#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013743.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_2013743_Fobs loop_ _publ_author_name 'Leaver, Stewart A.' 'Kilner, Colin A.' 'Halcrow, Malcolm A.' _publ_section_title ; Di-\m-hydroxo-bis({bis[2-(2-pyridyl)ethyl]amine-\k^3^N}copper(II)) dichloride hexahydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m1 _journal_page_last m3 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.432 _cell_angle_beta 82.257 _cell_angle_gamma 77.946 _cell_length_a 9.2875 _cell_length_b 9.9802 _cell_length_c 10.9261 _exptl_crystal_F_000 414.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bm1551Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sl12301' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.99 _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 2 0 0 1422.82 1580.47 48.72 o 3 0 0 722.16 804.28 18.93 o 4 0 0 470.89 426.76 13.58 o 5 0 0 1899.96 2056.98 45.41 o 6 0 0 56.62 50.67 1.40 o 7 0 0 61.67 74.49 2.61 o 8 0 0 35.39 41.50 3.60 o 9 0 0 39.07 44.40 2.36 o 10 0 0 406.44 383.51 18.98 o 11 0 0 129.15 130.75 10.62 o -11 1 0 62.78 63.62 6.16 o -10 1 0 158.40 155.83 7.12 o -9 1 0 10.09 13.03 1.09 o -8 1 0 4.02 4.16 0.75 o -7 1 0 3.80 3.25 0.94 o -6 1 0 9.40 8.19 0.78 o -5 1 0 45.42 48.60 2.24 o -4 1 0 2117.53 2230.04 52.18 o -3 1 0 896.98 825.18 18.10 o -2 1 0 3497.38 3691.50 85.01 o -1 1 0 4457.36 3309.23 334.03 o 1 1 0 107.28 12.82 16.56 o 3 1 0 282.62 264.43 7.54 o 4 1 0 3.87 5.30 0.81 o 5 1 0 837.24 839.08 17.76 o 6 1 0 195.55 193.34 4.21 o 7 1 0 1275.47 1359.75 32.49 o 8 1 0 207.13 219.84 5.60 o 9 1 0 508.76 547.82 15.28 o 10 1 0 125.82 105.67 3.70 o 11 1 0 1.91 4.47 1.56 o -11 2 0 76.11 72.47 4.81 o -10 2 0 6.88 4.22 1.76 o -9 2 0 0.20 1.19 1.70 o -8 2 0 14.27 14.94 1.23 o -7 2 0 0.99 1.66 0.69 o -6 2 0 28.89 26.33 0.97 o -5 2 0 787.01 767.17 17.52 o -4 2 0 1652.74 1625.01 32.28 o -2 2 0 3055.38 2630.35 79.40 o 0 2 0 640.21 562.21 17.77 o 2 2 0 6247.39 6137.17 151.31 o 3 2 0 603.14 628.20 13.55 o 4 2 0 156.91 135.53 3.02 o 5 2 0 817.59 778.29 20.26 o 6 2 0 299.31 273.67 7.33 o 7 2 0 606.21 562.41 15.79 o 8 2 0 278.79 318.28 8.57 o 9 2 0 362.92 330.55 19.97 o 10 2 0 0.47 0.56 1.22 o 11 2 0 12.50 13.73 1.68 o -10 3 0 37.58 39.88 2.78 o -9 3 0 8.06 10.03 1.67 o -8 3 0 7.51 9.47 0.96 o -7 3 0 150.20 159.64 5.63 o -6 3 0 543.15 585.21 15.82 o -5 3 0 1179.38 1235.30 31.76 o -4 3 0 1274.93 1204.43 35.29 o -3 3 0 900.22 867.40 23.81 o -2 3 0 223.88 239.81 5.09 o -1 3 0 199.74 198.69 4.28 o 0 3 0 1564.75 1574.65 45.83 o 1 3 0 934.93 1066.93 