#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219370.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_2219370_Fobs loop_ _publ_author_name 'Luna-Ram\'irez, Karen S.' 'Bern\`es, Sylvain' 'Gasque, Laura' _publ_section_title ; [\m-2,8-Dimethyl-1,4,5,6,7,10,11,12-octahydrodiimidazo[4,5-h;4',5'-c][1,6]diazecine-5,11-diacetato]bis[diaquanitratocopper(II)] trihydrate ; _journal_coeditor_code HY2146 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1135 _journal_page_last m1136 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.802 _cell_angle_beta 93.479 _cell_angle_gamma 114.023 _cell_length_a 7.7983 _cell_length_b 8.7523 _cell_length_c 22.5091 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hy2146Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' glycu in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 185.46 _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' 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 1 0 0 926.11 1012.11 50.25 o 2 0 0 2641.36 2784.43 59.27 o 3 0 0 2133.26 2194.18 74.82 o 4 0 0 5010.19 5021.52 90.77 o 5 0 0 1346.45 1327.39 36.26 o 6 0 0 46.64 31.06 7.31 o 7 0 0 452.50 453.89 13.03 o 8 0 0 138.48 154.49 22.18 o 9 0 0 31.87 15.68 18.48 o -9 1 0 4.62 18.82 14.23 o -8 1 0 591.56 622.21 34.18 o -7 1 0 225.77 206.85 10.69 o -6 1 0 928.59 1000.38 29.76 o -5 1 0 0.48 4.21 5.92 o -4 1 0 7029.68 6754.47 106.95 o -3 1 0 1216.28 1225.85 29.58 o -2 1 0 2547.92 2747.64 156.54 o -1 1 0 3.87 4.76 1.74 o 0 1 0 15820.16 15938.05 150.97 o 1 1 0 371.26 354.78 10.20 o 2 1 0 832.34 921.13 40.57 o 3 1 0 4449.15 4313.89 85.76 o 4 1 0 150.27 124.21 12.32 o 5 1 0 1717.68 1694.58 46.65 o 6 1 0 26.34 25.98 8.68 o 7 1 0 30.40 40.41 10.92 o 8 1 0 280.48 243.47 25.88 o -9 2 0 13.42 3.70 15.12 o -8 2 0 1246.91 1272.63 42.83 o -7 2 0 399.94 385.03 13.40 o -6 2 0 1268.72 1246.22 38.83 o -5 2 0 232.22 252.82 9.77 o -4 2 0 35.58 27.65 10.98 o -3 2 0 18800.82 17894.61 293.48 o -2 2 0 14.92 13.94 3.36 o -1 2 0 2193.69 2398.13 80.98 o 0 2 0 108.60 135.08 4.24 o 1 2 0 1829.00 1660.07 52.04 o 2 2 0 55.96 42.74 5.14 o 3 2 0 945.23 994.21 48.45 o 4 2 0 309.73 283.75 16.92 o 5 2 0 201.52 222.31 10.93 o 6 2 0 33.89 42.27 7.55 o 7 2 0 24.47 32.27 8.93 o 8 2 0 314.68 308.80 28.68 o -9 3 0 45.13 26.33 17.70 o -8 3 0 357.78 376.27 25.10 o -7 3 0 464.97 446.11 13.00 o -6 3 0 18.37 5.38 6.09 o -5 3 0 8.47 10.36 4.99 o -4 