#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:07 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180832 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016323.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_2016323_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'Wiklund, Tove' 'H\%akansson, Mikael' _publ_section_title ; In search of conformationally chiral square-planar complexes: dichloridobis(2-methoxypyridine-\kN)copper(II) ; _journal_coeditor_code GD3150 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m550 _journal_page_last m552 _journal_volume 63 _journal_year 2007 _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 95.435 _cell_angle_gamma 90.000 _cell_length_a 10.5303 _cell_length_b 8.0531 _cell_length_c 16.9767 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file gd3150Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title CuCl2MeOPy2 _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.17 _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 13.17 18.54 2.27 o 3 0 0 1397.43 1416.91 31.68 o 4 0 0 4940.97 3939.72 243.81 o 5 0 0 73.72 78.92 6.67 o 7 0 0 40.32 44.52 7.73 o 8 0 0 29.07 30.46 6.23 o 9 0 0 225.15 236.55 12.20 o 10 0 0 8235.86 8533.53 201.75 o 11 0 0 155.90 152.57 17.71 o 12 0 0 3828.77 3876.84 121.28 o 2 1 0 639.74 667.07 11.21 o 3 1 0 3350.79 3713.71 72.78 o 4 1 0 37.21 47.70 3.29 o 6 1 0 756.64 773.65 16.40 o 7 1 0 958.49 896.67 18.61 o 8 1 0 58.05 60.16 6.50 o 9 1 0 266.91 250.78 9.61 o 10 1 0 486.12 499.90 13.53 o 11 1 0 5560.14 5624.49 124.33 o 12 1 0 110.58 109.31 12.53 o 1 2 0 312.99 341.49 7.81 o 2 2 0 6412.19 6340.89 141.17 o 3 2 0 513.21 555.08 11.34 o 4 2 0 2751.00 2626.03 49.39 o 5 2 0 49.41 55.69 4.33 o 6 2 0 1409.53 1317.79 40.27 o 7 2 0 4.68 7.53 4.54 o 8 2 0 1289.38 1302.97 25.12 o 9 2 0 901.24 897.14 19.98 o 10 2 0 1425.27 1446.26 26.48 o 11 2 0 164.71 153.71 11.06 o 12 2 0 1159.19 1177.80 38.18 o 1 3 0 7004.87 7311.99 149.34 o 2 3 0 110.45 134.78 9.37 o 3 3 0 12612.91 12578.18 316.24 o 4 3 0 367.55 329.67 8.34 o 5 3 0 389.21 328.08 8.00 o 6 3 0 178.97 184.52 6.07 o 7 3 0 4160.16 4215.08 74.49 o 8 3 0 599.91 635.01 14.98 o 9 3 0 4653.86 4650.31 121.98 o 10 3 0 825.32 854.43 38.60 o 11 3 0 263.20 278.04 13.28 o 12 3 0 1.21 7.36 9.77 o 0 4 0 2082.44 2351.91 66.76 o 1 4 0 41.70 41.90 4.89 o 2 4 0 11342.07 11160.68 308.53 o 3 4 0 20.02 13.41 3.29 o 4 4 0 2944.55 2784.20 105.66 o 5 4 0 9.08 12.64 2.33 o 6 4 0 321.19 325.67 7.83 o 7 4 0 40.98 43.42 3.02 o 8 4 0 5354.75 5440.33 208.23 o 9 4 0 85.44 85.76 7.87 o 10 4 0 89.33 102.70 14.07 o 11 4 0 243.23 253.78 25.26 o 1 5 0 232.12 225.84 