22.69 o 2 3 0 33.90 28.18 0.76 o 3 3 0 708.00 746.56 18.02 o 4 3 0 6471.17 6578.44 154.33 o 5 3 0 1563.45 1459.48 47.66 o 6 3 0 2464.78 2497.67 77.09 o 7 3 0 507.66 461.39 14.88 o 8 3 0 5.68 5.17 2.14 o 9 3 0 0.12 2.25 1.20 o 10 3 0 284.53 279.52 15.09 o 11 3 0 136.10 122.72 7.99 o -10 4 0 60.26 62.98 3.54 o -9 4 0 184.76 180.98 8.71 o -8 4 0 157.49 145.32 8.78 o -7 4 0 570.90 577.95 14.30 o -6 4 0 530.11 547.15 14.26 o -5 4 0 68.45 62.60 2.65 o -4 4 0 11.07 13.82 1.03 o -3 4 0 214.46 243.27 5.61 o -2 4 0 444.39 435.97 13.97 o -1 4 0 41.00 35.58 1.10 o 0 4 0 736.89 740.67 18.44 o 1 4 0 819.04 859.36 16.39 o 2 4 0 4878.29 4697.56 103.71 o 3 4 0 1169.20 1117.68 21.77 o 4 4 0 811.39 699.16 15.70 o 5 4 0 1472.12 1474.64 27.96 o 6 4 0 168.84 174.02 3.88 o 7 4 0 25.73 23.06 1.13 o 8 4 0 11.41 15.54 0.89 o 9 4 0 62.22 62.26 2.29 o 10 4 0 122.25 111.76 9.65 o 11 4 0 114.10 129.93 9.58 o -9 5 0 98.71 91.77 4.17 o -8 5 0 110.08 114.97 4.52 o -7 5 0 685.29 703.53 23.82 o -6 5 0 2.80 1.17 0.74 o -5 5 0 38.77 43.23 1.69 o -4 5 0 77.28 78.77 1.90 o -3 5 0 69.64 62.27 2.14 o -2 5 0 145.01 163.47 3.79 o -1 5 0 41.33 32.23 1.28 o 0 5 0 360.17 347.33 10.18 o 1 5 0 2477.21 2599.66 53.68 o 2 5 0 2628.21 2503.64 84.97 o 3 5 0 5329.76 5442.21 149.92 o 4 5 0 1913.09 1960.10 46.24 o 5 5 0 148.33 153.28 5.85 o 6 5 0 246.73 256.68 5.42 o 7 5 0 520.28 548.94 16.16 o 8 5 0 267.11 258.40 7.18 o 9 5 0 309.31 316.78 12.77 o 10 5 0 23.77 21.61 3.32 o 11 5 0 62.40 58.17 10.14 o -9 6 0 65.59 63.18 5.30 o -8 6 0 88.40 82.41 15.06 o -7 6 0 4.94 6.39 1.16 o -6 6 0 168.14 162.95 7.24 o -5 6 0 197.60 181.62 4.62 o -4 6 0 32.41 31.62 1.71 o -3 6 0 420.51 415.96 10.05 o -2 6 0 308.25 333.92 9.66 o -1 6 0 814.04 822.11 19.50 o 0 6 0 768.20 776.26 20.04 o 1 6 0 757.15 708.12 28.77 o 2 6 0 1564.82 1572.56 33.94 o 3 6 0 17.42 20.35 1.15 o 4 6 0 29.68 28.45 1.26 o 5 6 0 31.09 34.51 1.71 o 6 6 0 2.05 2.74 1.06 o 7 6 0 447.29 442.72 11.80 o 8 6 0 237.94 241.73 7.72 o 9 6 0 221.65 197.92 10.80 o 10 6 0 160.67 151.92 7.71 o 11 6 0 120.82 123.36 7.05 o -8 7 0 4.87 7.18 3.24 o -7 7 0 56.28 46.46 4.35 o -6 7 0 96.75 90.20 5.00 o -5 7 0 87.34 83.93 2.92 o -4 7 0 22.00 20.81 1.03 o -3 7 0 544.79 555.32 15.03 o -2 7 0 753.28 780.97 18.81 o -1 7 0 1286.77 1320.52 35.78 o 0 7 0 921.39 1010.39 25.30 o 1 7 0 124.83 123.39 6.47 o 2 7 0 63.29 60.29 1.76 o 3 7 0 449.72 479.62 10.37 o 4 7 0 852.33 901.58 21.93 o 5 7 0 536.91 579.30 15.08 o 6 7 0 3.00 2.21 1.35 o 7 7 0 66.20 71.50 2.37 o 8 7 0 53.68 48.18 3.38 o 9 7 0 180.80 180.07 6.42 o 10 7 0 54.83 43.31 2.74 o -7 8 0 143.26 