.67 65.75 o 0 13 1 141.01 60.26 55.48 o 1 13 1 571.02 449.52 70.07 o 2 13 1 317.56 212.76 63.65 o 3 13 1 46.35 110.49 61.18 o 4 13 1 326.64 407.89 97.89 o 5 13 1 307.34 273.48 95.85 o -4 14 1 153.24 322.56 128.08 o -3 14 1 579.45 551.90 115.03 o -2 14 1 109.54 110.06 63.65 o -1 14 1 521.94 364.75 72.35 o 0 14 1 864.96 732.58 84.12 o 1 14 1 144.06 186.23 106.05 o 2 14 1 57.90 90.14 57.68 o 3 14 1 342.34 368.40 72.65 o -1 15 1 230.08 224.89 67.11 o 0 15 1 65.80 40.90 60.54 o -11 0 2 332.24 361.39 101.16 o -10 0 2 36.58 79.95 78.31 o -9 0 2 2.86 26.92 75.87 o -8 0 2 87.74 34.26 80.76 o -7 0 2 1404.17 1405.59 133.79 o -6 0 2 6180.45 6062.88 260.23 o -5 0 2 766.79 720.62 46.45 o -4 0 2 25997.35 25947.19 523.66 o -3 0 2 84091.95 81407.70 1547.00 o -2 0 2 142.01 209.53 100.34 o -1 0 2 17146.19 15919.95 360.98 o 0 0 2 3053.76 2673.77 152.14 o 1 0 2 118.16 96.81 46.91 o 2 0 2 2277.57 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