#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202196.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_2202196_Fobs loop_ _publ_author_name 'Li, Qing-Xiang' 'Li, Yi-Zhi' 'Luo, Qin-Hui' _publ_section_title ; [1-(Benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane]chlorocopper(II) perchlorate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m23 _journal_page_last m25 _journal_volume 59 _journal_year 2003 _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 90.00 _cell_angle_beta 99.56 _cell_angle_gamma 90.00 _cell_length_a 10.336 _cell_length_b 13.428 _cell_length_c 13.051 _exptl_crystal_F_000 940.00 _reflns_d_resolution_high 0.8246 _[local]_cod_data_source_file wn6129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WN6192 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.05 _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 43346.41 45262.34 246.73 o 4 0 0 8805.15 8630.92 109.22 o 6 0 0 434.70 450.11 45.15 o 8 0 0 256.43 293.81 44.23 o 10 0 0 372.21 374.94 56.38 o 12 0 0 576.14 623.60 83.42 o 1 1 0 633.03 570.71 11.17 o 2 1 0 6550.01 7060.24 50.53 o 3 1 0 12511.80 13195.65 132.68 o 4 1 0 413.52 383.72 16.82 o 5 1 0 4632.14 4704.10 62.81 o 6 1 0 1398.97 1356.53 53.04 o 7 1 0 1680.80 1619.24 63.03 o 8 1 0 241.25 223.81 28.31 o 9 1 0 30.52 32.46 17.89 o 10 1 0 672.49 648.97 50.98 o 11 1 0 10.28 28.65 22.37 o 12 1 0 108.85 131.63 37.17 o 0 2 0 2255.68 1827.71 42.86 o 1 2 0 23548.44 25108.92 171.66 o 2 2 0 108.60 106.57 5.81 o 3 2 0 7956.15 7993.55 101.78 o 4 2 0 1898.93 2031.30 36.23 o 5 2 0 10441.11 11045.15 110.38 o 6 2 0 1630.80 1605.20 57.10 o 7 2 0 590.92 498.51 37.47 o 8 2 0 14.72 -2.10 15.79 o 9 2 0 18.39 10.92 17.41 o 10 2 0 42.17 48.98 21.70 o 11 2 0 178.52 205.76 35.81 o 12 2 0 67.90 80.21 47.67 o 1 3 0 1208.71 1190.50 28.44 o 2 3 0 452.42 436.43 9.86 o 3 3 0 628.20 606.82 15.59 o 4 3 0 170.06 151.74 10.34 o 5 3 0 4781.25 5073.57 71.95 o 6 3 0 8.25 5.10 13.53 o 7 3 0 849.73 909.58 90.53 o 8 3 0 756.39 744.70 47.27 o 9 3 0 195.75 210.25 29.65 o 10 3 0 532.84 447.59 65.09 o 11 3 0 529.83 490.22 73.34 o 12 3 0 15.55 56.43 31.84 o 0 4 0 3282.64 2908.51 72.06 o 1 4 0 1568.15 1510.57 26.10 o 2 4 0 2110.79 1823.90 30.93 o 3 4 0 693.66 696.71 17.74 o 4 4 0 271.54 201.81 