3 0 962.89 976.02 25.31 o -3 3 0 4749.80 4561.44 84.23 o -2 3 0 92.48 80.52 4.71 o -1 3 0 344.15 368.66 10.44 o 0 3 0 841.84 799.79 22.48 o 1 3 0 1065.13 1099.06 28.25 o 2 3 0 5367.56 5249.94 95.60 o 3 3 0 485.60 524.63 19.00 o 4 3 0 1364.74 1378.16 44.87 o 5 3 0 226.14 229.22 10.71 o 6 3 0 2.94 -4.94 6.38 o 7 3 0 25.74 21.48 9.58 o -9 4 0 89.32 113.93 18.60 o -8 4 0 0.28 -10.19 10.53 o -7 4 0 169.47 166.23 14.73 o -6 4 0 1075.24 1114.84 29.77 o -5 4 0 1041.28 1072.41 77.61 o -4 4 0 1871.52 1912.92 55.02 o -3 4 0 320.07 252.00 13.95 o -2 4 0 4416.67 4239.60 130.34 o -1 4 0 1349.73 1465.29 47.78 o 0 4 0 4588.49 4598.60 82.27 o 1 4 0 1781.77 1770.57 54.26 o 2 4 0 436.08 442.71 12.53 o 3 4 0 2.69 -2.11 5.43 o 4 4 0 252.25 269.31 11.63 o 5 4 0 1008.15 973.10 44.34 o 6 4 0 18.94 10.46 8.98 o 7 4 0 3.40 2.65 9.15 o -9 5 0 198.44 226.65 23.75 o -8 5 0 41.53 9.97 15.46 o -7 5 0 66.42 79.34 7.56 o -6 5 0 2689.34 2684.58 59.63 o -5 5 0 621.00 586.21 16.14 o -4 5 0 548.44 576.77 15.92 o -3 5 0 3052.34 2995.18 84.00 o -2 5 0 8378.55 8189.52 157.60 o -1 5 0 977.37 934.34 52.15 o 0 5 0 19.95 12.91 4.56 o 1 5 0 3569.83 3596.10 67.58 o 2 5 0 14.17 25.03 10.98 o 3 5 0 90.50 91.33 17.42 o 4 5 0 153.04 141.60 9.64 o 5 5 0 2005.45 2022.96 45.77 o 6 5 0 44.49 51.75 13.51 o -9 6 0 6.61 7.39 12.66 o -8 6 0 105.53 97.92 22.63 o -7 6 0 63.15 57.91 18.04 o -6 6 0 1310.63 1317.07 36.20 o -5 6 0 967.51 1022.33 34.14 o -4 6 0 2.17 10.05 5.94 o -3 6 0 1119.16 1042.47 27.70 o -2 6 0 523.19 574.21 37.44 o -1 6 0 150.97 136.76 8.68 o 0 6 0 9.86 10.43 4.77 o 1 6 0 5211.07 5296.75 74.25 o 2 6 0 403.75 407.16 13.19 o 3 6 0 11.69 9.02 12.49 o 4 6 0 124.27 148.53 13.65 o 5 6 0 155.67 160.68 23.58 o -9 7 0 355.65 327.85 27.45 o -8 7 0 351.24 339.96 25.44 o -7 7 0 346.59 328.55 11.43 o -6 7 0 1.28 2.70 5.66 o -5 7 0 1319.68 1222.58 68.75 o -4 7 0 148.80 169.62 23.14 o -3 7 0 1080.11 1057.50 36.16 o -2 7 0 759.41 778.55 27.24 o -1 7 0 668.14 648.60 16.13 o 0 7 0 18.14 33.62 9.97 o 1 7 0 194.36 204.17 10.25 o 2 7 0 172.40 176.82 10.03 o 3 7 0 33.10 15.93 9.45 o 4 7 0 290.00 271.07 23.36 o -9 8 0 119.62 101.95 22.85 o -8 8 0 97.10 113.04 17.81 o -7 8 0 7.11 4.82 7.87 o -6 8 0 187.01 170.81 11.15 o -5 8 0 220.75 238.12 16.13 o -4 8 0 352.87 332.68 11.99 o -3 8 0 86.10 71.09 6.77 o -2 8 0 611.61 630.78 22.30 o -1 8 0 11.64 5.09 6.39 o 0 8 0 178.06 171.14 8.79 o 1 8 0 392.93 