#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014544.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_2014544_Fobs loop_ _publ_author_name 'Herres, Sonja' 'Fl\"orke, Ulrich' 'Henkel, Gerald' _publ_section_title ; The first di-\m-hydroxo-bridged binuclear copper complex containing a bis-guanidine ligand ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m659 _journal_page_last m660 _journal_volume 60 _journal_year 2004 _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 93.156 _cell_angle_gamma 90.000 _cell_length_a 12.3581 _cell_length_b 16.7472 _cell_length_c 14.7430 _exptl_crystal_F_000 1380.00 _reflns_d_resolution_high 0.7599 _[local]_cod_data_source_file sk1771Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (C50 H94 Cu2 N12 O2)(P F6)2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.85 _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 9622.39 12360.44 84.50 o 4 0 0 14964.62 16055.31 159.86 o 6 0 0 1652.25 1634.85 30.54 o 8 0 0 222.93 364.03 37.65 o 10 0 0 14.42 -24.58 24.58 o 12 0 0 972.71 1014.70 57.91 o 14 0 0 142.45 200.88 65.25 o 16 0 0 251.64 459.71 84.98 o 1 1 0 32049.93 33645.27 134.00 o 2 1 0 26608.38 30735.93 138.99 o 3 1 0 39001.92 40821.79 534.95 o 4 1 0 120.96 89.04 7.02 o 5 1 0 7488.60 7509.72 80.16 o 6 1 0 5137.83 5346.95 65.40 o 7 1 0 2031.01 1785.71 27.44 o 8 1 0 116.60 126.01 12.65 o 9 1 0 1155.24 1070.57 32.50 o 10 1 0 1301.62 1361.20 41.11 o 11 1 0 1595.92 1472.85 100.01 o 12 1 0 3.45 -15.70 21.07 o 13 1 0 707.87 830.01 58.82 o 14 1 0 7.52 5.74 39.72 o 15 1 0 263.84 330.69 52.45 o 16 1 0 52.52 51.54 47.18 o 0 2 0 3634.76 4508.17 94.82 o 1 2 0 12069.51 12454.58 51.73 o 2 2 0 18453.56 20477.94 159.00 o 3 2 0 11677.07 12680.10 66.23 o 4 2 0 4082.82 3926.76 37.13 o 5 2 0 1273.77 1226.97 24.97 o 6 2 0 839.01 853.91 42.16 o 7 2 0 2547.07 2399.63 31.86 o 8 2 0 20.80 25.87 25.02 o 9 2 0 2449.68 2343.07 52.75 o 10 2 0 800.76 650.63 28.52 o 11 2 0 87.47 68.49 21.58 o 12 2 0 396.39 366.17 35.03 o 13 2 0 37.42 1.48 22.07 o 14 2 0 587.98 674.97 45.02 o 15 2 0 52.87 70.49 45.48 o 16 2 0 135.86 171.96 52.03 o 1 3 0 7075.47 7555.19 184.80 o 2 3 0 17438.42 20577.76 166.70 o 3 3 0 120.68 217.91 8.53 o 4 3 0 205.30 248.99 10.41 o 5 3 0 5204.64 5208.77 45.52 o 6 3 0 4031.64 4308.45 55.99 o 7 3 0 11.05 7.73 8.97 o 8 3 0 7969.95 8540.42 211.22 o 9 3 0 196.59 123.75 17.31 o 10 3 0 31.18 -14.09 16.10 o 11 3 0 72.89 52.44 20.99 o 12 3 0 184.31 145.09 25.18 o 13 3 0 464.67 380.83 31.13 o 14 3 0 126.74 111.38 32.54 o 15 