8.75 o 2 5 0 415.60 440.58 15.43 o 3 5 0 4117.04 3903.87 60.80 o 4 5 0 506.94 454.33 14.73 o 5 5 0 122.92 138.56 7.31 o 6 5 0 464.99 486.96 14.17 o 7 5 0 1837.25 1907.01 49.15 o 8 5 0 413.22 444.90 23.32 o 9 5 0 1281.80 1343.08 74.59 o 10 5 0 536.16 538.04 26.89 o 11 5 0 97.65 77.27 20.14 o 0 6 0 281.91 301.39 16.68 o 1 6 0 1916.35 1909.71 34.95 o 2 6 0 2758.34 2692.68 44.33 o 3 6 0 130.96 142.99 7.41 o 4 6 0 2769.31 2742.42 53.55 o 5 6 0 1064.49 1081.57 21.77 o 6 6 0 1623.82 1589.82 33.39 o 7 6 0 724.13 714.36 32.99 o 8 6 0 3881.49 3790.09 101.15 o 9 6 0 380.56 379.11 31.37 o 10 6 0 463.85 452.26 42.16 o 1 7 0 247.38 247.37 11.63 o 2 7 0 1699.96 1804.21 37.09 o 3 7 0 11.83 12.23 6.53 o 4 7 0 513.41 519.95 14.42 o 5 7 0 565.12 599.79 16.26 o 6 7 0 308.75 341.08 10.93 o 7 7 0 432.23 363.66 32.19 o 8 7 0 162.81 136.27 22.31 o 9 7 0 236.28 198.51 22.39 o 0 8 0 10.93 2.63 18.36 o 1 8 0 165.65 159.82 12.16 o 2 8 0 468.14 454.39 17.30 o 3 8 0 13.04 13.13 8.15 o 4 8 0 92.34 92.37 8.98 o 5 8 0 24.40 19.29 5.18 o 6 8 0 678.20 702.71 16.77 o 7 8 0 42.14 30.49 3.47 o 1 9 0 22.79 15.65 7.66 o 2 9 0 0.39 7.50 12.20 o 3 9 0 252.52 274.53 12.02 o 4 9 0 477.78 432.67 16.14 o 5 9 0 440.64 459.37 15.29 o -12 1 1 254.28 236.62 12.62 o -11 1 1 691.28 728.54 18.49 o -10 1 1 7.46 12.82 10.49 o -9 1 1 129.79 129.26 7.93 o -8 1 1 109.01 108.93 7.13 o -7 1 1 23.63 20.21 4.95 o -6 1 1 1.12 7.00 5.46 o -5 1 1 344.54 319.87 8.73 o -4 1 1 1.06 6.19 7.92 o -2 1 1 1803.45 1987.54 43.51 o -1 1 1 297.19 316.58 6.24 o 0 1 1 610.95 557.48 10.12 o 1 1 1 1510.05 1466.72 50.29 o 2 1 1 1117.66 1185.62 35.26 o 3 1 1 7037.29 7163.85 171.42 o 4 1 1 17.84 14.72 2.78 o 5 1 1 745.95 762.46 14.47 o 6 1 1 2819.79 2744.70 46.45 o 7 1 1 509.33 508.90 12.03 o 8 1 1 122.48 116.37 7.32 o 9 1 1 655.32 686.81 18.57 o 10 1 1 197.61 219.02 11.45 o 11 1 1 138.69 151.24 10.50 o 12 1 1 358.13 361.73 13.49 o -12 2 1 302.55 270.10 16.60 o -11 2 1 286.30 308.03 13.06 o -10 2 1 2226.34 2322.30 41.31 o -9 2 1 388.76 425.37 12.51 o -8 2 1 413.09 434.05 11.54 o -7 2 1 133.14 156.32 8.03 o -6 2 1 2928.77 2993.16 47.89 o -5 2 1 2877.51 2910.35 69.98 o -4 2 1 220.76 179.75 5.70 o -3 2 1 59.32 53.78 3.69 o -2 2 1 1521.96 1696.43 32.93 o -1 2 1 2608.76 2605.70 42.08 o 2 2 1 46.56 47.55 3.59 o 3 2 1 1769.53 1758.25 36.15 o 4 2 1 993.78 989.33 17.99 o 5 2 1 5118.16 4973.17 138.49 o 6 2 1 4361.34 4371.88 98.65 o 7 2 1 1896.23 1895.81 31.71 o 8 2 1 715.18 762.47 16.81 o 9 2 1 14.83 13.06 5.19 o 10 2 1 154.55 158.16 9.59 o 11 2 1 1974.72 2048.58 41.48 o 12 2 1 223.83 232.02 11.84 o -12 3 1 196.82 184.39 12.98 o -11 3 1 1184.34 1285.31 28.14 