#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017231.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_2017231_Fobs loop_ _publ_author_name 'Chamayou, Anne-Christine' 'Biswas, Chaitali' 'Ghosh, Ashutosh' 'Janiak, Christoph' _publ_section_title ; (Acetato-\kO)aqua(1H-imidazole-\kN^3^)(picolinato-\k^2^N,O)copper(II) 0.87-hydrate: a Z' > 1 structure ; _journal_coeditor_code FG3110 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m311 _journal_page_last m313 _journal_volume 65 _journal_year 2009 _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 110.333 _cell_angle_gamma 90.000 _cell_length_a 15.5708 _cell_length_b 6.5334 _cell_length_c 29.4370 _exptl_crystal_F_000 1407.20 _reflns_d_resolution_high 0.8136 _[local]_cod_data_source_file fg3110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG5 in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 480.49 _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 1 0 0 0.03 -6.81 13.62 o 2 0 0 68355.41 72142.61 2657.69 o 3 0 0 8.11 1.21 8.30 o 4 0 0 81476.97 77594.41 1614.10 o 5 0 0 1.71 0.18 7.37 o 6 0 0 11253.83 9748.08 193.45 o 7 0 0 302.76 326.84 22.01 o 8 0 0 5206.75 5182.13 116.84 o 9 0 0 485.57 459.27 29.12 o 10 0 0 9.09 -0.51 14.72 o 11 0 0 1136.87 1130.71 49.93 o 12 0 0 429.74 460.92 47.31 o 13 0 0 54.33 67.73 27.42 o 14 0 0 344.51 496.14 54.94 o 15 0 0 1666.46 1821.74 99.85 o 16 0 0 966.82 1173.52 163.25 o 17 0 0 563.35 695.27 71.71 o 1 1 0 491.88 609.21 14.50 o 2 1 0 12.69 7.00 4.30 o 3 1 0 2244.57 1930.46 37.01 o 4 1 0 1227.09 1287.39 27.19 o 5 1 0 276.65 279.18 17.91 o 6 1 0 789.43 770.58 30.70 o 7 1 0 9681.49 9751.39 139.13 o 8 1 0 177.98 174.52 12.60 o 9 1 0 7435.62 7603.92 115.93 o 10 1 0 52.11 46.70 13.14 o 11 1 0 7192.51 7017.15 131.56 o 12 1 0 97.22 76.09 16.90 o 13 1 0 379.53 375.87 45.76 o 14 1 0 18.02 -0.26 18.05 o 15 1 0 5586.95 5926.62 133.25 o 16 1 0 89.69 86.71 27.19 o 17 1 0 1400.70 1614.55 73.94 o 0 2 0 107283.63 108846.99 2245.34 o 1 2 0 4527.46 4968.69 87.00 o 2 2 0 1532.33 1363.73 31.73 o 3 2 0 164.24 180.13 11.37 o 4 2 0 2460.59 2328.97 42.47 o 5 2 0 17.34 2.93 6.33 o 6 2 0 196.56 189.84 11.47 o 7 2 0 233.09 215.92 14.17 o 8 2 0 786.92 812.77 23.31 o 9 2 0 79.47 71.23 14.01 o 10 2 0 2.46 11.64 12.58 