3 0 228.38 209.65 50.85 o 16 3 0 20.81 -31.38 66.49 o 0 4 0 39155.64 44383.93 956.34 o 1 4 0 539.99 521.79 10.44 o 2 4 0 811.18 655.66 12.49 o 3 4 0 2708.42 2775.95 49.82 o 4 4 0 1.65 76.71 11.69 o 5 4 0 3944.46 4034.40 88.85 o 6 4 0 74.01 55.08 9.37 o 7 4 0 3124.34 2642.61 42.17 o 8 4 0 328.97 225.17 19.13 o 9 4 0 2893.65 2963.79 62.85 o 10 4 0 1058.08 1070.30 39.90 o 11 4 0 515.75 469.84 39.20 o 12 4 0 205.86 215.48 26.93 o 13 4 0 307.54 338.55 30.16 o 14 4 0 321.82 262.44 37.14 o 15 4 0 0.00 -42.74 42.74 o 1 5 0 886.18 1137.94 17.75 o 2 5 0 405.78 446.73 14.66 o 3 5 0 100.96 38.20 5.82 o 4 5 0 9676.72 9725.27 116.92 o 5 5 0 656.12 658.31 17.68 o 6 5 0 48.02 12.16 9.01 o 7 5 0 1508.35 1572.04 56.86 o 8 5 0 3300.79 3545.24 71.55 o 9 5 0 29.67 46.13 17.36 o 10 5 0 1696.93 1671.17 67.61 o 11 5 0 75.16 8.50 18.42 o 12 5 0 442.97 470.23 32.45 o 13 5 0 0.15 -27.78 27.78 o 14 5 0 65.70 76.39 31.90 o 15 5 0 4.90 -38.92 42.08 o 0 6 0 1772.06 1853.56 26.82 o 1 6 0 710.19 644.02 13.85 o 2 6 0 1691.43 1823.60 19.76 o 3 6 0 23.50 34.41 6.85 o 4 6 0 34.25 100.21 9.54 o 5 6 0 823.19 834.65 20.29 o 6 6 0 2343.40 2247.91 33.25 o 7 6 0 10840.66 10682.59 112.33 o 8 6 0 362.33 310.39 24.33 o 9 6 0 2310.48 2093.95 60.17 o 10 6 0 34.65 15.59 19.45 o 11 6 0 186.30 218.29 23.44 o 12 6 0 36.80 18.64 23.00 o 13 6 0 2.20 -2.07 28.45 o 14 6 0 95.06 116.01 33.43 o 15 6 0 15.97 7.74 49.48 o 1 7 0 4871.44 4458.92 41.67 o 2 7 0 5810.21 6558.66 104.85 o 3 7 0 651.65 828.29 24.53 o 4 7 0 5161.36 4444.04 43.42 o 5 7 0 2037.02 1885.61 43.14 o 6 7 0 4837.04 4812.84 74.09 o 7 7 0 72.01 62.61 15.09 o 8 7 0 123.04 91.44 16.26 o 9 7 0 25.81 -12.63 17.25 o 10 7 0 926.13 1144.49 67.33 o 11 7 0 55.61 12.03 20.39 o 12 7 0 151.27 139.42 26.48 o 13 7 0 132.21 180.85 34.69 o 14 7 0 2.60 -22.33 30.01 o 15 7 0 24.52 16.11 43.90 o 0 8 0 9034.77 9805.22 70.63 o 1 8 0 1747.69 1772.67 32.88 o 2 8 0 3211.86 2630.60 47.43 o 3 8 0 963.46 967.15 19.08 o 4 8 0 5917.58 5831.67 51.51 o 5 8 0 2151.01 2100.26 30.76 o 6 8 0 3.71 -11.32 11.48 o 7 8 0 1212.38 1078.61 31.97 o 8 8 0 0.45 -14.29 14.29 o 9 8 0 159.07 139.25 21.20 o 10 8 0 122.65 135.38 21.90 o 11 8 0 104.82 124.12 22.74 o 12 8 0 167.21 281.70 26.97 o 13 8 0 9.01 31.00 30.66 o 14 8 0 16.30 8.14 30.91 o 15 8 0 63.36 21.97 45.92 o 1 9 0 10157.24 9816.33 113.46 o 2 9 0 1099.43 848.24 20.86 o 3 9 0 254.28 375.05 15.99 o 4 9 0 1915.60 2249.00 28.39 o 5 9 0 4774.96 3981.36 74.03 o 6 9 0 1340.41 1165.46 30.87 o 7 9 0 3.49 -13.83 13.83 o 8 9 0 428.51 452.39 