404.38 18.71 o 2 8 0 64.09 62.18 13.35 o 3 8 0 84.23 88.79 14.21 o -8 9 0 87.91 92.42 19.04 o -7 9 0 0.87 3.70 11.43 o -6 9 0 747.03 782.87 25.46 o -5 9 0 514.09 544.62 20.90 o -4 9 0 27.26 32.45 15.18 o -3 9 0 135.05 127.73 11.67 o -2 9 0 489.34 539.80 20.79 o -1 9 0 672.20 712.44 30.04 o 0 9 0 9.69 11.18 7.06 o 1 9 0 140.38 145.56 17.42 o 2 9 0 5.30 12.07 9.50 o -8 10 0 90.81 109.45 20.95 o -7 10 0 8.87 0.90 11.76 o -6 10 0 10.53 15.93 13.05 o -5 10 0 935.04 930.39 27.06 o -4 10 0 37.05 51.94 11.76 o -3 10 0 20.89 15.68 9.52 o -2 10 0 28.78 23.39 10.01 o -1 10 0 739.44 756.98 26.10 o 0 10 0 29.34 24.78 16.24 o -6 11 0 27.76 2.80 19.38 o -5 11 0 409.70 383.78 30.81 o -4 11 0 19.92 1.01 12.21 o -3 11 0 15.51 12.10 12.32 o -2 11 0 107.64 130.74 21.73 o 2 -11 1 183.46 153.60 20.84 o 3 -11 1 8.20 12.43 14.11 o 4 -11 1 1.90 0.00 11.54 o 5 -11 1 6.51 8.40 13.89 o 6 -11 1 327.08 327.62 29.58 o 0 -10 1 23.29 12.99 10.12 o 1 -10 1 69.64 38.84 10.19 o 2 -10 1 1336.02 1346.89 58.14 o 3 -10 1 87.44 99.18 12.83 o 4 -10 1 4.19 -1.00 7.59 o 5 -10 1 44.60 62.08 13.21 o 6 -10 1 673.93 682.83 24.60 o 7 -10 1 138.29 150.07 16.34 o 8 -10 1 2.08 -5.38 15.12 o -2 -9 1 693.45 800.87 63.15 o -1 -9 1 19.07 12.39 8.83 o 0 -9 1 80.70 80.04 12.48 o 1 -9 1 0.29 1.10 7.00 o 2 -9 1 440.09 462.80 18.34 o 3 -9 1 202.95 211.33 13.86 o 4 -9 1 159.48 182.04 18.88 o 5 -9 1 243.92 205.26 15.45 o 6 -9 1 94.02 97.17 13.68 o 7 -9 1 144.39 144.58 14.30 o 8 -9 1 13.86 5.27 12.88 o -3 -8 1 4.32 5.48 8.14 o -2 -8 1 1113.78 1191.44 40.08 o -1 -8 1 205.91 232.83 15.25 o 0 -8 1 739.66 689.51 21.95 o 1 -8 1 0.40 0.30 5.55 o 2 -8 1 128.57 103.76 9.13 o 3 -8 1 865.25 861.38 28.26 o 4 -8 1 0.95 7.69 5.26 o 5 -8 1 115.02 124.27 13.44 o 6 -8 1 4.67 11.59 6.39 o 7 -8 1 74.02 78.13 13.32 o 8 -8 1 38.18 51.20 15.24 o 9 -8 1 5.63 -0.34 10.42 o -4 -7 1 5.57 6.21 8.88 o -3 -7 1 1.99 3.03 6.88 o -2 -7 1 0.88 -0.84 6.19 o -1 -7 1 741.54 816.89 26.32 o 0 -7 1 1543.41 1464.19 38.32 o 1 -7 1 202.23 224.28 11.93 o 2 -7 1 774.00 789.32 27.58 o 3 -7 1 217.86 187.72 9.07 o 4 -7 1 1784.83 1750.67 42.49 o 5 -7 1 0.17 0.45 6.44 o 6 -7 1 2658.46 2688.98 45.08 o 7 -7 1 86.73 64.35 7.64 o 8 -7 1 290.15 276.30 24.54 o 9 -7 1 15.34 -8.07 14.56 o -5 -6 1 536.93 622.10 43.37 o -4 -6 1 989.63 984.21 29.41 o -3 -6 1 108.90 96.83 8.08 o -2 -6 1 47.05 49.34 6.44 o -1 -6 1 932.57 998.51 60.77 o 0 -6 1 5316.56 