11.49 o 5 4 0 1015.62 1130.95 32.16 o 6 4 0 2598.25 2518.45 58.85 o 7 4 0 112.86 127.87 17.62 o 8 4 0 318.77 331.32 27.48 o 9 4 0 370.32 358.98 39.78 o 10 4 0 7.34 7.98 19.19 o 11 4 0 8.27 9.12 23.23 o 1 5 0 390.64 369.80 60.56 o 2 5 0 2756.65 2747.60 44.33 o 3 5 0 0.73 7.53 5.16 o 4 5 0 7294.77 7676.57 106.12 o 5 5 0 140.46 162.78 14.29 o 6 5 0 1201.23 1161.57 40.43 o 7 5 0 659.73 593.88 43.82 o 8 5 0 1891.16 1792.79 108.75 o 9 5 0 1281.07 1209.52 69.18 o 10 5 0 69.01 93.73 27.34 o 11 5 0 74.02 51.01 28.93 o 0 6 0 841.17 757.27 23.46 o 1 6 0 16588.56 16065.75 322.03 o 2 6 0 655.71 550.04 42.24 o 3 6 0 6460.60 6321.17 71.48 o 4 6 0 147.17 147.48 17.22 o 5 6 0 2067.61 2027.58 57.59 o 6 6 0 296.33 294.75 25.21 o 7 6 0 60.95 74.22 21.33 o 8 6 0 33.33 13.27 17.02 o 9 6 0 380.65 390.54 42.38 o 10 6 0 66.33 45.75 25.85 o 11 6 0 310.44 373.03 49.41 o 1 7 0 288.25 244.20 41.35 o 2 7 0 4200.33 3725.08 307.28 o 3 7 0 7694.51 7810.16 84.52 o 4 7 0 4763.87 4975.24 85.57 o 5 7 0 3108.80 3136.58 73.87 o 6 7 0 191.31 182.18 21.70 o 7 7 0 1151.71 1215.22 64.26 o 8 7 0 14.02 4.62 27.96 o 9 7 0 12.42 16.80 25.44 o 10 7 0 2.81 7.00 21.99 o 11 7 0 63.93 87.21 32.68 o 0 8 0 17970.52 18419.28 483.39 o 1 8 0 550.88 478.30 59.40 o 2 8 0 10362.88 10498.02 220.14 o 3 8 0 357.95 328.05 19.55 o 4 8 0 4161.36 4071.60 130.37 o 5 8 0 374.72 366.21 27.78 o 6 8 0 648.54 622.22 37.64 o 7 8 0 829.36 775.36 43.92 o 8 8 0 363.32 395.57 42.32 o 9 8 0 342.19 351.69 52.94 o 10 8 0 129.62 169.04 35.70 o 1 9 0 36.47 36.00 8.53 o 2 9 0 10.00 17.41 9.52 o 3 9 0 142.55 117.08 16.83 o 4 9 0 345.81 331.13 26.33 o 5 9 0 1317.03 1298.53 51.71 o 6 9 0 768.46 787.17 43.07 o 7 9 0 0.38 0.52 13.99 o 8 9 0 777.91 808.24 59.07 o 9 9 0 35.24 44.97 25.55 o 10 9 0 223.71 247.13 41.94 o 0 10 0 1186.20 1124.18 60.50 o 1 10 0 4292.51 4056.73 126.69 o 2 10 0 1642.71 1610.07 39.22 o 3 10 0 2989.14 2985.30 164.43 o 4 10 0 2548.37 2348.60 68.00 o 5 10 0 921.71 931.27 46.00 o 6 10 0 2.82 5.30 14.19 o 7 10 0 232.51 215.45 27.81 o 8 10 0 57.15 67.68 21.24 o 9 10 0 219.26 223.67 39.45 o 1 11 0 34.33 34.91 11.50 o 2 11 0 105.65 115.27 15.47 o 3 11 0 704.76 628.98 46.82 o 4 11 0 164.67 186.49 24.24 o 5 11 0 606.96 599.19 38.63 o 6 11 0 59.96 55.97 18.74 o 7 11 0 334.13 