#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210752.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_2210752_Fobs loop_ _publ_author_name 'Zheng, Lei' 'Zhang, Jia' 'Yu, Ming-Ming' 'Ni, Zhong-Hai' 'Kou, Hui-Zhong' _publ_section_title ; Bis(2-guanidinobenzimidazole-\k^2^N,N')copper(II) bis(dicyanamide) ; _journal_coeditor_code OB3018 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2470 _journal_page_last m2472 _journal_volume 62 _journal_year 2006 _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 108.174 _cell_angle_gamma 90.000 _cell_length_a 15.5872 _cell_length_b 11.1008 _cell_length_c 13.7083 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ob3018Isup2.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 393.23 _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 82.65 187.12 9.93 o 4 0 0 12921.18 12754.21 218.77 o 6 0 0 23524.18 23829.00 370.20 o 8 0 0 18794.67 19973.04 399.68 o 10 0 0 782.53 759.65 37.55 o 12 0 0 482.86 432.58 18.00 o 14 0 0 2020.97 2200.75 92.78 o 16 0 0 1348.87 1412.86 71.37 o 1 1 0 2818.87 2961.97 51.64 o 3 1 0 5290.48 5967.82 95.23 o 5 1 0 6541.39 6891.98 130.44 o 7 1 0 3795.02 4584.86 128.87 o 9 1 0 13.68 27.45 4.81 o 11 1 0 851.31 849.54 31.50 o 13 1 0 477.52 403.43 15.11 o 15 1 0 197.93 233.24 17.22 o 17 1 0 139.30 104.41 10.69 o 0 2 0 30013.88 36581.66 299.14 o 2 2 0 4485.77 4627.40 121.95 o 4 2 0 65.13 31.96 4.34 o 6 2 0 6103.97 6299.68 202.32 o 8 2 0 806.11 639.56 25.45 o 10 2 0 1465.84 1474.30 61.75 o 12 2 0 179.48 159.81 11.79 o 14 2 0 1717.88 1594.39 80.06 o 16 2 0 759.20 777.03 28.86 o 1 3 0 6042.89 6946.92 118.16 o 3 3 0 1353.06 1058.48 45.93 o 5 3 0 1500.89 1405.10 56.48 o 7 3 0 2314.72 2178.09 86.58 o 9 3 0 2576.28 2402.14 102.40 o 11 3 0 2748.25 2846.51 116.68 o 13 3 0 342.95 433.51 33.20 o 15 3 0 2443.53 2778.24 121.64 o 17 3 0 137.49 193.02 15.83 o 0 4 0 215.58 163.85 7.76 o 2 4 0 134.59 93.09 6.52 o 4 4 0 2356.85 2066.07 80.99 o 6 4 0 2836.87 2803.38 103.02 o 8 4 0 47.28 13.03 5.59 o 10 4 0 1847.94 1712.31 71.68 o 12 4 0 5.17 2.79 4.97 o 14 4 0 116.17 125.37 12.41 o 16 4 0 549.20 581.84 29.48 o 1 5 0 4292.23 4463.76 243.75 o 3 5 0 4089.46 3999.01 169.74 o 5 5 0 7731.04 7617.27 252.29 o 7 5 0 2185.79 1863.12 78.51 o 9 5 0 1651.35 1522.40 69.20 o 11 5 0 1454.59 1455.99 66.41 o 13 5 0 33.84 27.31 10.55 o 15 5 0 1010.21 965.08 48.41 o 0 6 0 10.83 10.24 4.97 o 2 6 0 2679.80 2772.03 103.96 o 4 6 0 1491.40 1362.59 61.44 o 6 6 0 9.29 4.34 4.97 o 8 6 0 413.36 438.47 24.83 o 10 6 0 581.73 593.32 28.86 o 12 6 0 85.75 110.16 12.10 o 14 6 0 210.45 210.70 17.38 o 1 7 0 1463.76 1387.34 77.58 o 3 7 0 4091.43 3941.92 140.88 o 5 7 0 3140.18 2767.07 122.88 