24.14 o 9 9 0 28.11 28.04 18.65 o 10 9 0 98.44 60.00 21.18 o 11 9 0 78.75 80.67 23.03 o 12 9 0 1.00 4.67 21.89 o 13 9 0 66.39 79.09 32.25 o 14 9 0 7.01 37.10 33.23 o 0 10 0 819.02 807.91 28.26 o 1 10 0 256.33 180.50 12.26 o 2 10 0 7919.98 7978.61 68.43 o 3 10 0 505.21 427.88 16.71 o 4 10 0 1896.33 1992.05 37.67 o 5 10 0 1455.60 1480.40 29.31 o 6 10 0 5.52 -6.46 15.41 o 7 10 0 208.03 234.13 22.55 o 8 10 0 1013.95 931.06 32.16 o 9 10 0 14.62 1.06 19.19 o 10 10 0 84.66 90.35 22.10 o 11 10 0 31.26 20.56 22.10 o 12 10 0 8.25 28.98 26.31 o 13 10 0 14.74 -25.26 30.44 o 14 10 0 283.75 316.46 50.60 o 1 11 0 1537.63 1588.16 30.14 o 2 11 0 326.36 266.05 16.29 o 3 11 0 2931.96 2406.25 73.49 o 4 11 0 713.07 534.88 22.25 o 5 11 0 1225.96 1343.33 29.86 o 6 11 0 130.75 51.01 17.60 o 7 11 0 184.79 115.26 19.75 o 8 11 0 186.73 132.73 21.18 o 9 11 0 276.40 206.11 24.68 o 10 11 0 124.32 119.39 23.79 o 11 11 0 164.22 186.23 26.49 o 12 11 0 0.27 3.30 26.42 o 13 11 0 96.09 91.89 30.83 o 14 11 0 57.55 72.18 44.83 o 0 12 0 6355.24 6189.30 83.19 o 1 12 0 67.36 22.58 15.37 o 2 12 0 549.47 570.08 27.05 o 3 12 0 827.96 831.80 29.25 o 4 12 0 19.98 -13.40 14.02 o 5 12 0 81.47 131.23 16.83 o 6 12 0 104.40 94.26 18.99 o 7 12 0 24.49 -18.00 18.00 o 8 12 0 32.16 8.97 19.26 o 9 12 0 3.58 -21.44 21.44 o 10 12 0 365.49 401.82 30.65 o 11 12 0 7.03 -9.82 24.86 o 12 12 0 202.16 183.20 36.86 o 13 12 0 141.47 169.04 46.24 o 1 13 0 56.61 35.97 16.91 o 2 13 0 187.05 123.07 20.85 o 3 13 0 953.54 970.14 28.84 o 4 13 0 92.87 45.88 15.57 o 5 13 0 24.34 1.44 14.95 o 6 13 0 122.21 93.29 20.21 o 7 13 0 33.66 19.44 19.57 o 8 13 0 150.90 124.11 22.74 o 9 13 0 174.18 179.33 26.76 o 10 13 0 159.77 153.75 27.40 o 11 13 0 415.45 446.28 34.92 o 12 13 0 69.32 114.57 38.99 o 13 13 0 296.78 340.76 45.47 o 0 14 0 871.96 947.40 44.77 o 1 14 0 8.79 -13.99 16.75 o 2 14 0 72.20 62.19 18.36 o 3 14 0 208.62 183.95 18.76 o 4 14 0 30.41 -15.75 15.75 o 5 14 0 168.83 189.78 20.17 o 6 14 0 7.57 12.44 20.36 o 7 14 0 750.83 696.49 38.49 o 8 14 0 14.25 -5.18 21.26 o 9 14 0 544.88 572.37 35.28 o 10 14 0 15.13 -22.39 24.92 o 11 14 0 257.85 314.07 43.93 o 12 14 0 27.76 26.95 37.74 o 1 15 0 78.76 49.24 19.46 o 2 15 0 156.46 166.28 23.50 o 3 15 0 19.79 -2.66 16.91 o 4 15 0 4.15 -16.60 16.60 o 5 15 0 57.86 19.54 21.27 o 6 15 0 902.37 901.69 49.71 o 7 15 0 82.59 84.92 23.51 o 8 15 0 842.00 1083.21 40.71 o 9 15 0 107.33 81.07 27.67 o 10 15 0 63.85 51.08 26.85 o 11 15 0 1.50 -23.26 36.05 o 0 16 0 75.93 48.00 28.66 o 1 16 0 1.59 -19.15 19.15 o 2 16 0 7.03 -18.64 18.64 o 3 16 0 41.88 -7.21 17.96 o 4 16 0 62.11 32.69 19.02 o 5 16 0 963.99 1075.30 38.41 o 6 16 0 120.38 159.84 25.03 o 7 16 0 370.53 399.61 29.82 o 8 16 0 3.47 -15.27 23.53 o 9 16 0 76.58 69.51 27.57 o 10 16 0 4.98 -27.37 29.62 o 11 16 0 106.82 142.75 41.96 o 1 17 0 10.88 -13.18 21.73 o 2 17 0 505.02 551.04 27.53 o 3 17 0 0.84 -18.39 18.39 o 4 17 0 473.00 527.90 27.55 o 5 17 0 80.89 144.02 24.79 o 6 17 0 313.43 350.49 29.22 o 7 17 0 9.70 -5.59 23.18 o 8 17 0 74.98 66.68 25.89 o 9 17 0 6.41 2.65 29.87 o 10 17 0 11.05 2.36 30.49 o 0 18 0 658.71 726.04 60.70 o 1 18 0 83.84 17.33 23.22 o 2 18 0 148.84 118.17 22.70 o 3 18 0 113.71 98.92 22.36 o 4 18 0 22.16 7.04 22.82 o 5 18 0 339.75 361.73 29.48 o 6 18 0 134.93 143.60 26.50 o 7 18 0 523.01 526.54 33.95 o 8 18 0 42.10 57.99 28.82 o 9 18 0 44.58 33.94 32.46 o 1 19 0 213.10 227.16 30.65 o 2 19 0 66.86 80.63 23.13 o 3 19 0 450.05 551.17 30.25 o 4 19 0 391.07 355.93 30.34 o 5 19 0 33.06 63.59 24.59 o 6 19 0 268.50 321.23 30.28 o 7 19 0 42.69 49.11 28.68 o 8 19 0 74.93 33.95 33.20 o 0 20 0 685.94 980.20 58.74 o 1 20 0 13.95 37.62 25.61 o 2 20 0 432.01 424.58 29.63 o 3 20 0 53.83 66.00 26.08 o 4 20 0 132.62 103.25 27.05 o 5 20 0 61.74 49.83 25.40 o 6 20 0 1.34 -19.30 26.60 o 1 21 0 333.59 351.72 29.06 o 2 21 0 0.08 13.89 23.62 o 3 21 0 106.74 139.08 27.84 o 4 21 0 0.52 -9.68 25.34 o 0 22 0 2.83 -32.86 33.47 o -15 0 1 5.77 -17.25 59.66 o -13 0 1 596.72 699.31 66.96 o -11 0 1 2558.06 2757.88 184.10 o -9 0 1 108.88 42.89 24.19 o -7 0 1 5687.24 5782.42 174.79 o -5 0 1 551.28 674.11 54.01 o -3 0 1 792.28 879.27 19.93 o -1 0 1 49637.75 53466.72 341.99 o 1 0 1 1283.39 1791.03 16.59 o 3 0 1 33504.55 34947.13 342.11 o 5 0 1 17813.24 18866.77 295.38 o 7 0 1 221.52 124.49 14.91 o 9 0 1 114.11 86.19 17.43 o 11 0 1 14.83 26.40 27.87 o 13 0 1 851.43 1041.85 95.55 o 15 0 1 67.98 81.10 62.61 o 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162.54 248.54 50.34 o -14 2 1 3.49 -5.53 24.17 o -13 2 1 371.74 438.23 32.41 o -12 2 1 0.36 -21.36 21.36 o -11 2 1 701.36 683.24 55.19 o -10 2 1 160.93 150.25 23.28 o -9 2 1 1093.77 874.55 32.93 o -8 2 1 69.76 59.54 12.26 o -7 2 1 1414.26 1397.61 26.12 o -6 2 1 111.38 86.57 10.08 o -5 2 1 174.54 317.44 27.75 o -4 2 1 2587.74 2826.11 26.58 o -3 2 1 12098.04 13159.33 125.89 o -2 2 1 2997.49 2353.44 21.99 o -1 2 1 5328.51 5413.60 47.15 o 0 2 1 646.84 1001.14 15.71 o 1 2 1 1111.17 975.99 10.12 o 2 2 1 1113.26 1530.90 37.01 o 3 2 1 10257.85 10576.78 72.05 