#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205818.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_2205818_Fobs loop_ _publ_author_name 'Lah, Nina' 'Leban, Ivan' _publ_section_title ; Tetrakis(\m-6-ammoniohexanoato-1\kO:2\kO')bis[chlorocopper(II)] dichloride tetrahydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m835 _journal_page_last m837 _journal_volume 61 _journal_year 2005 _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 105.440 _cell_angle_gamma 90.000 _cell_length_a 9.4122 _cell_length_b 12.1852 _cell_length_c 17.5851 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file tk6218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k458 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.23 _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 12425.53 10955.51 213.83 o 4 0 0 14539.85 14522.75 257.29 o 6 0 0 1229.46 1154.31 26.08 o 8 0 0 1011.83 1051.74 34.77 o 10 0 0 46.69 -3.48 20.86 o 2 1 0 3344.70 3480.56 48.54 o 3 1 0 32178.24 28490.90 391.56 o 4 1 0 218.79 209.62 7.92 o 5 1 0 99.02 72.35 15.65 o 6 1 0 1448.42 1451.60 24.58 o 7 1 0 2392.32 2444.74 44.85 o 8 1 0 6.75 11.62 11.63 o 9 1 0 406.38 376.85 19.02 o 10 1 0 7.63 11.27 26.08 o 11 1 0 722.66 765.58 33.79 o 1 2 0 46.91 126.04 10.43 o 2 2 0 2869.57 2878.31 37.12 o 3 2 0 33.95 32.18 4.92 o 4 2 0 12644.52 12122.01 154.24 o 5 2 0 329.60 311.90 13.91 o 6 2 0 665.67 680.65 24.34 o 7 2 0 69.37 67.98 9.83 o 8 2 0 594.66 681.63 20.47 o 9 2 0 760.01 814.48 24.44 o 10 2 0 44.34 52.18 35.64 o 11 2 0 3.72 16.06 28.68 o 1 3 0 7010.02 6310.89 71.41 o 2 3 0 257.55 241.11 5.79 o 3 3 0 647.11 554.81 15.65 o 4 3 0 475.38 422.03 9.16 o 5 3 0 165.28 163.92 7.92 o 6 3 0 474.10 557.48 16.51 o 7 3 0 1510.28 1603.03 32.42 o 8 3 0 423.40 449.79 19.12 o 9 3 0 240.57 218.92 15.33 o 10 3 0 21.06 32.61 17.79 o 11 3 0 656.98 693.53 39.82 o 0 4 0 3652.28 3427.20 51.71 o 1 4 0 3425.44 3246.21 38.05 o 2 4 0 6.29 -4.13 4.47 o 3 4 0 788.75 780.87 13.91 o 4 4 0 6610.83 6441.63 89.98 o 5 4 0 171.37 165.74 7.07 o 6 4 0 4.47 7.90 10.43 o 7 4 0 318.36 293.31 12.11 o 8 4 0 1194.73 1245.08 33.88 o 9 4 0 345.43 359.97 20.25 o 10 4 0 90.87 102.37 30.42 o 11 4 0 201.70 181.23 30.42 o 1 5 0 4558.21 4496.75 78.23 o 2 5 0 489.01 513.94 14.78 