#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217562.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_2217562_Fobs loop_ _publ_author_name 'Du, Zhong-Xiang' 'Qin, Jian-Hua' 'Wang, Jian-Ge' _publ_section_title ; Di-\m-chlorido-bis{[2-(2-pyridylmethylamino)ethanesulfonato-\k^3^N,N',O]copper(II)} ; _journal_coeditor_code IM2051 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m341 _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 103.773 _cell_angle_beta 98.118 _cell_angle_gamma 113.043 _cell_length_a 8.2944 _cell_length_b 8.3621 _cell_length_c 9.1098 _exptl_crystal_F_000 318.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file im2051Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.39 _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 8139.14 7963.47 105.34 o 2 0 0 626.08 715.44 5.54 o 3 0 0 1146.85 1153.63 10.52 o 4 0 0 2548.89 2595.27 32.65 o 5 0 0 901.91 857.15 8.98 o 6 0 0 22.50 21.26 2.52 o 7 0 0 333.00 322.70 9.53 o 8 0 0 496.28 473.93 12.76 o 9 0 0 315.28 298.16 10.58 o -9 1 0 81.71 83.57 5.43 o -8 1 0 0.92 -0.03 1.31 o -7 1 0 310.03 305.53 9.00 o -6 1 0 769.63 749.83 14.44 o -5 1 0 755.60 789.43 21.06 o -4 1 0 236.77 250.13 4.02 o -3 1 0 135.90 132.70 3.10 o -2 1 0 866.20 951.09 8.97 o -1 1 0 48.08 48.35 1.39 o 0 1 0 576.73 631.54 9.16 o 1 1 0 362.07 338.26 5.54 o 2 1 0 77.78 95.64 3.07 o 3 1 0 1.15 1.99 0.87 o 4 1 0 6.65 4.23 0.66 o 5 1 0 100.98 113.45 2.71 o 6 1 0 420.98 430.62 10.89 o 7 1 0 145.14 142.94 6.46 o 8 1 0 42.69 36.72 3.91 o 9 1 0 19.05 16.35 3.07 o -10 2 0 30.97 27.85 3.70 o -9 2 0 107.33 93.54 5.64 o -8 2 0 1274.69 1238.59 22.81 o -7 2 0 372.52 379.18 10.13 o -6 2 0 3.56 2.31 1.17 o -5 2 0 10.27 21.36 1.33 o -4 2 0 1363.65 1286.77 12.74 o -3 2 0 6185.88 6328.10 45.59 o -2 2 0 419.06 474.16 7.97 o -1 2 0 131.98 153.30 3.31 o 0 2 0 25086.87 26244.08 415.27 o 1 2 0 16174.39 16466.96 207.74 o 2 2 0 647.97 619.57 10.39 o 3 2 0 17.74 10.68 1.55 o 4 2 0 889.92 981.02 10.54 o 5 2 0 215.91 237.24 4.42 o 6 2 0 205.01 204.85 7.53 o 7 2 0 281.92 266.77 9.37 o 8 2 0 176.01 175.85 8.03 o -10 3 0 463.97 443.80 13.25 o -9 3 0 313.00 302.15 10.08 o -8 3 0 350.53 346.46 6.49 o -7 3 0 319.21 319.59 5.76 o -6 3 0 810.24 799.96 20.07 o -5 3 0 2066.77 2101.46 19.96 o -4 3 0 1444.90 1449.68 14.05 o -3 3 0 1825.60 1729.22 20.96 o -2 3 0 132.31 114.51 3.36 o -1 3 0 1494.68 1595.83 21.26 o 0 3 0 2299.79 2539.65 32.65 o 1 3 0 890.97 862.98 13.39 o 2 3 0 796.06 785.26 13.07 o 3 3 0 21.53 25.33 2.49 o 4 3 0 