137.44 9.30 o -6 8 0 107.50 101.09 5.45 o -5 8 0 45.48 46.70 3.83 o -4 8 0 182.85 193.24 7.69 o -3 8 0 361.85 361.41 15.64 o -2 8 0 184.58 194.45 5.75 o -1 8 0 195.20 188.58 5.51 o 0 8 0 43.85 41.86 1.54 o 1 8 0 73.03 78.63 3.86 o 2 8 0 36.62 36.99 2.04 o 3 8 0 367.40 383.35 9.90 o 4 8 0 403.60 430.49 12.06 o 5 8 0 3.10 4.56 1.13 o 6 8 0 189.93 174.54 10.09 o 7 8 0 932.04 876.94 34.58 o 8 8 0 155.84 134.70 6.40 o 9 8 0 0.47 0.65 1.58 o -5 9 0 158.64 146.50 11.99 o -4 9 0 233.02 206.51 17.20 o -3 9 0 40.62 41.82 3.47 o -2 9 0 9.40 9.91 1.06 o -1 9 0 220.43 218.63 7.93 o 0 9 0 429.70 433.12 17.83 o 1 9 0 355.18 350.42 16.83 o 2 9 0 263.71 275.36 13.73 o 3 9 0 106.78 122.63 4.11 o 4 9 0 26.31 35.49 1.63 o 5 9 0 6.32 3.32 1.36 o 6 9 0 397.49 405.58 27.02 o 7 9 0 43.22 46.05 3.66 o 8 9 0 96.81 83.94 6.03 o -4 10 0 35.18 35.54 3.75 o -3 10 0 19.54 16.44 1.96 o -2 10 0 164.64 140.91 13.96 o -1 10 0 345.46 364.17 42.45 o 0 10 0 222.99 204.12 22.01 o 1 10 0 74.64 71.98 4.45 o 2 10 0 57.02 49.10 2.30 o 3 10 0 97.44 82.75 5.73 o 4 10 0 194.40 225.74 18.95 o 5 10 0 76.58 92.21 9.52 o 6 10 0 207.94 227.00 21.00 o 7 10 0 0.13 3.08 3.46 o -1 11 0 57.33 55.26 4.54 o 0 11 0 160.50 154.35 14.53 o 1 11 0 73.44 66.83 4.08 o 2 11 0 69.39 72.31 9.22 o 3 11 0 26.25 24.65 4.77 o 4 11 0 0.11 2.69 3.81 o 5 11 0 13.70 9.39 3.48 o -3 -11 1 0.69 -0.14 2.30 o -2 -11 1 181.23 176.13 9.52 o -1 -11 1 232.33 234.52 23.56 o 0 -11 1 146.82 130.46 35.21 o -6 -10 1 4.88 7.57 4.28 o -5 -10 1 52.38 73.18 5.40 o -4 -10 1 273.79 319.37 20.93 o -3 -10 1 182.17 182.91 17.17 o -2 -10 1 244.87 278.95 25.61 o -1 -10 1 109.89 107.90 8.86 o 0 -10 1 12.35 13.60 3.11 o 1 -10 1 2.15 2.58 2.09 o 2 -10 1 0.05 1.45 1.50 o 3 -10 1 28.80 27.37 6.46 o -8 -9 1 22.20 24.12 2.75 o -7 -9 1 10.76 8.17 2.74 o -6 -9 1 134.11 139.35 13.25 o -5 -9 1 151.92 165.52 8.13 o -4 -9 1 461.33 491.95 18.23 o -3 -9 1 435.30 458.66 22.01 o -2 -9 1 131.57 135.55 5.87 o -1 -9 1 31.92 31.33 2.36 o 0 -9 1 108.57 119.62 5.84 o 1 -9 1 38.84 44.18 2.11 o 2 -9 1 0.37 2.33 1.14 o 3 -9 1 5.86 3.80 2.11 o 4 -9 1 96.62 93.81 5.69 o 5 -9 1 110.93 99.74 5.08 o -9 -8 1 1.38 -1.66 1.80 o -8 -8 1 122.50 113.53 5.56 o -7 -8 1 682.35 688.51 67.72 o -6 -8 1 274.06 273.98 12.92 o -5 -8 1 273.26 283.77 11.40 o -4 -8 1 275.32 279.91 7.36 o -3 -8 1 18.27 17.83 1.45 o -2 -8 1 331.16 344.18 9.22 o -1 -8 1 26.92 27.64 1.50 o 0 -8 1 45.10 39.21 1.50 o 1 -8 1 76.52 82.79 2.49 o 2 -8 1 169.20 158.10 4.05 o 3 -8 1 242.74 228.07 7.54 o 4 -8 1 110.87 107.03 5.35 o 5 -8 1 190.94 197.65 15.41 o 6 -8 1 113.99 107.67 