o 3 5 0 471.70 474.73 9.16 o 4 5 0 126.86 134.86 6.46 o 5 5 0 470.54 501.14 30.42 o 6 5 0 329.78 356.55 13.04 o 7 5 0 1865.17 1915.48 40.46 o 8 5 0 893.48 835.73 27.81 o 9 5 0 123.58 192.81 22.60 o 10 5 0 152.39 121.92 40.85 o 11 5 0 155.22 113.16 30.84 o 0 6 0 13133.90 13312.22 222.59 o 1 6 0 824.53 761.50 21.73 o 2 6 0 50.98 38.98 6.68 o 3 6 0 6866.72 6774.10 78.64 o 4 6 0 3233.48 3235.45 50.41 o 5 6 0 226.24 246.11 9.97 o 6 6 0 60.05 71.12 8.11 o 7 6 0 512.52 508.05 24.34 o 8 6 0 114.40 128.05 15.94 o 9 6 0 449.69 504.15 36.51 o 10 6 0 94.72 100.41 28.16 o 1 7 0 1807.33 1769.23 26.08 o 2 7 0 22.88 18.02 6.68 o 3 7 0 4462.36 4441.34 62.66 o 4 7 0 0.64 2.78 5.79 o 5 7 0 201.39 187.08 9.33 o 6 7 0 125.35 130.47 9.33 o 7 7 0 194.64 204.66 35.64 o 8 7 0 703.94 788.33 35.50 o 9 7 0 8.61 -7.87 39.11 o 10 7 0 131.43 137.75 35.42 o 0 8 0 605.39 574.16 19.55 o 1 8 0 1133.77 1113.47 31.29 o 2 8 0 855.23 835.46 15.98 o 3 8 0 1651.75 1717.77 28.27 o 4 8 0 13.03 22.19 5.43 o 5 8 0 210.35 232.52 21.73 o 6 8 0 1517.99 1534.91 37.90 o 7 8 0 144.98 163.95 16.55 o 8 8 0 0.84 -20.99 33.90 o 9 8 0 227.58 202.28 33.10 o 10 8 0 19.55 31.27 43.63 o 1 9 0 734.59 728.40 16.56 o 2 9 0 941.13 890.24 30.42 o 3 9 0 599.57 603.47 15.33 o 4 9 0 239.51 235.28 9.97 o 5 9 0 34.80 32.62 20.86 o 6 9 0 62.90 58.87 30.42 o 7 9 0 7.96 23.19 42.59 o 8 9 0 479.83 489.23 38.37 o 9 9 0 7.81 -29.84 30.80 o 0 10 0 78.53 53.02 15.98 o 1 10 0 2313.25 2381.76 43.52 o 2 10 0 4.47 2.61 11.30 o 3 10 0 120.65 115.17 23.47 o 4 10 0 186.29 212.95 10.51 o 5 10 0 1244.18 1268.65 34.71 o 6 10 0 119.79 167.44 26.10 o 7 10 0 18.51 -12.26 27.81 o 8 10 0 8.75 12.62 29.97 o 9 10 0 208.58 173.15 43.39 o 1 11 0 75.72 76.09 11.63 o 2 11 0 1149.91 1234.28 32.92 o 3 11 0 146.35 158.83 13.35 o 4 11 0 1029.02 1022.01 32.63 o 5 11 0 453.66 453.58 58.24 o 6 11 0 525.15 567.42 40.43 o 7 11 0 0.20 55.90 29.48 o 8 11 0 210.12 229.40 163.41 o 0 12 0 635.14 663.42 33.79 o 1 12 0 808.81 770.35 51.28 o 2 12 0 42.37 26.98 15.04 o 3 12 0 295.08 268.25 20.03 o 4 12 0 10.71 38.38 19.06 o 5 12 0 719.00 693.61 41.72 o 6 12 0 3.39 -33.03 33.03 o 7 12 0 0.66 -33.94 33.94 o 1 13 0 0.25 -10.99 17.08 o 2 13 0 1531.06 1601.84 56.36 o 3 13 0 12.76 -5.45 27.47 o 4 13 0 6.10 10.99 