229.28 222.54 7.06 o 5 3 0 443.15 475.41 7.16 o 6 3 0 3.83 7.35 2.18 o 7 3 0 55.51 54.17 4.65 o -10 4 0 268.95 257.84 9.87 o -9 4 0 121.99 129.08 4.04 o -8 4 0 329.50 304.62 6.51 o -7 4 0 533.86 510.00 7.48 o -6 4 0 2.52 4.47 0.83 o -5 4 0 797.22 836.78 9.59 o -4 4 0 31.61 24.90 4.21 o -3 4 0 1087.42 1100.80 16.80 o -2 4 0 338.27 354.54 7.30 o -1 4 0 0.97 2.07 0.92 o 0 4 0 1349.77 1473.28 21.23 o 1 4 0 3690.44 3827.47 48.98 o 2 4 0 308.04 283.38 7.22 o 3 4 0 222.57 187.08 6.30 o 4 4 0 99.12 106.40 5.25 o 5 4 0 0.78 2.32 0.96 o 6 4 0 16.44 14.91 2.97 o 7 4 0 77.26 74.51 5.77 o -10 5 0 255.57 260.44 10.21 o -9 5 0 369.88 374.35 11.68 o -8 5 0 632.56 617.76 9.07 o -7 5 0 620.00 623.41 8.70 o -6 5 0 602.58 593.52 7.97 o -5 5 0 211.43 209.48 5.64 o -4 5 0 1760.77 1780.56 17.34 o -3 5 0 2651.91 2540.96 34.15 o -2 5 0 466.60 449.44 9.05 o -1 5 0 307.43 356.40 8.16 o 0 5 0 740.02 726.34 13.02 o 1 5 0 2011.32 1988.24 28.66 o 2 5 0 536.23 519.41 11.18 o 3 5 0 2.87 2.70 1.55 o 4 5 0 20.00 19.20 1.96 o 5 5 0 200.85 227.53 5.44 o 6 5 0 178.48 205.59 9.00 o -10 6 0 82.59 94.36 6.35 o -9 6 0 536.08 558.47 14.83 o -8 6 0 102.47 101.84 5.64 o -7 6 0 99.54 94.51 5.09 o -6 6 0 27.70 26.57 5.17 o -5 6 0 404.10 401.67 6.11 o -4 6 0 251.63 272.44 7.43 o -3 6 0 0.28 0.84 1.02 o -2 6 0 6.97 6.51 1.73 o -1 6 0 47.82 63.52 3.83 o 0 6 0 289.89 261.94 7.48 o 1 6 0 99.35 94.20 4.59 o 2 6 0 0.35 -0.76 1.23 o 3 6 0 74.37 59.68 4.28 o 4 6 0 60.57 60.61 3.25 o 5 6 0 0.78 0.94 1.19 o -10 7 0 85.52 90.29 6.22 o -9 7 0 82.44 79.55 5.51 o -8 7 0 168.82 168.40 7.43 o -7 7 0 728.58 716.73 15.83 o -6 7 0 451.12 445.11 11.34 o -5 7 0 1.80 3.91 1.44 o -4 7 0 62.54 62.10 3.75 o -3 7 0 1040.14 1011.69 17.87 o -2 7 0 1241.84 1410.32 23.96 o -1 7 0 14.50 18.06 2.65 o 0 7 0 47.27 42.70 3.54 o 1 7 0 549.40 520.70 12.52 o 2 7 0 365.62 344.27 10.10 o 3 7 0 27.62 30.89 3.81 o 4 7 0 4.09 2.04 1.26 o -9 8 0 282.85 288.11 10.63 o -8 8 0 271.70 288.34 10.13 o -7 8 0 96.29 100.02 5.67 o -6 8 0 70.12 71.13 4.49 o -5 8 0 188.51 186.09 6.93 o -4 8 0 241.77 235.69 7.66 o -3 8 0 18.16 25.64 3.44 o -2 8 0 142.17 159.50 7.17 o -1 8 0 96.78 108.76 5.70 o 0 8 0 35.71 20.94 2.97 o 1 8 0 8.73 5.25 2.18 o 2 8 0 57.55 57.61 4.80 o -9 9 0 0.21 1.63 2.05 o -8 9 0 0.19 -0.05 1.68 o -7 9 0 111.60 109.45 6.09 o -6 9 0 261.33 255.88 8.87 o -5 9 0 28.50 28.74 3.31 o -4 9 0 101.92 137.74 7.43 o -3 9 0 36.56 34.07 4.36 o -2 9 0 419.84 476.50 13.65 o -1 9 0 110.29 113.70 6.48 o 0 9 0 0.31 0.50 1.97 o -7 10 0 151.11 