o 11 2 0 20.52 -2.78 13.47 o 12 2 0 78.87 57.84 16.92 o 13 2 0 10.28 -7.52 15.04 o 14 2 0 0.31 -7.68 18.94 o 15 2 0 111.58 127.80 26.81 o 16 2 0 110.81 101.95 28.33 o 17 2 0 86.18 108.58 39.26 o 1 3 0 59.18 37.20 10.80 o 2 3 0 1420.10 1572.57 29.63 o 3 3 0 847.78 780.90 36.66 o 4 3 0 682.48 732.59 27.22 o 5 3 0 2237.95 2198.14 42.56 o 6 3 0 2242.46 2221.32 46.47 o 7 3 0 3147.37 3012.92 57.14 o 8 3 0 7.34 5.84 8.75 o 9 3 0 2865.65 2765.45 57.62 o 10 3 0 528.77 520.76 29.11 o 11 3 0 1059.99 1002.12 44.99 o 12 3 0 27.70 -7.66 15.31 o 13 3 0 1074.02 1076.86 56.51 o 14 3 0 9.17 -9.29 21.34 o 15 3 0 1022.57 1233.10 76.19 o 16 3 0 49.07 56.16 32.58 o 0 4 0 37030.64 37372.23 797.96 o 1 4 0 3336.61 3502.29 69.13 o 2 4 0 6512.16 6454.13 133.98 o 3 4 0 437.24 459.50 20.37 o 4 4 0 5744.86 5440.76 85.75 o 5 4 0 325.70 293.90 20.24 o 6 4 0 4550.55 4579.91 83.68 o 7 4 0 86.93 88.47 14.14 o 8 4 0 1733.78 1639.36 51.90 o 9 4 0 437.41 466.59 33.11 o 10 4 0 1263.38 1303.00 57.49 o 11 4 0 942.41 960.06 46.23 o 12 4 0 411.80 388.01 37.49 o 13 4 0 252.04 192.30 31.55 o 14 4 0 49.26 90.57 32.87 o 15 4 0 259.23 281.37 40.10 o 1 5 0 579.75 526.34 30.13 o 2 5 0 107.37 87.10 21.20 o 3 5 0 310.92 283.60 24.30 o 4 5 0 34.20 32.17 14.88 o 5 5 0 1137.06 1145.48 63.96 o 6 5 0 145.75 111.13 26.26 o 7 5 0 3333.36 3485.23 112.70 o 8 5 0 0.42 -8.45 16.90 o 9 5 0 5247.78 5430.55 116.36 o 10 5 0 30.37 17.88 19.77 o 11 5 0 1028.66 1000.37 50.84 o 12 5 0 9.69 5.28 24.65 o 13 5 0 1380.71 1330.59 69.38 o 14 5 0 4.83 22.05 28.85 o 0 6 0 4564.00 4367.36 154.46 o 1 6 0 1.31 14.87 20.79 o 2 6 0 2661.47 2529.13 73.56 o 3 6 0 0.52 5.47 16.24 o 4 6 0 90.49 110.99 21.53 o 5 6 0 9.00 27.96 17.60 o 6 6 0 232.63 220.40 24.53 o 7 6 0 50.12 42.44 23.47 o 8 6 0 6.15 18.27 21.27 o 9 6 0 16.57 27.51 25.25 o 10 6 0 74.47 37.00 28.37 o 11 6 0 58.93 47.03 27.89 o 1 7 0 34.57 38.79 24.30 o 2 7 0 201.92 129.84 28.17 o 3 7 0 105.40 131.23 27.91 o 4 7 0 7.89 23.28 21.37 o 5 7 0 346.64 366.86 40.20 o 6 7 0 67.30 66.92 26.33 o 7 7 0 269.54 259.21 41.61 o 8 7 0 24.51 22.36 26.10 o 0 8 0 2057.21 1919.44 113.76 o 1 8 0 145.31 132.81 32.44 o -17 1 1 154.42 93.29 28.29 o -16 1 1 381.67 444.28 39.69 o -15 1 1 1266.94 1182.99 58.00 o -14 1 1 10.62 3.73 18.67 o -13 1 