5156.76 77.86 o 1 -6 1 174.47 193.17 8.44 o 2 -6 1 2830.86 2750.17 61.74 o 3 -6 1 517.38 505.36 14.88 o 4 -6 1 413.49 392.15 11.53 o 5 -6 1 29.52 39.45 6.72 o 6 -6 1 530.13 535.44 13.59 o 7 -6 1 679.40 721.85 16.52 o 8 -6 1 225.87 293.10 23.86 o 9 -6 1 25.62 32.15 15.80 o -6 -5 1 5.98 7.35 7.48 o -5 -5 1 190.27 203.26 16.45 o -4 -5 1 1443.38 1494.63 35.27 o -3 -5 1 2.67 -0.33 5.77 o -2 -5 1 179.39 167.03 12.10 o -1 -5 1 1671.96 1805.58 50.42 o 0 -5 1 5103.39 4810.68 284.38 o 1 -5 1 665.20 753.12 32.18 o 2 -5 1 188.91 187.42 11.99 o 3 -5 1 3757.89 3643.21 74.00 o 4 -5 1 82.68 77.97 8.85 o 5 -5 1 1012.24 1078.41 25.95 o 6 -5 1 235.48 240.81 11.76 o 7 -5 1 608.92 584.30 20.17 o 8 -5 1 38.46 56.80 13.56 o 9 -5 1 73.31 58.70 16.24 o -7 -4 1 67.03 28.09 14.59 o -6 -4 1 30.09 26.73 14.02 o -5 -4 1 176.95 170.93 25.54 o -4 -4 1 2509.54 2585.23 150.49 o -3 -4 1 646.90 719.06 20.29 o -2 -4 1 37.13 37.91 5.74 o -1 -4 1 4810.56 4735.87 88.05 o 0 -4 1 1295.65 1420.60 46.69 o 1 -4 1 2512.89 2409.04 63.25 o 2 -4 1 173.56 201.11 6.85 o 3 -4 1 6975.86 7186.08 262.42 o 4 -4 1 1290.20 1301.13 51.61 o 5 -4 1 3.08 5.48 4.99 o 6 -4 1 77.37 85.80 7.95 o 7 -4 1 388.83 436.92 36.31 o 8 -4 1 172.77 197.30 20.84 o 9 -4 1 1.71 4.82 13.44 o -7 -3 1 54.41 55.50 24.81 o -6 -3 1 197.91 172.43 25.77 o -5 -3 1 223.72 225.68 10.14 o -4 -3 1 38.49 34.52 8.85 o -3 -3 1 815.57 786.71 21.24 o -2 -3 1 15.58 38.72 7.67 o -1 -3 1 135.39 222.95 12.49 o 0 -3 1 157.67 82.08 4.63 o 1 -3 1 943.68 1061.99 55.79 o 2 -3 1 957.62 970.22 25.77 o 3 -3 1 6776.52 6665.86 194.26 o 4 -3 1 5718.32 5521.00 114.87 o 5 -3 1 958.56 934.90 24.62 o 6 -3 1 386.45 405.78 12.24 o 7 -3 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5434.89 89.40 o 6 -1 1 6.33 -2.61 6.77 o 7 -1 1 1382.13 1393.09 35.62 o 8 -1 1 161.47 142.62 21.29 o 9 -1 1 180.37 205.03 22.86 o -9 0 1 0.07 9.75 12.99 o -8 0 1 35.86 25.09 20.72 o -7 0 1 3.66 0.16 6.11 o -6 0 1 450.85 456.75 14.58 o -5 0 1 6.80 2.96 5.45 o -4 0 1 5318.00 5358.55 93.92 o -3 0 1 11322.86 11547.48 631.05 o -2 0 1 254.43 279.35 15.69 o -1 0 1 918.85 1040.83 47.49 o 1 0 1 32060.61 32942.60 723.93 o 2 0 1 160.61 216.74 6.21 o 3 0 1 29.80 11.41 4.22 o 4 0 1 5093.38 5008.31 91.45 o 5 0 1 1680.62 1643.92 49.60 o 6 0 1 157.01 165.69 20.28 o 7 0 1 107.54 106.34 8.87 o 8 0 1 385.97 398.57 28.80 o 9 0 1 4.30 -0.78 15.24 o -9 1 1 1.31 0.90 12.10 o -8 1 1 47.65 