154.43 7.56 o -6 10 0 100.11 116.17 6.35 o -5 10 0 110.83 133.02 7.98 o -4 10 0 52.89 64.54 6.04 o 1 -10 1 96.55 117.90 7.38 o 2 -10 1 52.59 59.37 5.56 o 3 -10 1 24.01 26.95 4.33 o 4 -10 1 118.60 147.50 8.24 o 5 -10 1 23.35 25.43 3.81 o 6 -10 1 11.12 10.26 2.65 o 7 -10 1 256.70 254.38 9.76 o -1 -9 1 31.09 41.60 4.62 o 0 -9 1 185.42 194.88 8.56 o 1 -9 1 7.28 7.03 2.57 o 2 -9 1 199.75 221.89 9.34 o 3 -9 1 147.66 166.72 8.11 o 4 -9 1 273.29 285.17 10.13 o 5 -9 1 41.71 38.53 3.73 o 6 -9 1 92.06 92.26 5.56 o 7 -9 1 18.21 16.54 2.91 o 8 -9 1 119.14 116.40 6.80 o 9 -9 1 4.84 5.91 2.55 o -3 -8 1 35.25 41.99 4.49 o -2 -8 1 87.43 80.71 5.46 o -1 -8 1 175.10 154.77 7.03 o 0 -8 1 158.27 158.27 7.01 o 1 -8 1 341.30 373.75 11.00 o 2 -8 1 84.60 91.21 5.51 o 3 -8 1 118.23 126.45 6.38 o 4 -8 1 592.03 565.56 12.94 o 5 -8 1 329.58 325.77 9.66 o 6 -8 1 24.88 27.87 3.23 o 7 -8 1 141.29 146.45 6.96 o 8 -8 1 856.91 859.30 19.29 o 9 -8 1 232.02 226.77 9.53 o -4 -7 1 1.03 1.86 2.13 o -3 -7 1 171.01 168.58 7.45 o -2 -7 1 612.11 582.56 13.99 o -1 -7 1 249.18 199.47 7.40 o 0 -7 1 403.60 400.18 10.55 o 1 -7 1 9.91 8.71 2.18 o 2 -7 1 690.95 726.10 15.30 o 3 -7 1 80.74 75.72 4.12 o 4 -7 1 86.43 90.89 4.62 o 5 -7 1 0.78 1.13 1.29 o 6 -7 1 511.25 495.56 12.31 o 7 -7 1 128.87 131.36 6.30 o 8 -7 1 1.02 4.30 1.94 o 9 -7 1 6.43 11.57 2.68 o 10 -7 1 2.14 1.86 2.13 o -5 -6 1 13.25 15.93 1.89 o -4 -6 1 98.75 112.81 6.22 o -3 -6 1 21.26 21.02 2.91 o -2 -6 1 40.50 39.42 3.41 o -1 -6 1 111.17 107.64 4.93 o 0 -6 1 695.13 736.79 14.23 o 1 -6 1 526.92 613.17 12.73 o 2 -6 1 102.12 106.93 4.83 o 3 -6 1 182.45 168.50 5.70 o 4 -6 1 543.84 568.18 11.94 o 5 -6 1 1385.99 1398.90 22.94 o 6 -6 1 96.85 97.82 4.96 o 7 -6 1 15.80 18.03 2.57 o 8 -6 1 630.87 609.73 14.91 o 9 -6 1 502.90 504.19 14.07 o 10 -6 1 87.13 95.80 6.43 o -6 -5 1 476.51 480.81 13.86 o -5 -5 1 289.94 288.32 9.89 o -4 -5 1 48.43 45.80 3.94 o -3 -5 1 52.30 50.52 3.75 o -2 -5 1 2193.81 2208.00 32.23 o -1 -5 1 2527.21 2355.11 33.02 o 0 -5 1 33.91 41.36 2.94 o 1 -5 1 30.05 28.69 2.47 o 2 -5 1 228.65 225.85 6.12 o 3 -5 1 1023.78 972.16 16.04 o 4 -5 1 192.11 169.69 6.97 o 5 -5 1 611.19 638.02 13.11 o 6 -5 1 685.49 705.42 8.81 o 7 -5 1 344.23 337.21 9.84 o 8 -5 1 349.39 360.31 10.76 o 9 -5 1 217.88 246.43 9.40 o 10 -5 1 64.58 68.82 5.51 o -7 -4 1 9.10 6.43 2.60 o -6 -4 1 30.05 31.26 3.78 o -5 -4 1 32.10 32.34 3.49 o -4 -4 1 4.94 6.88 1.86 o -3 -4 1 232.18 231.62 7.03 o -2 -4 1 102.72 92.05 4.09 o -1 -4 1 69.18 58.63 2.99 o 0 -4 1 