7.04 o -10 -7 1 0.72 -0.35 4.58 o -9 -7 1 80.89 72.38 4.75 o -8 -7 1 182.09 172.49 10.87 o -7 -7 1 665.98 704.19 35.19 o -6 -7 1 104.95 108.63 4.69 o -5 -7 1 523.11 541.18 15.38 o -4 -7 1 17.47 16.55 1.47 o -3 -7 1 28.77 36.06 1.44 o -2 -7 1 666.85 716.72 20.23 o -1 -7 1 86.39 106.15 5.11 o 0 -7 1 402.27 414.04 10.19 o 1 -7 1 264.59 274.93 8.31 o 2 -7 1 305.69 282.89 7.92 o 3 -7 1 736.60 718.32 19.28 o 4 -7 1 322.65 320.50 10.56 o 5 -7 1 190.40 187.73 9.61 o 6 -7 1 0.72 0.48 1.33 o 7 -7 1 6.62 4.00 1.52 o -10 -6 1 104.41 88.12 5.35 o -9 -6 1 477.19 471.33 29.93 o -8 -6 1 680.68 671.24 29.36 o -7 -6 1 307.10 301.72 8.52 o -6 -6 1 415.64 446.45 27.71 o -5 -6 1 22.45 23.36 1.77 o -4 -6 1 251.36 258.46 6.53 o -3 -6 1 562.06 567.86 13.65 o -2 -6 1 305.66 319.91 9.90 o -1 -6 1 22.88 27.38 1.75 o 0 -6 1 691.02 691.01 20.84 o 1 -6 1 781.57 802.54 26.91 o 2 -6 1 1089.81 1116.31 27.27 o 3 -6 1 93.03 104.24 4.01 o 4 -6 1 3.28 1.84 0.72 o 5 -6 1 11.50 10.49 0.99 o 6 -6 1 0.53 0.68 1.05 o 7 -6 1 149.40 148.54 6.72 o 8 -6 1 98.09 92.18 5.85 o -11 -5 1 123.24 128.06 12.03 o -10 -5 1 78.67 85.59 6.94 o -9 -5 1 164.80 170.98 7.39 o -8 -5 1 187.22 199.97 11.30 o -7 -5 1 34.65 34.86 3.20 o -6 -5 1 202.57 209.78 6.07 o -5 -5 1 3.91 5.90 1.27 o -4 -5 1 652.11 694.65 17.16 o -3 -5 1 2116.73 2176.48 98.89 o -2 -5 1 1795.30 1754.75 42.84 o -1 -5 1 2731.11 2865.47 78.53 o 0 -5 1 2271.61 2275.92 73.32 o 1 -5 1 41.04 57.47 1.99 o 2 -5 1 0.79 3.51 1.20 o 3 -5 1 822.97 837.30 23.23 o 4 -5 1 121.82 121.09 2.65 o 5 -5 1 195.25 184.97 5.47 o 6 -5 1 72.04 62.12 2.94 o 7 -5 1 420.73 401.22 12.51 o 8 -5 1 4.03 4.37 1.47 o 9 -5 1 172.48 156.85 11.56 o -11 -4 1 72.38 81.31 14.64 o -10 -4 1 88.76 107.41 4.98 o -9 -4 1 0.23 -2.19 2.19 o -8 -4 1 25.35 27.68 1.56 o -7 -4 1 234.28 231.34 6.93 o -6 -4 1 60.94 68.82 2.07 o -5 -4 1 122.18 128.32 7.38 o -4 -4 1 4.84 4.52 0.84 o -3 -4 1 1519.06 1508.59 34.81 o -2 -4 1 1030.53 982.61 32.68 o -1 -4 1 2963.99 2901.59 82.26 o 0 -4 1 383.54 356.91 10.58 o 1 -4 1 401.69 468.78 11.31 o 2 -4 1 934.89 836.98 17.34 o 3 -4 1 3266.22 3439.32 83.61 o 4 -4 1 493.02 462.83 15.44 o 5 -4 1 413.02 418.61 9.03 o 6 -4 1 118.66 132.75 5.05 o 7 -4 1 639.23 625.88 18.14 o 8 -4 1 8.36 9.07 1.35 o 9 -4 1 232.63 235.06 18.47 o 10 -4 1 41.43 42.41 6.89 o -11 -3 1 42.44 46.57 3.81 o -10 -3 1 8.63 11.99 1.74 o -9 -3 1 13.73 11.85 1.51 o -8 -3 1 1.14 1.49 1.23 o -7 -3 1 48.49 61.74 3.27 o -6 -3 1 106.16 105.95 2.74 o -5 -3 1 1938.38 2036.50 42.04 o -4 -3 1 4400.03 4425.34 97.35 o -3 -3 1 4937.59 4848.09 107.86 o -2 -3 1 155.37 194.52 