373.96 35.50 o 8 11 0 305.59 288.34 33.94 o 9 11 0 272.77 344.62 47.37 o 0 12 0 980.78 1036.99 82.50 o 1 12 0 2589.41 2581.40 81.93 o 2 12 0 1372.43 1368.93 55.87 o 3 12 0 1581.25 1515.38 59.99 o 4 12 0 953.52 994.79 79.41 o 5 12 0 7.92 5.41 17.93 o 6 12 0 691.10 683.78 45.14 o 7 12 0 98.24 87.31 23.25 o 8 12 0 195.93 204.14 31.81 o 1 13 0 2.38 10.33 13.46 o 2 13 0 1247.12 1198.87 56.03 o 3 13 0 61.06 67.47 19.37 o 4 13 0 2015.10 1968.51 73.36 o 5 13 0 324.62 303.37 39.91 o 6 13 0 221.34 241.57 39.29 o 7 13 0 1.60 -7.00 23.82 o 0 14 0 381.25 390.75 61.42 o 1 14 0 1911.63 2044.80 73.11 o 2 14 0 411.87 440.08 36.64 o 3 14 0 1023.45 1083.37 56.14 o 4 14 0 379.56 391.41 36.67 o 5 14 0 51.88 72.49 22.48 o 6 14 0 16.10 18.80 20.31 o 1 15 0 175.48 174.43 26.59 o 2 15 0 168.73 198.70 28.42 o 3 15 0 6.64 23.68 18.97 o 4 15 0 112.98 114.77 26.45 o 0 16 0 1088.12 1041.16 103.36 o 1 16 0 110.73 140.77 35.08 o 2 16 0 375.38 426.12 40.93 o -11 0 1 1330.45 1395.02 109.32 o -9 0 1 308.42 262.64 44.69 o -7 0 1 327.61 310.28 30.47 o -5 0 1 1948.86 1926.84 56.72 o -3 0 1 21.55 27.04 12.83 o -1 0 1 1943.92 2498.52 46.75 o 1 0 1 17002.35 18323.85 169.13 o 3 0 1 7205.42 7387.84 127.88 o 5 0 1 57.39 38.27 18.56 o 7 0 1 0.56 12.15 22.46 o 9 0 1 257.30 258.97 48.59 o 11 0 1 291.26 294.73 58.90 o -12 1 1 581.24 517.04 53.83 o -11 1 1 259.71 272.93 38.46 o -10 1 1 734.41 787.38 73.45 o -9 1 1 1.99 -4.07 14.90 o -8 1 1 2800.53 2662.32 60.94 o -7 1 1 17.80 10.03 10.26 o -6 1 1 786.63 713.12 27.74 o -5 1 1 7688.78 8233.69 83.78 o -4 1 1 705.90 786.63 32.38 o -3 1 1 39.43 37.44 9.52 o -2 1 1 8118.33 8967.58 155.27 o -1 1 1 5483.37 3593.17 1866.85 o 0 1 1 7986.77 8274.65 135.39 o 1 1 1 8327.13 8452.48 65.49 o 2 1 1 5887.01 6279.97 70.16 o 3 1 1 292.55 248.70 17.70 o 4 1 1 5440.50 5322.98 104.51 o 5 1 1 8814.23 9032.93 126.56 o 6 1 1 1924.24 1937.23 63.80 o 7 1 1 3056.25 2830.83 83.79 o 8 1 1 412.64 426.41 37.51 o 9 1 1 3248.39 3025.94 100.20 o 10 1 1 902.52 844.09 63.48 o 11 1 1 525.95 471.59 48.68 o 12 1 1 189.15 228.63 41.24 o -12 2 1 687.77 680.89 88.01 o -11 2 1 51.05 70.23 25.49 o -10 2 1 1135.94 1123.16 64.95 o -9 2 1 1331.40 1226.24 63.23 o -8 2 1 297.25 315.76 26.64 o -7 2 1 819.51 727.20 30.54 o -6 2 1 949.55 853.26 30.00 