50.41 o 5 13 0 14.15 -21.80 31.29 o 6 13 0 391.39 307.00 155.59 o 0 14 0 245.73 330.95 39.28 o 1 14 0 203.72 227.95 33.03 o 2 14 0 12.89 8.69 23.36 o 3 14 0 112.75 45.94 27.33 o 4 14 0 100.99 36.64 38.25 o 5 14 0 276.13 265.85 88.66 o 1 15 0 0.17 0.79 30.19 o 2 15 0 284.75 308.49 41.34 o 3 15 0 5.59 53.66 30.94 o -11 0 1 760.57 752.74 45.20 o -9 0 1 167.47 151.24 19.12 o -7 0 1 473.88 453.73 19.12 o -5 0 1 448.62 505.88 15.65 o -3 0 1 268.43 318.13 10.43 o 3 0 1 6651.15 6851.11 121.69 o 5 0 1 39.73 41.72 10.43 o 7 0 1 6088.56 6183.56 173.84 o 9 0 1 596.29 549.34 34.77 o 11 0 1 844.70 737.09 53.89 o -11 1 1 15.61 -21.49 21.49 o -10 1 1 37.32 35.46 15.33 o -9 1 1 25.52 41.09 13.35 o -8 1 1 2953.33 3069.68 58.97 o -7 1 1 507.43 485.90 13.52 o -6 1 1 300.28 272.68 13.04 o -5 1 1 3.91 -3.48 6.15 o -4 1 1 11301.67 10944.32 142.34 o -3 1 1 724.30 710.83 11.63 o -2 1 1 748.82 831.09 12.29 o 1 1 1 2.81 -0.58 3.11 o 2 1 1 5384.09 5533.49 67.80 o 3 1 1 3555.09 3926.48 48.54 o 4 1 1 13774.44 13176.42 178.45 o 5 1 1 4.89 5.45 9.56 o 6 1 1 14.22 23.40 12.17 o 7 1 1 907.91 842.59 22.13 o 8 1 1 140.23 113.79 12.86 o 9 1 1 5.74 32.16 16.51 o 10 1 1 333.84 306.87 21.49 o 11 1 1 0.21 -4.06 20.25 o -11 2 1 206.98 136.90 27.56 o -10 2 1 3.15 22.74 15.04 o -9 2 1 4.42 18.04 43.46 o -8 2 1 18.82 15.03 10.39 o -7 2 1 1097.80 1213.96 24.49 o -6 2 1 25.25 25.41 8.69 o -5 2 1 50.96 76.96 11.30 o -4 2 1 4063.29 4256.05 55.92 o -3 2 1 7.24 15.74 3.69 o -2 2 1 3748.05 3836.23 49.12 o -1 2 1 1795.96 1660.09 74.75 o 0 2 1 633.36 582.01 59.98 o 1 2 1 5178.17 4682.48 65.76 o 2 2 1 3114.66 3116.13 36.88 o 3 2 1 9719.33 9513.06 115.77 o 4 2 1 339.53 393.75 9.83 o 5 2 1 4.48 20.54 6.68 o 6 2 1 738.43 814.41 48.68 o 7 2 1 2098.31 2036.05 59.11 o 8 2 1 248.42 202.49 24.34 o 9 2 1 102.00 75.95 17.38 o 10 2 1 2.46 5.86 16.56 o 11 2 1 720.26 692.67 96.48 o -11 3 1 302.82 299.94 32.16 o -10 3 1 82.67 76.08 39.11 o -9 3 1 767.98 818.19 28.68 o -8 3 1 1760.58 1758.53 39.34 o -7 3 1 926.24 881.38 21.28 o -6 3 1 1312.29 1352.72 23.76 o -5 3 1 422.81 374.27 12.17 o -4 3 1 4836.29 4661.70 57.74 o -3 3 1 502.61 443.68 8.34 o -2 3 1 1163.78 1182.14 15.98 o -1 3 1 851.49 910.59 19.12 o 0 3 1 25820.54 23646.07 294.99 o 1 3 1 2163.46 2026.35 