1044.80 1173.76 17.82 o 1 -4 1 251.80 249.58 5.91 o 2 -4 1 150.86 133.59 4.17 o 3 -4 1 63.04 57.39 2.31 o 4 -4 1 481.35 515.04 4.73 o 5 -4 1 1416.68 1423.72 10.89 o 6 -4 1 87.05 81.83 2.50 o 7 -4 1 0.80 1.42 0.76 o 8 -4 1 37.83 36.17 3.46 o 9 -4 1 267.31 249.52 9.19 o 10 -4 1 109.15 112.44 6.59 o -8 -3 1 0.63 0.50 1.76 o -7 -3 1 0.80 1.10 1.65 o -6 -3 1 322.01 327.58 10.16 o -5 -3 1 1591.24 1633.86 26.72 o -4 -3 1 561.33 586.81 12.39 o -3 -3 1 196.85 192.65 5.91 o -2 -3 1 1959.23 2046.37 28.21 o -1 -3 1 5184.63 5064.38 67.03 o 0 -3 1 2977.75 3245.30 40.97 o 1 -3 1 102.01 92.73 2.99 o 2 -3 1 959.32 867.81 10.81 o 3 -3 1 30.28 57.25 1.19 o 4 -3 1 53.04 29.55 1.16 o 5 -3 1 3861.83 4022.07 35.34 o 6 -3 1 2056.81 2122.76 25.03 o 7 -3 1 444.25 399.42 10.34 o 8 -3 1 138.85 141.05 6.33 o 9 -3 1 553.85 561.83 14.38 o 10 -3 1 369.57 379.08 12.28 o -8 -2 1 15.15 16.56 2.99 o -7 -2 1 6.93 9.16 2.34 o -6 -2 1 98.99 103.31 5.35 o -5 -2 1 1152.64 1146.78 19.79 o -4 -2 1 257.70 259.58 7.19 o -3 -2 1 156.40 170.34 5.14 o -2 -2 1 862.22 852.43 13.15 o -1 -2 1 1556.07 1392.13 18.82 o 0 -2 1 142.17 134.28 5.66 o 1 -2 1 1245.45 1358.91 13.74 o 2 -2 1 45.27 50.36 0.90 o 3 -2 1 2056.74 2034.86 14.47 o 4 -2 1 2.58 2.32 0.34 o 5 -2 1 361.21 380.05 4.70 o 6 -2 1 129.14 116.32 4.99 o 7 -2 1 152.24 160.55 6.35 o 8 -2 1 17.45 17.53 2.62 o 9 -2 1 0.06 0.00 1.39 o 10 -2 1 0.08 0.21 1.71 o -9 -1 1 162.92 174.38 8.27 o -8 -1 1 157.22 149.29 7.01 o -7 -1 1 4.90 3.88 1.76 o -6 -1 1 125.85 126.95 5.64 o -5 -1 1 576.16 583.70 6.93 o -4 -1 1 1214.52 1215.26 18.90 o -3 -1 1 1939.02 2029.13 27.51 o -2 -1 1 640.44 589.98 10.62 o -1 -1 1 8934.06 8692.52 77.84 o 0 -1 1 1117.23 1154.36 14.79 o 1 -1 1 516.24 551.46 6.85 o 2 -1 1 6092.91 6000.03 53.37 o 3 -1 1 109.49 152.53 2.46 o 4 -1 1 632.35 727.50 9.76 o 5 -1 1 857.43 845.63 9.03 o 6 -1 1 4257.73 4299.72 56.77 o 7 -1 1 757.85 703.98 14.91 o 8 -1 1 2.77 1.55 1.47 o 9 -1 1 207.76 216.45 8.77 o -9 0 1 460.85 447.05 13.02 o -8 0 1 288.87 287.45 9.61 o -7 0 1 5.11 1.60 1.36 o -6 0 1 175.01 167.77 6.12 o -5 0 1 3514.13 3549.52 32.23 o -4 0 1 2482.78 2577.60 23.64 o -3 0 1 424.65 453.49 5.53 o -2 0 1 32.14 40.02 1.19 o -1 0 1 3564.11 3739.76 35.22 o 0 0 1 5432.59 5447.63 64.93 o 1 0 1 109.32 109.91 1.60 o 2 0 1 18.44 13.13 1.00 o 3 0 1 631.57 556.26 6.03 o 4 0 1 1889.51 1924.16 17.34 o 5 0 1 18.86 20.15 1.31 o 6 0 1 4.91 11.02 1.97 o 7 0 1 234.27 225.01 7.90 o 8 0 1 17.77 20.21 2.94 o 9 0 1 62.69 70.00 5.28 o -10 1 1 60.03 60.18 5.12 