o -5 2 1 27.01 23.85 7.23 o -4 2 1 4680.36 3555.33 1202.38 o -3 2 1 3865.47 4480.77 96.87 o -2 2 1 374.90 331.19 11.53 o -1 2 1 4620.03 4734.18 73.89 o 0 2 1 10530.30 11221.87 320.66 o 1 2 1 769.51 810.23 16.37 o 2 2 1 1945.25 2001.91 41.51 o 3 2 1 17805.39 19547.77 337.00 o 4 2 1 2412.82 2331.37 55.92 o 5 2 1 5873.51 6481.04 192.17 o 6 2 1 523.16 563.43 35.56 o 7 2 1 1455.05 1450.66 60.16 o 8 2 1 4.76 8.90 16.86 o 9 2 1 994.75 1003.76 58.86 o 10 2 1 796.57 819.44 58.13 o 11 2 1 187.52 186.32 53.86 o 12 2 1 455.77 484.03 79.75 o -12 3 1 15.03 10.08 36.90 o -11 3 1 231.41 170.74 49.50 o -10 3 1 55.91 71.91 24.24 o -9 3 1 516.23 487.28 41.50 o -8 3 1 442.60 478.31 31.42 o -7 3 1 1450.88 1443.05 41.87 o -6 3 1 3633.33 3605.65 59.83 o -5 3 1 4389.22 4493.69 68.84 o -4 3 1 3730.33 3656.14 49.02 o -3 3 1 1574.38 1580.03 48.91 o -2 3 1 771.54 792.88 23.16 o -1 3 1 3345.73 3553.66 58.49 o 0 3 1 347.74 329.37 9.31 o 1 3 1 12910.03 14037.53 93.45 o 2 3 1 3380.24 3704.95 49.49 o 3 3 1 4565.24 4767.78 52.29 o 4 3 1 7078.37 7197.08 100.22 o 5 3 1 2317.03 2211.36 51.16 o 6 3 1 11102.46 11340.60 308.71 o 7 3 1 4667.48 4531.19 126.85 o 8 3 1 6323.50 6174.36 158.59 o 9 3 1 629.46 626.86 52.02 o 10 3 1 814.77 904.57 90.98 o 11 3 1 552.43 508.45 66.69 o -12 4 1 71.17 53.15 30.90 o -11 4 1 1314.43 1303.44 80.14 o -10 4 1 114.99 100.52 27.29 o -9 4 1 1897.45 1939.31 84.35 o -8 4 1 147.70 129.82 19.75 o -7 4 1 2453.61 2332.02 67.12 o -6 4 1 0.26 7.00 7.96 o -5 4 1 928.04 961.51 23.76 o -4 4 1 26.24 19.12 6.49 o -3 4 1 1840.01 2035.82 53.13 o -2 4 1 598.45 618.13 15.66 o -1 4 1 2629.16 2917.46 32.53 o 0 4 1 6091.84 6599.17 100.58 o 1 4 1 31084.76 31175.30 347.87 o 2 4 1 153.80 94.82 37.56 o 3 4 1 3969.69 3974.39 53.91 o 4 4 1 402.27 400.58 18.20 o 5 4 1 1364.70 1294.16 49.59 o 6 4 1 309.86 314.37 23.51 o 7 4 1 410.32 469.53 36.02 o 8 4 1 1.61 3.09 14.83 o 9 4 1 1035.25 992.31 63.34 o 10 4 1 99.32 89.32 28.44 o 11 4 1 979.87 928.25 71.05 o -11 5 1 690.44 688.79 61.50 o -10 5 1 67.74 75.86 26.20 o -9 5 1 1259.67 1253.40 69.52 o -8 5 1 753.72 688.14 49.56 o -7 5 1 591.02 544.55 41.63 o -6 5 1 2293.53 2179.66 115.51 o -5 5 1 322.64 300.84 14.28 o -4 5 1 1297.64 1266.19 27.59 o -3 5 1 805.83 795.61 19.99 o -2 5 1 928.66 962.60 