1 222.29 155.60 22.90 o -12 1 1 72.10 51.36 16.31 o -11 1 1 6365.02 6147.53 110.96 o -10 1 1 280.15 329.85 36.98 o -9 1 1 7911.90 7806.74 117.75 o -8 1 1 105.98 93.16 12.39 o -7 1 1 28622.41 28443.12 377.22 o -6 1 1 405.66 420.19 16.28 o -5 1 1 25081.08 24301.02 343.58 o -4 1 1 97.93 109.20 9.31 o -3 1 1 5761.31 5774.21 100.43 o -2 1 1 163.71 160.55 9.66 o -1 1 1 15171.99 15582.12 283.46 o 0 1 1 20.38 11.53 3.37 o 1 1 1 5104.42 5298.21 90.06 o 2 1 1 700.40 701.85 18.01 o 3 1 1 1366.95 1479.62 26.22 o 4 1 1 17.54 8.90 6.68 o 5 1 1 475.00 609.97 19.04 o 6 1 1 352.33 396.20 18.83 o 7 1 1 782.10 811.71 27.89 o 8 1 1 515.83 522.68 31.68 o 9 1 1 2855.42 2885.22 58.63 o 10 1 1 50.07 38.73 13.59 o 11 1 1 1091.61 1090.82 40.76 o 12 1 1 211.29 212.99 21.86 o 13 1 1 434.99 454.95 34.75 o 14 1 1 79.64 67.04 22.47 o 15 1 1 2822.83 2968.81 85.96 o 16 1 1 9.49 -11.11 22.22 o 17 1 1 1616.70 1671.49 105.71 o -17 2 1 30.79 21.10 29.26 o -16 2 1 2508.84 2921.37 170.49 o -15 2 1 414.42 418.29 47.09 o -14 2 1 2098.14 2080.84 97.16 o -13 2 1 103.60 85.93 19.11 o -12 2 1 102.51 79.01 20.55 o -11 2 1 1299.63 1255.31 43.61 o -10 2 1 490.61 479.02 27.09 o -9 2 1 844.18 898.94 38.35 o -8 2 1 131.10 137.82 13.77 o -7 2 1 1631.37 1645.12 32.10 o -6 2 1 2573.97 2507.18 46.99 o -5 2 1 1475.01 1486.66 31.23 o -4 2 1 12472.44 12811.84 198.96 o -3 2 1 20.46 20.17 6.66 o -2 2 1 595.06 610.55 16.73 o -1 2 1 9316.96 9979.05 151.55 o 0 2 1 230867.75 223363.86 4327.39 o 1 2 1 15.61 28.33 12.24 o 2 2 1 29240.46 29115.06 402.61 o 3 2 1 487.76 528.60 21.99 o 4 2 1 30315.21 27854.80 432.66 o 5 2 1 39.50 23.27 6.97 o 6 2 1 6283.35 5685.48 81.80 o 7 2 1 205.57 223.99 16.02 o 8 2 1 14347.81 14011.64 196.72 o 9 2 1 109.38 104.15 16.82 o 10 2 1 6444.51 6209.09 112.24 o 11 2 1 404.47 347.80 25.69 o 12 2 1 2551.81 2593.37 65.15 o 13 2 1 61.58 38.21 17.73 o 14 2 1 1219.36 1245.49 57.98 o 15 2 1 668.29 699.38 46.92 o 16 2 1 187.83 148.45 30.92 o 17 2 1 404.40 378.47 44.63 o -16 3 1 318.12 321.02 45.47 o -15 3 1 1726.88 1890.06 90.43 o -14 3 1 120.59 105.41 27.60 o -13 3 1 238.61 217.95 27.87 o -12 3 1 0.75 -7.90 16.25 o -11 3 1 4788.47 4878.30 95.43 o -10 3 1 1.11 -6.40 12.81 o -9 3 1 5951.21 5839.76 113.15 o -8 3 1 8.95 1.80 11.32 o -7 3 1 