o 7 7 0 424.88 345.07 17.38 o 9 7 0 2763.83 2660.32 114.20 o 11 7 0 708.56 768.65 39.72 o 13 7 0 372.12 400.30 21.41 o 0 8 0 140.95 136.23 10.55 o 2 8 0 254.19 301.94 15.21 o 4 8 0 65.98 62.99 10.24 o 6 8 0 1247.54 1277.56 64.23 o 8 8 0 699.73 647.94 31.65 o 10 8 0 1893.43 1796.41 86.89 o 12 8 0 2.60 0.93 6.21 o 14 8 0 217.84 222.81 18.62 o 1 9 0 81.47 83.64 7.90 o 3 9 0 47.56 63.92 9.00 o 5 9 0 2015.14 2122.86 96.51 o 7 9 0 5.01 0.62 6.21 o 9 9 0 31.17 25.45 13.03 o 11 9 0 284.92 322.42 19.86 o 0 10 0 160.59 149.88 15.52 o 2 10 0 243.52 277.11 16.14 o 4 10 0 411.51 407.44 24.20 o 6 10 0 390.79 409.30 22.03 o 8 10 0 711.08 735.13 39.10 o 10 10 0 44.42 59.89 14.90 o 1 11 0 28.45 11.65 6.10 o 3 11 0 196.03 155.16 15.52 o 5 11 0 30.65 24.20 11.48 o 7 11 0 0.99 8.07 6.52 o 9 11 0 40.66 48.41 12.72 o 0 12 0 10.15 4.34 5.90 o 2 12 0 150.42 147.71 16.76 o 4 12 0 142.58 144.92 14.90 o 6 12 0 214.07 210.39 17.69 o 1 13 0 60.80 42.79 8.87 o 3 13 0 82.04 97.13 12.41 o -17 1 1 570.99 578.87 18.53 o -15 1 1 2334.06 2432.92 81.92 o -13 1 1 161.98 155.30 8.88 o -11 1 1 3844.47 3762.55 98.85 o -9 1 1 4790.50 4858.13 149.32 o -7 1 1 2069.03 1623.12 55.39 o -5 1 1 24883.35 25779.97 246.19 o -3 1 1 7299.37 7553.47 104.67 o -1 1 1 34829.64 40505.43 227.00 o 1 1 1 5184.06 5060.40 67.45 o 3 1 1 3186.85 2933.25 129.56 o 5 1 1 2592.98 2288.20 63.15 o 7 1 1 6241.65 6087.38 345.69 o 9 1 1 4182.93 3924.88 152.52 o 11 1 1 1102.33 1138.69 38.50 o 13 1 1 407.88 381.36 31.50 o 15 1 1 2776.44 3092.02 93.68 o 17 1 1 529.22 520.64 19.18 o -16 2 1 61.07 93.09 14.27 o -14 2 1 19.81 33.82 7.76 o -12 2 1 9.46 1.24 4.97 o -10 2 1 758.24 664.38 27.62 o -8 2 1 4149.68 4593.27 190.84 o -6 2 1 2670.63 3687.46 150.50 o -4 2 1 7452.15 7494.70 182.77 o -2 2 1 12712.69 14010.67 206.98 o 0 2 1 10368.00 12285.64 288.28 o 2 2 1 908.99 799.06 32.27 o 4 2 1 16810.02 16136.94 281.76 o 6 2 1 17619.39 17553.21 347.24 o 8 2 1 1009.08 777.65 36.31 o 10 2 1 1973.59 1887.95 77.58 o 12 2 1 4.41 7.76 5.28 o 14 2 1 11.69 18.31 8.69 o 16 2 1 168.63 155.16 16.76 o -17 3 1 334.64 308.76 21.10 o -15 3 1 1805.11 1727.52 85.96 o -13 3 1 75.84 69.82 9.62 o -11 3 1 962.78 921.32 39.41 o -9 3 1 151.47 84.72 8.38 o -7 3 1 1054.46 946.15 41.58 o -5 3 1 11157.71 11443.13 266.56 o -3 3 1 5577.42 5890.07 164.47 o -1 3 1 3069.52 2859.77 76.91 o 1 3 1 135454.06 155902.16 570.17 o 3 3 1 15287.29 15432.53 277.42 o 5 3 1 16816.01 17569.66 341.35 o 7 3 1 2563.17 2332.32 86.89 o 9 3 1 7634.94 7705.09 288.59 o 11 3 1 1355.64 1378.41 60.51 o 13 3 1 280.69 251.04 15.52 o 15 3 1 535.49 526.60 27.93 o -16 4 1 2135.53 2141.79 88.44 o -14 4 1 58.63 60.51 11.17 o -12 4 1 1003.86 945.53 38.48 o -10 4 1 5244.92 5312.57 249.80 o -8 4 1 2476.28 2551.40 100.23 o -6 4 1 2680.20 2727.35 99.30 o -4 4 1 4266.63 4309.33 169.74 o -2 4 1 1117.39 1025.28 41.58 o 0 4 1 9358.08 10130.63 198.91 o 2 4 1 28.26 69.51 5.59 o 4 4 1 11906.21 11475.72 277.73 o 6 4 1 1259.82 1163.68 49.96 o 8 4 1 904.57 850.57 40.96 o 10 4 1 3663.66 3339.29 133.12 o 12 4 1 208.86 203.88 16.45 o 14 4 1 1459.67 1421.55 60.51 o 16 4 1 238.41 256.32 19.86 o -15 5 1 173.98 154.23 15.83 o -13 5 1 76.39 88.13 12.72 o -11 5 1 151.18 119.78 12.41 o -9 5 1 330.97 328.31 22.65 o -7 5 1 2286.16 2503.30 104.58 o -5 5 1 77.96 87.51 8.07 o -3 5 1 10.12 16.14 4.97 o -1 5 1 2566.91 2658.66 65.45 o 1 5 1 1419.44 1486.92 43.76 o 3 5 1 33.72 40.96 5.59 o 5 5 1 3805.51 3638.43 181.53 o 7 5 1 1133.51 1404.17 66.41 o 9 5 1 364.71 426.06 17.69 o 11 5 1 37.51 31.34 8.07 o 13 5 1 30.29 12.72 9.31 o 15 5 1 0.41 0.31 4.97 o -16 6 1 381.50 385.10 24.51 o -14 6 1 829.72 854.29 35.38 o -12 6 1 1271.22 1127.68 50.89 o -10 6 1 5329.09 5032.67 181.53 o -8 6 1 731.86 665.00 28.55 o -6 6 1 1752.44 1520.54 63.92 o -4 6 1 5980.19 6461.04 247.01 o -2 6 1 8538.16 9027.03 274.94 o 0 6 1 941.26 941.05 57.10 o 2 6 1 2446.04 2394.07 94.65 o 4 6 1 1416.94 1407.58 60.51 o 6 6 1 1494.60 1447.30 60.51 o 8 6 1 200.31 182.77 13.03 o 10 6 1 2626.14 2519.13 105.20 o 12 6 1 681.83 738.86 35.69 o 14 6 1 950.06 886.57 36.62 o -15 7 1 1.09 4.65 5.28 o -13 7 1 188.33 149.26 14.58 o -11 7 1 1093.14 1095.41 51.82 o -9 7 1 1.87 5.59 6.21 o -7 7 1 111.99 134.06 11.48 o -5 7 1 12.44 8.69 7.76 o -3 7 1 452.05 445.30 27.93 o -1 7 1 165.40 196.50 8.69 o 1 7 1 2.47 1.36 3.05 o 3 7 1 709.63 712.79 27.93 o 5 7 1 184.40 176.57 12.72 o 7 7 1 50.06 41.58 7.76 o 9 7 1 1054.95 1047.93 49.34 o 11 7 1 7.29 7.76 6.21 o 13 7 1 88.29 101.78 16.14 o -14 8 1 232.75 247.32 18.31 o -12 8 1 719.74 757.48 27.93 o -10 8 1 555.05 530.95 24.20 o -8 8 1 5.13 4.34 6.21 o -6 8 1 1506.47 1467.16 57.72 o -4 8 1 1302.35 1219.22 56.79 o -2 8 1 1037.84 1044.21 48.10 o 0 8 1 1062.76 972.03 30.24 o 2 8 1 291.66 224.67 13.03 o 4 8 1 1240.20 1163.68 45.93 o 6 8 1 684.54 788.82 36.00 o 8 8 1 564.29 522.57 21.72 o 10 8 1 53.71 40.96 9.62 o 12 8 1 1080.44 1121.16 40.96 o -13 9 1 166.47 161.67 16.14 o -11 9 1 1249.52 1265.77 46.24 o -9 9 1 7.41 2.17 7.14 o -7 9 1 107.00 94.65 13.34 o -5 9 1 529.60 556.70 35.38 o -3 9 1 593.96 639.25 29.17 o -1 9 1 312.94 304.19 11.73 o 1 9 1 640.23 694.92 21.37 o 3 9 1 3.70 -3.41 6.21 o 5 9 1 53.78 64.86 11.48 o 7 9 1 156.81 146.78 12.72 o 9 9 1 617.94 646.07 31.03 o 11 9 1 3.50 3.41 5.90 o -10 10 1 26.46 20.79 13.03 o -8 10 1 206.24 215.36 17.07 o -6 10 1 715.69 703.79 29.17 o -4 10 1 10.90 12.41 9.00 