o -9 1 1 0.61 2.36 1.84 o -8 1 1 1.65 1.92 1.55 o -7 1 1 90.87 82.73 4.57 o -6 1 1 313.74 305.82 5.44 o -5 1 1 39.43 43.61 2.93 o -4 1 1 113.48 129.89 6.68 o -3 1 1 254.97 278.67 7.07 o -2 1 1 793.81 864.92 12.10 o -1 1 1 4377.53 4539.35 53.67 o 0 1 1 184.60 164.49 2.83 o 1 1 1 49.53 62.52 2.72 o 2 1 1 1317.80 1250.06 11.44 o 3 1 1 1046.38 1139.15 11.06 o 4 1 1 1048.90 1085.28 11.12 o 5 1 1 99.63 114.27 2.92 o 6 1 1 1629.72 1588.40 25.80 o 7 1 1 763.44 746.81 16.25 o 8 1 1 14.43 12.70 2.62 o -10 2 1 3.57 3.96 2.15 o -9 2 1 721.88 721.38 16.88 o -8 2 1 1129.10 1111.83 15.05 o -7 2 1 13.80 16.00 1.47 o -6 2 1 18.62 16.14 1.38 o -5 2 1 1657.98 1666.76 26.27 o -4 2 1 7657.58 7683.28 71.85 o -3 2 1 2645.78 2625.98 23.98 o -2 2 1 121.33 109.81 2.86 o -1 2 1 817.74 847.60 11.68 o 0 2 1 1489.93 1571.05 20.26 o 1 2 1 4419.15 4433.68 60.05 o 2 2 1 206.80 181.86 3.10 o 3 2 1 244.59 210.67 3.72 o 4 2 1 689.49 730.37 8.76 o 5 2 1 136.46 144.61 3.53 o 6 2 1 236.36 226.14 7.98 o 7 2 1 216.15 209.34 8.22 o 8 2 1 45.83 49.79 4.70 o -10 3 1 126.29 129.53 6.96 o -9 3 1 87.01 88.41 3.42 o -8 3 1 610.21 597.24 9.06 o -7 3 1 24.47 28.62 1.89 o -6 3 1 251.32 246.40 4.61 o -5 3 1 11.51 12.69 1.12 o -4 3 1 998.29 959.93 13.70 o -3 3 1 566.37 529.23 6.23 o -2 3 1 177.75 208.68 4.62 o -1 3 1 161.14 172.88 4.09 o 0 3 1 35.99 54.75 2.26 o 1 3 1 1112.72 1147.67 16.77 o 2 3 1 12.11 8.32 1.42 o 3 3 1 378.36 399.18 5.87 o 4 3 1 338.03 329.13 5.58 o 5 3 1 324.89 343.60 6.07 o 6 3 1 25.89 24.49 3.31 o 7 3 1 315.31 330.76 11.08 o -10 4 1 35.44 31.52 2.35 o -9 4 1 63.61 63.09 2.89 o -8 4 1 786.38 746.81 17.70 o -7 4 1 478.99 468.88 7.27 o -6 4 1 32.34 34.15 1.80 o -5 4 1 170.56 166.88 3.47 o -4 4 1 2569.51 2557.20 23.47 o -3 4 1 1933.85 1908.24 26.04 o -2 4 1 1592.96 1657.53 22.70 o -1 4 1 254.45 240.76 5.72 o 0 4 1 183.22 182.52 4.88 o 1 4 1 550.84 568.52 10.55 o 2 4 1 652.31 602.09 11.60 o 3 4 1 505.24 471.48 6.90 o 4 4 1 47.18 55.46 2.47 o 5 4 1 16.80 20.62 1.84 o 6 4 1 48.76 38.35 4.07 o -10 5 1 190.84 195.67 8.66 o -9 5 1 138.54 138.92 4.16 o -8 5 1 695.80 699.53 9.98 o -7 5 1 922.06 951.47 11.81 o -6 5 1 13.70 14.11 1.26 o -5 5 1 79.82 73.59 2.52 o -4 5 1 933.95 935.46 10.66 o -3 5 1 1119.50 1136.91 17.64 o -2 5 1 363.52 386.58 8.61 o -1 5 1 28.53 32.86 2.52 o 0 5 1 99.64 94.49 3.91 o 1 5 1 780.06 767.28 13.91 o 2 5 1 46.35 53.91 3.49 o 3 5 1 1.13 0.70 0.79 o 4 5 1 38.07 34.64 2.26 o 5 5 1 234.38 255.84 5.92 o -10 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