46.94 o 2 3 1 1873.04 1889.40 25.46 o 3 3 1 5562.28 5360.97 101.70 o 4 3 1 676.68 676.59 12.86 o 5 3 1 138.65 146.04 11.30 o 6 3 1 234.08 238.87 10.86 o 7 3 1 0.33 12.93 13.04 o 8 3 1 173.77 213.46 13.35 o 9 3 1 82.76 59.60 13.52 o 10 3 1 10.08 1.11 15.33 o 11 3 1 61.57 33.90 25.81 o -11 4 1 108.68 111.87 25.01 o -10 4 1 254.98 294.12 26.71 o -9 4 1 0.47 -2.65 19.12 o -8 4 1 931.48 953.49 24.44 o -7 4 1 385.25 449.04 37.38 o -6 4 1 251.66 249.10 9.16 o -5 4 1 5.53 10.43 5.22 o -4 4 1 40.84 61.79 4.88 o -3 4 1 3160.90 3066.20 40.85 o -2 4 1 578.18 485.77 9.16 o -1 4 1 7502.45 7048.26 78.41 o 0 4 1 1728.22 1738.58 26.95 o 1 4 1 145.94 178.19 6.15 o 2 4 1 306.36 333.54 9.16 o 3 4 1 10322.84 9926.36 130.91 o 4 4 1 4170.73 4338.17 86.05 o 5 4 1 534.29 570.35 12.52 o 6 4 1 687.95 687.86 16.29 o 7 4 1 279.92 293.58 14.15 o 8 4 1 1310.58 1359.57 36.01 o 9 4 1 148.43 159.26 17.54 o 10 4 1 82.26 53.02 23.36 o 11 4 1 365.82 456.06 64.32 o -11 5 1 33.78 32.28 66.06 o -10 5 1 3.46 -7.68 28.68 o -9 5 1 606.19 561.32 33.90 o -8 5 1 253.19 258.03 19.12 o -7 5 1 65.89 108.71 18.25 o -6 5 1 645.32 649.49 29.55 o -5 5 1 4155.22 4178.13 56.77 o -4 5 1 2434.10 2534.71 56.50 o -3 5 1 2921.28 3004.47 52.15 o -2 5 1 591.10 592.03 9.83 o -1 5 1 6467.15 6438.34 73.48 o 0 5 1 20019.42 19504.51 223.47 o 1 5 1 9077.53 9175.54 107.42 o 2 5 1 422.15 431.58 13.91 o 3 5 1 2870.36 2939.50 38.36 o 4 5 1 2799.98 2797.34 44.33 o 5 5 1 152.68 156.81 9.33 o 6 5 1 12.71 17.75 13.91 o 7 5 1 29.99 19.12 9.77 o 8 5 1 257.84 238.52 38.25 o 9 5 1 4.50 44.43 19.45 o 10 5 1 130.72 126.37 28.29 o 11 5 1 11.78 -7.51 30.66 o -11 6 1 148.60 47.78 31.39 o -10 6 1 1.48 -24.82 29.57 o -9 6 1 61.61 44.07 23.93 o -8 6 1 327.14 320.96 42.59 o -7 6 1 515.39 507.71 29.55 o -6 6 1 741.30 718.57 22.60 o -5 6 1 366.63 361.06 32.16 o -4 6 1 586.96 600.93 12.86 o -3 6 1 4134.74 4096.25 47.22 o -2 6 1 3018.02 2975.84 46.07 o -1 6 1 7081.92 7151.48 77.99 o 0 6 1 5660.12 5696.40 62.66 o 1 6 1 3049.10 3217.49 37.36 o 2 6 1 5084.17 4920.40 56.68 o 3 6 1 3011.07 3020.08 37.36 o 4 6 1 5553.91 5589.06 132.12 o 5 6 1 50.39 60.01 22.60 o 6 6 1 93.59 102.40 9.90 o 7 6 1 415.59 424.31 23.47 o 8 6 1 1101.76 1114.00 39.56 o 9 6 1 9.92 28.20 37.38 o 10 6 1 308.65 280.29 