o 4 2 1 909.55 1009.83 17.67 o 5 2 1 8308.96 8221.77 80.68 o 6 2 1 5937.69 6117.48 74.01 o 7 2 1 529.69 412.62 17.20 o 8 2 1 2440.63 2332.53 33.84 o 9 2 1 88.23 74.60 14.57 o 10 2 1 1305.64 1412.44 67.44 o 11 2 1 2.17 -18.46 18.46 o 12 2 1 9.51 -19.18 19.18 o 13 2 1 230.28 172.83 31.16 o 14 2 1 26.92 18.67 41.14 o 15 2 1 287.32 347.39 54.72 o 16 2 1 0.35 2.39 45.43 o -16 3 1 7.87 -34.44 43.62 o -15 3 1 6.57 16.37 30.05 o -14 3 1 60.18 58.58 25.03 o -13 3 1 104.63 46.00 24.77 o -12 3 1 537.48 503.22 32.69 o -11 3 1 741.39 606.45 34.47 o -10 3 1 1819.84 1691.01 71.02 o -9 3 1 486.26 557.37 27.03 o -8 3 1 99.54 53.73 17.02 o -7 3 1 158.58 87.15 11.89 o -6 3 1 630.50 762.49 21.96 o -5 3 1 17242.03 18157.36 195.37 o -4 3 1 13368.77 14012.25 122.25 o -3 3 1 9490.09 9724.48 60.90 o -2 3 1 54196.33 60451.43 345.80 o -1 3 1 2487.46 2930.21 33.78 o 0 3 1 38.32 32.88 3.72 o 1 3 1 55.57 235.76 8.19 o 2 3 1 3039.19 3194.02 26.56 o 3 3 1 3479.43 2925.62 62.63 o 4 3 1 5325.63 5421.21 80.10 o 5 3 1 6593.04 7215.49 59.40 o 6 3 1 9374.59 10024.33 124.03 o 7 3 1 3825.77 3798.60 67.11 o 8 3 1 1119.60 1036.97 26.58 o 9 3 1 19.01 10.60 13.81 o 10 3 1 311.74 337.65 22.29 o 11 3 1 59.23 68.76 20.73 o 12 3 1 105.70 58.39 21.84 o 13 3 1 127.81 172.26 32.03 o 14 3 1 244.80 228.33 66.42 o 15 3 1 5.47 -22.40 41.90 o 16 3 1 3.58 -11.33 60.67 o -15 4 1 67.57 80.62 32.73 o -14 4 1 1.39 -27.83 27.83 o -13 4 1 396.90 427.04 32.82 o -12 4 1 504.06 551.02 44.45 o -11 4 1 377.05 285.93 27.47 o -10 4 1 584.73 515.26 27.32 o -9 4 1 495.40 424.24 23.65 o -8 4 1 7114.13 7015.84 112.61 o -7 4 1 88.06 22.01 15.29 o -6 4 1 2843.34 2948.62 34.95 o -5 4 1 2012.31 2463.19 44.71 o -4 4 1 19269.87 20836.88 171.27 o -3 4 1 307.59 392.91 15.87 o -2 4 1 23.57 27.90 4.66 o -1 4 1 4767.30 4837.42 51.44 o 0 4 1 235.46 305.83 9.11 o 1 4 1 29100.22 32235.64 519.75 o 2 4 1 670.46 638.04 12.36 o 3 4 1 804.78 882.01 14.70 o 4 4 1 5454.21 5447.76 56.27 o 5 4 1 72.84 88.16 8.82 o 6 4 1 102.28 84.89 9.86 o 7 4 1 1792.59 1700.42 41.86 o 8 4 1 2491.65 2637.19 50.30 o 9 4 1 393.91 357.66 22.17 o 10 4 1 366.85 302.68 22.19 o 11 4 1 109.50 87.02 19.15 o 12 4 1 409.71 557.40 40.48 o 13 4 1 27.00 7.08 28.00 o 14 4 1 15.42 -18.85 42.48 o 15 4 1 58.72 46.18 45.06 o -15 5 1 106.45 145.17 35.10 o -14 5 1 25.74 31.42 31.27 o -13 5 1 3.69 10.87 23.57 o -12 5 1 91.17 75.87 24.64 o -11 5 1 296.78 359.17 25.24 o -10 5 1 454.69 474.45 35.39 o -9 5 1 3254.35 3009.16 45.34 o 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