18.65 o -1 5 1 1974.06 2078.65 31.77 o 0 5 1 9.27 8.53 4.00 o 1 5 1 10912.88 9740.61 1147.65 o 2 5 1 163.70 91.41 35.54 o 3 5 1 3763.65 3562.32 38.13 o 4 5 1 617.31 591.16 21.11 o 5 5 1 5563.56 5692.37 91.63 o 6 5 1 2460.15 2227.48 77.62 o 7 5 1 1114.45 1079.50 58.66 o 8 5 1 3698.83 3674.89 113.76 o 9 5 1 627.51 655.59 52.81 o 10 5 1 783.58 735.49 60.84 o 11 5 1 470.16 443.87 53.14 o -11 6 1 212.05 192.22 38.27 o -10 6 1 537.16 538.78 51.53 o -9 6 1 1.93 -2.57 17.18 o -8 6 1 583.08 561.57 45.92 o -7 6 1 96.33 115.56 19.37 o -6 6 1 46.15 33.70 13.59 o -5 6 1 1289.24 1334.47 46.14 o -4 6 1 8.44 7.52 6.40 o -3 6 1 3.00 9.52 4.85 o -2 6 1 2150.09 1834.66 272.68 o -1 6 1 134.33 147.12 8.30 o 0 6 1 3514.63 3347.77 82.34 o 1 6 1 135.25 161.63 12.28 o 2 6 1 2053.53 1381.30 439.42 o 3 6 1 136.44 137.83 13.05 o 4 6 1 574.30 594.88 30.35 o 5 6 1 179.04 171.88 20.18 o 6 6 1 408.13 390.83 35.80 o 7 6 1 1148.13 1089.75 67.38 o 8 6 1 1195.59 1206.01 67.85 o 9 6 1 11.26 5.55 19.10 o 10 6 1 372.20 350.05 44.92 o 11 6 1 81.13 70.88 33.10 o -11 7 1 347.77 345.97 47.62 o -10 7 1 453.42 473.53 49.65 o -9 7 1 264.33 280.22 37.36 o -8 7 1 1074.92 1051.92 62.93 o -7 7 1 34.46 34.25 15.51 o -6 7 1 1583.54 1481.35 53.66 o -5 7 1 5.44 14.71 11.84 o -4 7 1 145.05 141.36 13.61 o -3 7 1 989.91 979.32 28.65 o -2 7 1 732.99 733.35 22.34 o -1 7 1 304.75 297.85 11.91 o 0 7 1 2237.10 2129.88 43.05 o 1 7 1 1730.31 1718.76 45.13 o 2 7 1 4711.72 2922.42 893.23 o 3 7 1 3461.19 3366.80 56.93 o 4 7 1 6423.53 6532.76 83.91 o 5 7 1 3594.98 3471.94 163.38 o 6 7 1 2925.75 2979.73 77.66 o 7 7 1 73.59 91.43 23.35 o 8 7 1 1358.68 1360.74 73.38 o 9 7 1 194.43 194.52 33.63 o 10 7 1 356.28 398.87 49.96 o -10 8 1 82.09 80.31 31.51 o -9 8 1 49.27 58.83 24.55 o -8 8 1 1642.38 1606.31 78.75 o -7 8 1 11.35 6.08 12.96 o -6 8 1 752.48 734.81 40.06 o -5 8 1 512.81 481.71 32.85 o -4 8 1 194.73 206.72 20.94 o -3 8 1 604.64 564.19 23.74 o -2 8 1 33.68 29.64 8.01 o -1 8 1 617.20 579.02 17.08 o 0 8 1 176.40 164.88 10.33 o 1 8 1 1873.22 1727.86 41.55 o 2 8 1 19.67 13.73 7.34 o 3 8 1 1449.02 1398.08 38.94 o 4 8 1 2038.22 1960.88 85.48 o 5 8 1 402.68 418.36 30.55 o 6 8 1 147.47 174.16 22.88 o 7 8 1 68.45 86.20 23.69 o 8 8 1 211.75 188.83 32.40 o 9 8 1 0.96 -0.62 20.20 