o -2 10 1 435.04 420.79 19.55 o 0 10 1 21.97 16.87 8.38 o 2 10 1 171.67 148.02 13.03 o 4 10 1 1078.90 1003.55 34.13 o 6 10 1 287.03 266.56 17.69 o 8 10 1 31.85 22.96 8.38 o 10 10 1 145.10 175.33 14.90 o -9 11 1 881.76 932.18 45.93 o -7 11 1 468.27 505.50 38.17 o -5 11 1 482.63 476.95 28.86 o -3 11 1 118.61 107.06 13.96 o -1 11 1 428.42 431.65 27.46 o 1 11 1 8.20 8.09 5.07 o 3 11 1 556.24 588.98 31.65 o 5 11 1 262.59 284.87 18.62 o 7 11 1 70.80 66.72 13.65 o 9 11 1 20.37 3.72 9.00 o -6 12 1 138.98 112.02 14.90 o -4 12 1 253.23 228.39 18.00 o -2 12 1 117.08 113.57 13.65 o 0 12 1 106.79 84.99 8.69 o 2 12 1 1.55 2.48 7.14 o 4 12 1 103.60 96.20 17.07 o 6 12 1 11.66 7.76 8.69 o -3 13 1 149.38 122.57 17.07 o -1 13 1 6.22 12.15 6.93 o 1 13 1 100.80 114.24 10.63 o -18 0 2 378.82 399.37 25.14 o -16 0 2 4683.55 4853.31 197.05 o -14 0 2 2702.37 2799.65 121.64 o -12 0 2 1688.18 1851.33 82.85 o -10 0 2 5773.21 5880.45 247.01 o -8 0 2 32.55 35.69 4.97 o -6 0 2 1127.70 986.18 43.13 o -4 0 2 10830.87 9693.27 193.33 o -2 0 2 30780.58 35723.02 288.90 o 0 0 2 19652.59 19873.66 181.22 o 2 0 2 47788.83 43748.36 370.83 o 4 0 2 40250.45 39909.46 439.40 o 6 0 2 33136.30 33383.25 478.81 o 8 0 2 8179.59 7669.41 265.01 o 10 0 2 16150.91 16283.41 440.34 o 12 0 2 696.75 851.81 35.69 o 14 0 2 4293.54 4527.17 168.50 o 16 0 2 536.42 561.05 27.31 o -17 1 2 8.29 12.26 5.05 o -15 1 2 1529.46 1571.39 46.82 o -13 1 2 47.56 63.81 9.15 o -11 1 2 532.81 554.41 19.69 o -9 1 2 2166.68 2527.11 67.66 o -7 1 2 71.35 60.36 4.37 o -5 1 2 2744.78 3150.56 87.55 o -3 1 2 5311.10 6578.19 209.00 o -1 1 2 2639.53 3291.35 44.91 o 1 1 2 62.56 101.61 3.63 o 3 1 2 4642.78 4381.89 103.64 o 5 1 2 521.11 534.00 33.05 o 7 1 2 413.24 480.41 16.66 o 9 1 2 243.84 240.89 9.44 o 11 1 2 1.12 4.74 3.49 o 13 1 2 216.84 237.06 12.52 o 15 1 2 266.76 281.75 13.90 o -16 2 2 1795.11 1866.54 81.61 o -14 2 2 1254.90 1253.98 58.65 o -12 2 2 514.26 507.36 21.72 o -10 2 2 2182.49 1975.46 82.85 o -8 2 2 1685.07 1469.65 61.13 o -6 2 2 33.42 94.34 6.83 o -4 2 2 443.66 286.11 12.41 o -2 2 2 1933.12 2242.02 89.06 o 0 2 2 38032.12 42871.48 263.52 o 2 2 2 28.77 24.51 4.03 o 4 2 2 2686.20 2436.27 116.06 o 6 2 2 8490.52 8320.13 251.97 o 8 2 2 274.93 220.94 13.65 o 10 2 2 5043.93 4711.18 162.91 o 12 2 2 11.30 8.07 5.90 o 14 2 2 175.60 209.77 17.69 o 16 2 2 380.98 422.65 31.65 o -17 3 2 280.14 359.96 21.72 o -15 3 2 1310.71 1374.38 55.55 o -13 3 2 457.33 471.37 21.72 o -11 3 2 433.29 394.72 21.10 o -9 3 2 10964.86 11872.92 337.62 o -7 3 2 3896.30 3655.50 169.74 o -5 3 2 878.38 846.23 39.10 o -3 3 2 360.41 439.40 18.93 o -1 3 2 154631.48 184092.31 1271.98 o 1 3 2 6699.98 7582.06 231.65 o 3 3 2 106.54 