36.01 o -10 7 1 21.69 35.42 32.19 o -9 7 1 290.99 280.40 33.90 o -8 7 1 824.86 808.24 70.41 o -7 7 1 335.66 324.06 33.03 o -6 7 1 20.96 26.18 9.16 o -5 7 1 2564.05 2614.03 45.04 o -4 7 1 1410.87 1428.34 22.12 o -3 7 1 3807.06 3917.27 53.38 o -2 7 1 5.09 0.19 5.43 o -1 7 1 7367.73 7329.76 91.52 o 0 7 1 2488.33 2437.82 32.99 o 1 7 1 5590.85 5404.14 66.35 o 2 7 1 486.98 524.08 13.04 o 3 7 1 20.04 19.99 7.07 o 4 7 1 1461.33 1449.06 24.49 o 5 7 1 1514.29 1574.39 29.65 o 6 7 1 1472.34 1454.66 89.53 o 7 7 1 186.62 164.21 21.73 o 8 7 1 212.87 206.92 20.36 o 9 7 1 31.01 12.49 90.40 o 10 7 1 200.44 158.53 34.11 o -10 8 1 20.63 25.28 61.71 o -9 8 1 169.75 190.64 38.17 o -8 8 1 432.65 447.00 35.43 o -7 8 1 567.19 592.39 52.15 o -6 8 1 67.78 73.96 9.59 o -5 8 1 1012.36 1046.16 22.97 o -4 8 1 386.09 396.25 8.94 o -3 8 1 788.35 826.63 18.25 o -2 8 1 1018.99 1040.57 18.44 o -1 8 1 32.42 38.56 7.38 o 0 8 1 1947.01 2051.67 29.50 o 1 8 1 1713.91 1706.98 53.89 o 2 8 1 3875.82 3832.95 69.54 o 3 8 1 982.13 1009.46 21.73 o 4 8 1 502.66 527.06 13.78 o 5 8 1 67.65 79.64 14.78 o 6 8 1 299.00 305.50 77.36 o 7 8 1 746.05 743.11 32.53 o 8 8 1 623.85 680.92 47.81 o 9 8 1 7.82 37.35 34.09 o 10 8 1 112.78 61.12 122.56 o -9 9 1 417.46 398.48 118.21 o -8 9 1 14.79 -8.47 46.07 o -7 9 1 201.18 230.85 22.40 o -6 9 1 144.45 117.83 27.81 o -5 9 1 385.39 419.76 20.03 o -4 9 1 9.85 7.27 6.04 o -3 9 1 797.82 830.41 31.29 o -2 9 1 8.96 -4.35 9.83 o -1 9 1 450.31 461.39 26.95 o 0 9 1 1.73 0.00 8.60 o 1 9 1 756.07 736.99 34.77 o 2 9 1 333.66 332.05 12.29 o 3 9 1 892.27 856.42 19.02 o 4 9 1 466.47 456.48 14.60 o 5 9 1 693.14 725.53 21.22 o 6 9 1 501.11 485.36 25.83 o 7 9 1 6.65 -24.34 24.34 o 8 9 1 127.37 176.15 28.16 o 9 9 1 261.60 235.79 75.62 o -9 10 1 171.51 88.01 33.88 o -8 10 1 67.18 106.25 36.57 o -7 10 1 28.50 -4.61 29.55 o -6 10 1 822.38 931.86 41.11 o -5 10 1 119.62 97.99 18.25 o -4 10 1 276.19 261.65 11.57 o -3 10 1 200.96 196.80 11.63 o -2 10 1 24.35 6.84 9.16 o -1 10 1 232.78 222.78 13.04 o 0 10 1 342.25 347.92 18.25 o 1 10 1 691.21 671.84 18.32 o 2 10 1 319.23 346.04 18.25 o 3 10 1 10.55 3.91 10.43 o 4 10 1 616.07 586.12 17.89 o 5 10 1 29.62 37.26 9.47 o 6 10 1 730.01 829.00 102.57 o 7 10 1 21.25 -15.13 44.33 o 8 10 1 