o 10 8 1 45.95 34.78 26.85 o -10 9 1 2.60 14.76 25.80 o -9 9 1 399.50 391.81 45.79 o -8 9 1 13.94 20.23 17.63 o -7 9 1 504.21 492.76 36.60 o -6 9 1 57.57 53.82 16.55 o -5 9 1 1767.72 1768.22 59.36 o -4 9 1 390.14 401.41 28.57 o -3 9 1 1669.04 1637.37 65.46 o -2 9 1 12.13 17.94 8.21 o -1 9 1 847.37 827.21 25.75 o 0 9 1 895.97 883.93 31.65 o 1 9 1 34.21 34.40 10.33 o 2 9 1 868.49 881.91 37.41 o 3 9 1 2837.70 2884.46 58.17 o 4 9 1 371.31 366.62 23.22 o 5 9 1 4743.75 4746.35 98.91 o 6 9 1 49.38 40.60 16.20 o 7 9 1 1870.36 1964.94 71.30 o 8 9 1 82.50 102.67 27.35 o 9 9 1 1990.80 2031.57 98.99 o 10 9 1 28.98 6.29 25.03 o -9 10 1 139.58 135.52 32.53 o -8 10 1 978.08 1102.05 57.43 o -7 10 1 879.13 894.87 49.50 o -6 10 1 4.14 1.36 13.78 o -5 10 1 8.38 7.53 14.03 o -4 10 1 55.25 51.32 15.79 o -3 10 1 312.56 286.81 21.50 o -2 10 1 591.14 577.41 27.79 o -1 10 1 46.56 37.44 11.06 o 0 10 1 124.67 122.37 14.85 o 1 10 1 96.75 81.00 13.51 o 2 10 1 2197.23 2131.49 102.34 o 3 10 1 813.86 600.04 167.10 o 4 10 1 3485.71 3479.66 156.87 o 5 10 1 377.91 362.05 30.37 o 6 10 1 1324.45 1291.51 57.02 o 7 10 1 33.75 33.50 17.64 o 8 10 1 94.39 92.96 28.44 o 9 10 1 4.35 -3.24 23.11 o -9 11 1 3.96 2.15 24.74 o -8 11 1 434.00 450.87 40.30 o -7 11 1 501.64 529.81 40.90 o -6 11 1 26.79 44.48 17.55 o -5 11 1 535.06 534.43 36.96 o -4 11 1 699.45 572.90 119.46 o -3 11 1 61.67 68.10 16.13 o -2 11 1 750.78 743.54 39.95 o -1 11 1 384.18 351.32 23.32 o 0 11 1 1098.63 1077.58 39.79 o 1 11 1 164.58 159.01 17.12 o 2 11 1 341.05 244.13 46.23 o 3 11 1 1.39 11.14 12.77 o 4 11 1 1530.42 1580.18 58.91 o 5 11 1 362.93 373.15 31.85 o 6 11 1 1325.34 1359.31 60.29 o 7 11 1 642.66 713.39 46.91 o 8 11 1 2005.68 2186.10 103.93 o -8 12 1 4.49 17.67 21.57 o -7 12 1 33.93 59.72 21.04 o -6 12 1 35.55 33.57 18.66 o -5 12 1 229.02 264.43 29.02 o -4 12 1 28.21 41.49 17.24 o -3 12 1 204.84 218.55 25.41 o -2 12 1 1277.53 1167.15 51.92 o -1 12 1 167.62 189.34 22.96 o 0 12 1 711.56 714.23 34.10 o 1 12 1 936.29 922.83 43.69 o 2 12 1 3.32 10.96 11.19 o 3 12 1 157.67 134.33 26.88 o 4 12 1 83.53 90.06 24.71 o 5 12 1 0.14 -1.48 13.81 o 6 12 1 76.89 91.31 21.48 o 7 12 1 6.88 42.64 20.25 o 8 12 1 9.89 13.22 20.92 o -7 13 1 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