88.13 6.21 o 5 3 2 4551.89 4201.65 174.71 o 7 3 2 3881.33 4022.91 199.53 o 9 3 2 64.54 85.03 11.17 o 11 3 2 1020.40 1063.76 48.10 o 13 3 2 1355.71 1514.95 69.20 o 15 3 2 534.60 558.88 26.07 o -16 4 2 151.06 141.50 13.96 o -14 4 2 456.50 480.06 21.10 o -12 4 2 436.73 387.27 17.07 o -10 4 2 1820.88 1679.11 71.06 o -8 4 2 109.97 57.72 6.83 o -6 4 2 6764.45 7112.70 238.01 o -4 4 2 5291.39 5624.75 195.50 o -2 4 2 8331.57 9672.48 233.36 o 0 4 2 10425.92 11699.04 179.70 o 2 4 2 2867.03 2969.39 135.30 o 4 4 2 2841.57 2856.44 101.16 o 6 4 2 12.90 18.62 8.38 o 8 4 2 2557.27 2548.30 93.71 o 10 4 2 40.01 43.75 8.07 o 12 4 2 7.11 1.24 5.28 o 14 4 2 51.14 10.24 11.48 o -15 5 2 303.59 342.90 20.48 o -13 5 2 12.11 9.93 9.00 o -11 5 2 2693.77 2765.21 114.51 o -9 5 2 1247.78 1122.72 49.65 o -7 5 2 3470.49 3917.71 193.95 o -5 5 2 46.07 28.24 5.90 o -3 5 2 1140.11 1161.81 49.96 o -1 5 2 9959.59 10628.72 191.34 o 1 5 2 6717.10 7123.29 163.91 o 3 5 2 13.49 32.58 5.90 o 5 5 2 8832.67 8559.70 287.04 o 7 5 2 4925.41 4606.30 157.64 o 9 5 2 3260.43 3099.10 122.57 o 11 5 2 33.81 28.24 6.83 o 13 5 2 1941.06 1917.43 91.23 o 15 5 2 529.74 644.52 27.62 o -16 6 2 128.11 153.30 15.21 o -14 6 2 908.07 800.30 28.55 o -12 6 2 118.47 121.02 14.27 o -10 6 2 229.68 256.63 18.31 o -8 6 2 678.41 671.52 31.65 o -6 6 2 944.89 966.32 43.44 o -4 6 2 42.51 37.24 6.52 o -2 6 2 350.59 328.31 15.21 o 0 6 2 99.88 135.14 6.47 o 2 6 2 1045.55 1185.71 53.06 o 4 6 2 2989.97 3134.48 121.33 o 6 6 2 225.83 259.42 14.27 o 8 6 2 2.99 0.93 5.59 o 10 6 2 195.34 189.91 13.03 o 12 6 2 144.03 98.37 14.58 o 14 6 2 130.40 122.88 16.45 o -15 7 2 366.67 410.23 24.20 o -13 7 2 992.01 968.18 39.72 o -11 7 2 1252.80 1254.29 50.58 o -9 7 2 1417.61 1511.23 67.03 o -7 7 2 1234.77 1206.50 51.82 o -5 7 2 5234.62 5273.78 250.11 o -3 7 2 1463.91 1290.28 52.75 o -1 7 2 925.34 912.80 32.52 o 1 7 2 1410.56 1324.04 95.42 o 3 7 2 971.39 855.85 39.72 o 5 7 2 6464.71 5907.44 277.42 o 7 7 2 1502.73 1429.00 67.96 o 9 7 2 326.44 375.17 17.69 o 11 7 2 752.66 825.43 30.10 o 13 7 2 251.29 250.42 18.31 o -14 8 2 222.37 189.91 18.00 o -12 8 2 991.92 971.59 55.24 o -10 8 2 126.72 110.78 12.72 o -8 8 2 1305.77 1320.39 63.30 o -6 8 2 1847.77 1812.23 69.20 o -4 8 2 875.52 862.67 35.38 o -2 8 2 2082.67 2009.28 87.20 o 0 8 2 191.77 187.30 9.00 o 2 8 2 16.25 23.58 7.76 o 4 8 2 752.92 745.37 40.65 o 6 8 2 114.08 120.71 11.17 o 8 8 2 839.01 898.36 44.06 o 10 8 2 159.02 144.30 12.41 o 12 8 2 92.25 89.37 12.41 o -13 9 2 117.33 120.40 14.58 o -11 9 2 345.86 377.03 21.41 o -9 9 2 268.60 250.11 17.07 o -7 9 2 342.30 366.17 20.17 o -5 9 2 183.64 166.33 13.03 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