21.06 12.77 o -7 1 1 1858.78 1759.13 39.50 o -6 1 1 677.02 631.38 18.50 o -5 1 1 425.26 417.79 31.16 o -4 1 1 594.63 746.10 34.36 o -3 1 1 3646.99 3427.85 108.72 o -2 1 1 165.69 190.41 5.74 o -1 1 1 2323.58 2341.28 38.28 o 0 1 1 8751.15 8546.38 67.98 o 1 1 1 17232.12 17677.65 341.22 o 2 1 1 83.69 74.37 8.68 o 3 1 1 170.23 234.88 8.48 o 4 1 1 9715.17 9178.57 354.98 o 5 1 1 18.19 13.20 5.80 o 6 1 1 281.80 263.47 11.32 o 7 1 1 99.83 103.16 12.66 o 8 1 1 171.06 208.50 25.43 o -9 2 1 190.10 208.50 20.61 o -8 2 1 134.96 127.61 18.82 o -7 2 1 919.96 890.31 33.97 o -6 2 1 651.26 638.08 16.25 o -5 2 1 2530.03 2558.31 60.46 o -4 2 1 182.52 148.74 6.97 o -3 2 1 85.57 99.54 10.92 o -2 2 1 1581.94 1321.95 69.72 o -1 2 1 214.09 241.81 8.52 o 0 2 1 11210.98 11619.05 109.63 o 1 2 1 4590.70 4662.86 110.51 o 2 2 1 3878.84 3744.73 217.09 o 3 2 1 54.04 42.54 8.35 o 4 2 1 2073.66 2102.64 94.53 o 5 2 1 462.03 461.15 32.22 o 6 2 1 96.59 130.38 9.03 o 7 2 1 0.18 13.58 8.31 o 8 2 1 1.19 -3.36 10.31 o -9 3 1 400.14 336.61 27.00 o -8 3 1 16.12 18.37 10.75 o -7 3 1 266.81 247.99 11.37 o -6 3 1 412.93 407.23 12.71 o -5 3 1 27.88 32.45 5.68 o -4 3 1 2325.38 2454.57 62.38 o -3 3 1 212.35 272.99 8.16 o -2 3 1 570.08 481.63 14.23 o -1 3 1 306.43 316.51 7.72 o 0 3 1 1.29 5.93 8.40 o 1 3 1 9814.09 9523.06 125.43 o 2 3 1 103.24 112.31 10.48 o 3 3 1 837.83 842.07 24.61 o 4 3 1 322.92 313.61 12.39 o 5 3 1 963.43 971.80 43.89 o 6 3 1 48.86 55.18 9.86 o 7 3 1 2.49 4.08 8.32 o -9 4 1 112.51 149.11 18.49 o -8 4 1 13.01 19.49 8.18 o -7 4 1 39.73 43.65 8.40 o -6 4 1 250.15 234.59 12.38 o -5 4 1 227.77 204.87 9.97 o -4 4 1 179.22 184.09 8.51 o -3 4 1 5152.36 4960.18 123.12 o -2 4 1 35.21 33.03 4.75 o -1 4 1 972.55 839.75 22.20 o 0 4 1 203.90 203.16 16.98 o 1 4 1 3070.22 2878.67 158.34 o 2 4 1 132.55 214.26 9.97 o 3 4 1 978.76 928.96 52.70 o 4 4 1 18.03 20.53 7.02 o 5 4 1 50.48 47.02 11.54 o 6 4 1 227.84 231.78 15.92 o 7 4 1 64.35 32.26 16.33 o -9 5 1 516.15 516.83 30.93 o -8 5 1 3.89 1.01 12.32 o -7 5 1 175.95 179.19 9.34 o -6 5 1 219.14 202.34 16.58 o -5 5 1 5418.85 5316.37 82.92 o -4 5 1 99.10 92.93 11.76 o -3 5 1 644.02 571.83 16.85 o -2 5 1 1999.93 1879.36 53.56 o -1 5 1 3131.49 3021.95 65.79 o 0 5 1 197.56 234.73 8.63 o 1 5 1 406.49 396.33 11.81 o 2 5 1 4257.89 4404.64 105.84 o 3 5 1 117.04 129.32 8.59 o 4 5 1 13.48 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