22706.39 22514.24 325.40 o -6 3 1 29.00 17.12 9.62 o -5 3 1 19250.29 19129.69 260.75 o -4 3 1 131.82 143.21 12.62 o -3 3 1 8265.09 8541.20 128.59 o -2 3 1 11.98 11.48 5.77 o -1 3 1 44037.13 45440.98 677.30 o 0 3 1 26.87 37.29 6.67 o 1 3 1 20358.56 21685.95 327.81 o 2 3 1 0.32 -3.52 7.04 o 3 3 1 978.09 1160.25 39.85 o 4 3 1 23.40 31.26 9.43 o 5 3 1 161.45 212.90 13.45 o 6 3 1 4.45 2.10 8.00 o 7 3 1 338.54 318.31 17.75 o 8 3 1 175.33 215.07 15.64 o 9 3 1 5330.69 5397.07 92.94 o 10 3 1 53.66 67.87 15.83 o 11 3 1 1894.37 1888.94 60.40 o 12 3 1 22.06 3.49 17.11 o 13 3 1 900.22 860.00 46.92 o 14 3 1 144.87 112.81 26.19 o 15 3 1 3909.21 3806.52 126.81 o 16 3 1 19.13 7.09 29.14 o -15 4 1 46.27 27.29 27.98 o -14 4 1 1.17 15.68 24.29 o -13 4 1 20.29 23.64 24.55 o -12 4 1 136.75 135.92 24.42 o -11 4 1 35.40 46.58 20.13 o -10 4 1 16.19 5.41 17.09 o -9 4 1 10.65 4.27 14.84 o -8 4 1 3.99 -6.63 13.27 o -7 4 1 635.70 601.46 25.16 o -6 4 1 331.14 303.08 18.13 o -5 4 1 15.25 5.61 9.67 o -4 4 1 546.32 566.95 24.89 o -3 4 1 41.33 34.90 8.42 o -2 4 1 6.37 -4.66 9.32 o -1 4 1 4044.41 4221.05 79.72 o 0 4 1 10836.27 11292.07 183.02 o 1 4 1 128.87 133.14 18.24 o 2 4 1 2957.62 2892.38 54.64 o 3 4 1 438.41 442.13 20.15 o 4 4 1 533.05 501.14 19.63 o 5 4 1 19.87 11.22 10.74 o 6 4 1 137.29 109.20 15.22 o 7 4 1 15.91 5.44 11.93 o 8 4 1 449.93 530.67 31.84 o 9 4 1 61.46 69.70 18.83 o 10 4 1 274.54 270.57 26.86 o 11 4 1 211.34 168.94 37.41 o 12 4 1 123.07 112.31 27.38 o 13 4 1 55.36 42.60 25.16 o 14 4 1 109.15 139.00 31.61 o 15 4 1 82.64 86.71 31.29 o -14 5 1 10.35 -9.23 26.74 o -13 5 1 35.92 21.90 27.20 o -12 5 1 262.51 220.73 29.82 o -11 5 1 98.31 124.47 25.61 o -10 5 1 566.33 599.47 39.02 o -9 5 1 21.03 55.05 19.92 o -8 5 1 6.57 28.12 18.34 o -7 5 1 42.97 31.57 20.88 o -6 5 1 122.35 104.53 19.26 o -5 5 1 245.91 294.95 24.90 o -4 5 1 49.03 69.72 21.99 o -3 5 1 955.15 926.57 60.45 o -2 5 1 129.69 141.48 17.90 o -1 5 1 164.46 194.41 19.33 o 0 5 1 8.98 11.63 13.20 o 1 5 1 1374.27 1363.04 42.98 o 2 5 1 1045.92 1078.80 55.29 o 3 5 1 749.41 716.40 41.04 o 4 5 1 149.07 120.57 20.83 o 5 5 1 64.79 46.42 16.43 o 6 5 1 1123.76 1039.22 52.01 o 7 5 1 53.77 68.05 20.32 o 8 5 1 4.33 14.36 17.34 o 9 5 1 36.82 18.74 19.68 o 10 5 1 54.35 -3.59 