4.85 o -1 -3 1 180.00 180.11 3.49 o 0 -3 1 5184.07 4912.61 129.66 o 1 -3 1 4689.53 4530.51 161.87 o 2 -3 1 2674.19 2501.77 59.53 o 3 -3 1 317.12 276.51 8.25 o 4 -3 1 88.18 83.18 3.49 o 5 -3 1 280.77 281.26 6.33 o 6 -3 1 1162.33 1176.66 27.31 o 7 -3 1 151.79 156.14 4.85 o 8 -3 1 30.88 33.56 1.73 o 9 -3 1 55.19 54.76 1.99 o 10 -3 1 0.68 3.50 2.14 o -11 -2 1 31.96 32.15 3.98 o -10 -2 1 0.76 4.69 1.73 o -9 -2 1 25.46 29.93 2.43 o -8 -2 1 4.54 9.66 1.12 o -7 -2 1 220.38 217.92 7.05 o -6 -2 1 1189.30 1254.65 25.72 o -5 -2 1 1186.70 1177.02 42.39 o -4 -2 1 1850.80 1818.15 39.84 o -3 -2 1 102.14 95.66 2.83 o -2 -2 1 459.83 577.51 14.53 o -1 -2 1 5517.74 5656.94 155.11 o 0 -2 1 5242.87 5070.32 315.38 o 1 -2 1 1188.00 1124.51 33.27 o 2 -2 1 6378.34 6545.93 179.87 o 3 -2 1 674.54 685.11 20.64 o 4 -2 1 1714.25 1663.15 37.43 o 5 -2 1 126.09 113.10 2.43 o 6 -2 1 1128.21 1159.74 29.72 o 7 -2 1 39.16 47.80 2.19 o 8 -2 1 4.78 4.18 1.08 o 9 -2 1 183.60 181.98 6.06 o 10 -2 1 185.69 172.12 5.60 o 11 -2 1 150.10 136.87 20.74 o -11 -1 1 81.63 86.00 8.75 o -10 -1 1 275.86 254.29 13.50 o -9 -1 1 68.67 75.77 3.60 o -8 -1 1 67.50 81.22 2.94 o -7 -1 1 395.91 415.99 9.49 o -6 -1 1 1076.78 1120.35 31.07 o -5 -1 1 326.89 329.04 9.77 o -4 -1 1 262.25 261.91 8.33 o -3 -1 1 2066.20 2041.70 69.97 o -1 -1 1 2647.22 2253.60 69.88 o 0 -1 1 4320.17 3727.95 375.49 o 1 -1 1 1389.81 1234.23 78.17 o 2 -1 1 477.62 394.17 13.69 o 3 -1 1 8.71 9.36 1.24 o 4 -1 1 1187.46 1129.28 25.11 o 5 -1 1 452.18 509.51 10.81 o 6 -1 1 3.90 5.25 0.91 o 7 -1 1 412.40 419.35 10.12 o 8 -1 1 149.59 156.07 4.52 o 9 -1 1 394.85 379.53 19.17 o 10 -1 1 125.30 119.77 4.68 o 11 -1 1 175.86 167.59 10.01 o -11 0 1 69.90 59.10 5.84 o -10 0 1 142.05 126.24 4.73 o -9 0 1 125.21 143.10 3.89 o -8 0 1 583.16 588.75 13.29 o -7 0 1 510.33 569.82 11.40 o -6 0 1 11.21 16.97 0.82 o -5 0 1 15.32 10.68 1.47 o -4 0 1 3710.20 3969.19 80.21 o -3 0 1 1378.24 1286.33 36.75 o -1 0 1 3387.35 2968.55 695.86 o 1 0 1 323.27 141.12 97.65 o 2 0 1 2293.79 2047.26 51.77 o 3 0 1 3870.03 3990.80 101.95 o 4 0 1 38.59 58.22 1.74 o 5 0 1 2430.68 2521.93 67.50 o 6 0 1 1184.80 1204.29 42.21 o 7 0 1 1427.40 1461.19 31.07 o 8 0 1 589.91 573.56 14.87 o 9 0 1 271.25 285.29 8.47 o 10 0 1 54.62 51.90 3.11 o 11 0 1 0.66 -1.16 3.39 o -11 1 1 128.86 124.13 6.78 o -10 1 1 209.50 199.94 8.42 o -9 1 1 38.68 43.76 2.64 o -8 1 1 9.48 11.20 0.78 o -7 1 1 43.14 51.94 2.02 o -6 1 1 150.78 149.64 4.01 o -5 1 1 950.54 992.40 19.97 o -4 1 1 1539.47 1623.72 30.02 o -3 1 1 57.09 57.26 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