731.76 659.28 45.20 o -8 11 1 45.35 99.52 37.79 o -7 11 1 51.75 49.67 24.72 o -6 11 1 8.02 45.56 24.74 o -5 11 1 232.26 209.77 29.03 o -4 11 1 43.21 23.38 19.12 o -3 11 1 401.32 401.03 19.02 o -2 11 1 38.10 68.01 12.86 o -1 11 1 281.98 308.46 14.10 o 0 11 1 6.37 11.53 11.25 o 1 11 1 766.94 767.38 24.22 o 2 11 1 242.87 198.92 32.16 o 3 11 1 765.87 759.13 24.49 o 4 11 1 56.60 54.27 10.71 o 5 11 1 580.53 598.23 29.30 o 6 11 1 414.25 436.44 83.44 o 7 11 1 9.42 -12.17 33.03 o 8 11 1 2.58 -23.54 31.95 o -7 12 1 8.70 119.77 91.27 o -6 12 1 334.92 304.92 36.59 o -5 12 1 0.07 -27.39 27.39 o -4 12 1 24.55 45.20 18.66 o -3 12 1 667.07 679.87 31.33 o -2 12 1 1213.60 1226.28 57.37 o -1 12 1 40.79 57.99 29.55 o 0 12 1 8.73 -7.37 12.86 o 1 12 1 119.48 119.81 15.33 o 2 12 1 1508.74 1485.24 48.99 o 3 12 1 65.04 37.81 17.08 o 4 12 1 151.51 153.97 36.51 o 5 12 1 106.25 160.80 24.15 o 6 12 1 683.87 651.42 46.94 o 7 12 1 303.89 298.48 62.58 o -6 13 1 94.89 98.53 58.24 o -5 13 1 395.40 444.07 40.79 o -4 13 1 86.03 85.47 28.68 o -3 13 1 259.86 301.51 48.68 o -2 13 1 25.70 72.50 27.81 o -1 13 1 70.77 53.33 39.11 o 0 13 1 1.57 -10.79 14.60 o 1 13 1 1470.36 1357.66 47.75 o 2 13 1 277.27 274.88 26.71 o 3 13 1 0.60 -10.24 22.52 o 4 13 1 6.46 -10.22 46.94 o 5 13 1 812.41 780.00 78.23 o 6 13 1 54.64 49.78 41.00 o -5 14 1 1.76 30.05 46.07 o -4 14 1 13.99 73.79 38.25 o -3 14 1 46.76 70.71 100.83 o -2 14 1 1315.27 1401.36 103.44 o -1 14 1 8.03 17.98 40.85 o 0 14 1 90.84 110.80 22.52 o 1 14 1 0.51 -17.90 35.64 o 2 14 1 665.95 688.29 42.40 o 3 14 1 6.82 26.18 35.64 o 4 14 1 83.81 66.38 29.03 o 5 14 1 52.24 70.12 45.20 o -3 15 1 67.58 3.51 39.11 o -2 15 1 21.57 59.77 51.28 o -1 15 1 28.24 7.42 25.26 o 0 15 1 49.74 44.29 24.49 o 1 15 1 270.43 296.56 44.05 o 2 15 1 53.81 59.13 32.49 o 3 15 1 5.37 25.21 32.45 o -12 0 2 573.54 455.47 90.40 o -10 0 2 67.35 67.80 20.86 o -8 0 2 1050.13 1058.70 33.03 o -6 0 2 874.77 1023.93 26.08 o -4 0 2 20096.13 17834.44 359.85 o -2 0 2 1012.23 938.75 15.65 o 2 0 2 2694.99 2889.25 60.84 o 4 0 2 2365.10 2525.92 50.41 o 6 0 2 59.25 109.52 13.91 o 8 0 2 529.60 427.65 24.34 o 10 0 2 344.29 292.05 31.29 o -11 1 2 3.13 -15.83 22.72 o -10 1 2 0.32 -3.30 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