18.77 o 11 5 1 90.11 47.26 25.01 o 12 5 1 177.20 141.00 32.54 o 13 5 1 191.37 210.13 48.91 o -12 6 1 176.86 234.64 38.21 o -11 6 1 460.57 491.40 48.85 o -10 6 1 107.19 91.54 29.21 o -9 6 1 208.75 186.38 34.07 o -8 6 1 18.19 -10.28 20.56 o -7 6 1 85.90 51.09 23.32 o -6 6 1 368.72 365.06 57.43 o -5 6 1 121.85 112.53 21.77 o -4 6 1 1107.49 1165.30 65.91 o -3 6 1 57.15 36.89 17.81 o -2 6 1 2845.73 2760.99 72.71 o -1 6 1 5389.41 4999.63 120.59 o 0 6 1 5557.86 5444.81 116.93 o 1 6 1 50.88 42.10 19.05 o 2 6 1 3081.42 3192.82 80.39 o 3 6 1 550.97 526.44 34.66 o 4 6 1 3140.73 3203.05 81.37 o 5 6 1 40.31 18.70 16.58 o 6 6 1 3266.64 3370.62 91.01 o 7 6 1 1.04 -4.73 19.23 o 8 6 1 1938.36 1961.18 71.62 o 9 6 1 16.83 14.47 25.24 o 10 6 1 1082.37 1046.22 61.77 o 11 6 1 650.78 712.02 61.83 o -8 7 1 53.06 53.02 26.26 o -7 7 1 1309.81 1167.11 61.03 o -6 7 1 21.58 19.62 23.62 o -5 7 1 1696.66 1706.03 69.61 o -4 7 1 0.50 7.80 22.56 o -3 7 1 951.67 849.98 51.04 o -2 7 1 4.48 21.77 22.46 o -1 7 1 1213.72 1260.76 60.06 o 0 7 1 13.32 4.14 28.47 o 1 7 1 709.52 767.71 77.30 o 2 7 1 354.33 336.50 51.49 o 3 7 1 81.84 18.14 20.39 o 4 7 1 4.86 16.68 20.70 o 5 7 1 65.06 39.11 21.91 o 6 7 1 117.72 77.02 25.42 o 7 7 1 0.28 -12.16 24.32 o 8 7 1 0.52 -12.12 24.25 o -1 8 1 88.27 75.27 27.48 o 0 8 1 88.43 115.58 36.20 o 1 8 1 7.00 -10.89 21.77 o -18 0 2 4072.12 4176.80 239.02 o -17 0 2 8.71 28.21 35.37 o -16 0 2 6478.02 7164.76 463.12 o -15 0 2 19.94 1.03 30.12 o -14 0 2 5036.39 5415.98 170.46 o -13 0 2 28.47 20.57 24.03 o -12 0 2 969.02 1190.47 98.08 o -11 0 2 974.55 985.19 44.82 o -10 0 2 9335.00 9556.84 200.66 o -9 0 2 84.72 71.37 23.39 o -8 0 2 14168.38 13861.74 272.14 o -7 0 2 2520.85 2472.36 85.37 o -6 0 2 557.28 374.61 22.24 o -5 0 2 1577.98 1661.82 36.18 o -4 0 2 10977.25 11974.16 265.71 o -3 0 2 403.46 304.81 53.67 o -2 0 2 4368.79 4174.79 160.89 o -1 0 2 306.46 253.67 18.32 o 0 0 2 28021.13 22835.23 802.12 o 1 0 2 3.65 -4.64 9.28 o 2 0 2 379.55 256.33 22.22 o 3 0 2 0.21 1.20 6.55 o 4 0 2 22874.23 20773.70 440.86 o 5 0 2 191.85 213.55 16.65 o 6 0 2 4293.95 3784.32 87.30 o 7 0 2 87.41 68.80 13.96 o 8 0 2 31625.12 31866.77 600.19 o 9 0 2 107.66 99.85 26.27 o 10 0 2 19971.79 19360.80 382.56 o 11 0 2 55.04 56.29 19.99 o 12 0 2 8608.64 8121.39 295.44 o 13 0 2 47.87 -3.35 23.86 o 14 0 2 8957.16 8573.16 243.03 o 15 0 2 133.95 217.59 49.92 o 16 0 2 1831.62 1792.58 105.53 o 17 0 2 188.99 329.99 80.33 o -18 1 2 764.03 775.53 70.79 o -17 1 2 21.00 42.26 29.10 o -16 1 2 694.11 684.64 111.95 o -15 1 2 68.10 102.57 25.36 o -14 1 2 588.57 568.04 51.83 o -13 1 2 1.22 15.16 16.02 o -12 1 2 26.44 -2.54 13.23 o -11 1 2 6298.51 6363.50 113.39 o -10 1 2 285.86 269.15 21.26 o -9 1 2 296.49 232.80 20.45 o -8 1 2 218.11 223.27 16.69 o -7 1 2 20511.65 20581.38 297.97 o -6 1 2 7.39 11.97 6.96 o -5 1 2 25801.86 25447.21 358.44 o -4 1 2 204.91 242.50 12.15 o -3 1 2 20536.75 19939.84 359.98 o -2 1 2 3.86 -1.80 4.61 o -1 1 2 67684.43 69366.78 1096.13 o 0 1 2 30.07 27.18 3.50 o 1 1 2 67473.42 68805.73 999.39 o 2 1 2 105.69 116.42 8.06 o 3 1 2 2043.33 2309.43 40.27 o 4 1 2 290.07 327.16 13.71 o 5 1 2 7350.47 7913.87 130.50 o 6 1 2 552.57 607.74 20.23 o 7 1 2 21.71 38.39 8.99 o 8 1 2 811.30 863.57 27.22 o 9 1 2 168.34 175.33 15.41 o 10 1 2 884.45 880.33 31.15 o 11 1 2 2.55 0.17 13.30 o 12 1 2 217.63 223.17 22.93 o 13 1 2 293.47 269.79 28.71 o 14 1 2 732.50 719.78 45.09 o 15 1 2 276.76 238.76 31.40 o 16 1 2 132.01 78.88 26.52 o 17 1 2 505.81 609.56 48.95 o -17 2 2 67.99 77.04 31.39 o -16 2 2 652.98 702.86 52.63 o -15 2 2 54.71 58.72 25.99 o -14 2 2 23.51 17.67 22.14 o -13 2 2 131.77 149.49 21.60 o -12 2 2 298.25 284.45 24.71 o -11 2 2 28.97 20.23 13.31 o -10 2 2 1088.06 1073.05 34.44 o -9 2 2 30.05 18.46 10.45 o -8 2 2 3278.77 3265.68 66.23 o -7 2 2 61.87 64.44 10.76 o -6 2 2 972.74 1063.74 34.83 o -5 2 2 516.05 545.69 33.69 o -4 2 2 284.30 309.43 31.48 o -3 2 2 708.60 687.81 19.74 o -2 2 2 630.30 705.18 16.89 o -1 2 2 34015.54 35947.38 574.34 o 0 2 2 7362.17 8519.40 133.36 o 1 2 2 2302.06 2326.81 36.70 o 2 2 2 3862.61 4205.09 72.25 o 3 2 2 1834.09 1954.36 34.86 o 4 2 2 8270.50 8183.16 123.85 o 5 2 2 401.56 427.59 16.49 o 6 2 2 1246.96 1146.59 35.81 o 7 2 2 254.90 300.06 15.72 o 8 2 2 2417.53 2557.71 53.20 o 9 2 2 250.38 288.00 22.13 o 10 2 2 775.17 778.57 34.95 o 11 2 2 125.94 121.26 21.26 o 12 2 2 329.01 316.52 26.78 o 13 2 2 38.45 26.46 18.44 o 14 2 2 252.92 260.88 31.51 o 15 2 2 21.97 27.77 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