o -10 3 1 251.87 257.67 14.43 o -9 3 1 744.03 759.08 17.98 o -8 3 1 2.65 6.87 4.62 o -7 3 1 33.34 33.07 4.75 o -6 3 1 4010.86 3755.43 88.09 o -5 3 1 4983.20 4874.01 111.20 o -4 3 1 821.89 823.09 15.79 o -3 3 1 482.42 495.26 16.12 o -2 3 1 2.01 4.91 5.73 o -1 3 1 305.80 302.85 12.84 o 1 3 1 3517.13 3514.45 68.94 o 2 3 1 430.57 447.54 13.75 o 3 3 1 714.83 784.53 18.40 o 4 3 1 269.08 234.55 5.60 o 5 3 1 2437.37 2602.10 75.60 o 6 3 1 3398.47 3403.35 91.93 o 7 3 1 183.60 176.01 5.84 o 8 3 1 71.60 67.90 4.17 o 9 3 1 129.47 122.77 5.28 o 10 3 1 1080.71 1050.61 25.78 o 11 3 1 746.23 733.48 19.40 o 12 3 1 412.54 354.40 23.90 o -11 4 1 94.19 91.56 5.79 o -10 4 1 1143.19 1187.34 25.23 o -9 4 1 85.63 90.53 5.60 o -8 4 1 684.84 683.89 17.82 o -7 4 1 2214.95 2312.92 64.80 o -6 4 1 341.96 331.06 9.12 o -5 4 1 1766.69 1842.05 69.10 o -4 4 1 3247.21 3168.36 59.87 o -3 4 1 7.08 5.88 3.49 o -2 4 1 18.83 36.10 4.49 o -1 4 1 1598.41 1482.67 35.80 o 0 4 1 893.22 872.46 23.72 o 1 4 1 517.36 473.59 10.93 o 2 4 1 6051.73 6484.60 183.48 o 3 4 1 594.92 557.89 12.40 o 4 4 1 728.86 763.83 14.94 o 5 4 1 1487.42 1385.47 24.62 o 6 4 1 952.97 914.94 29.10 o 7 4 1 40.43 34.40 10.17 o 8 4 1 18.57 29.72 14.26 o 9 4 1 352.90 320.46 63.43 o 10 4 1 11.19 32.47 22.64 o 11 4 1 596.47 613.61 30.25 o -11 5 1 402.94 372.72 25.82 o -10 5 1 4.19 18.38 16.25 o -9 5 1 3462.22 3347.08 145.83 o -8 5 1 2651.30 2701.06 66.87 o -7 5 1 509.42 516.04 13.30 o -6 5 1 1593.76 1619.92 32.00 o -5 5 1 990.02 969.92 23.75 o -4 5 1 122.85 126.86 6.56 o -3 5 1 2703.29 2496.13 46.50 o -2 5 1 4235.15 3798.72 121.44 o -1 5 1 42.80 45.50 5.50 o 0 5 1 335.98 300.02 9.42 o 1 5 1 5493.05 5626.65 258.98 o 2 5 1 986.63 1028.85 29.73 o 3 5 1 2831.88 2858.65 53.99 o 4 5 1 2804.27 2909.24 74.80 o 5 5 1 909.79 914.74 17.40 o 6 5 1 355.05 358.48 20.10 o 7 5 1 1716.67 1735.27 47.90 o 8 5 1 2655.16 2779.61 72.74 o 9 5 1 89.28 91.43 16.49 o 10 5 1 859.70 857.61 43.19 o 11 5 1 190.61 145.39 19.71 o -10 6 1 509.21 497.64 27.94 o -9 6 1 963.06 1027.84 40.45 o -8 6 1 1847.16 1893.90 49.66 o -7 6 1 2342.39 2558.66 119.98 o -6 6 1 6.62 11.35 5.96 o -5 6 1 24.67 18.76 6.16 o -4 6 1 1100.41 1052.20 21.25 o -3 6 1 3533.17 3427.78 96.16 o -2 6 1 656.09 628.00 28.89 o -1 6 1 2704.87 2843.70 96.31 o 0 6 1 94.12 92.47 7.53 o 1 6 1 1049.48 1049.67 26.04 o 2 6 1 2342.27 2200.33 77.10 o 3 6 1 5242.88 5221.43 84.51 o 4 6 1 461.79 462.08 12.32 o 5 6 1 727.73 714.17 15.43 o 6 6 1 942.24 931.24 41.09 o 7 6 1 3301.10 3179.95 126.49 o 8 6 1 311.80 324.51 26.37 o 9 6 1 3092.93 3176.36 200.02 o 10 6 1 2.44 11.28 32.45 o -9 7 1 834.63 822.57 65.33 o -8 7 1 404.82 445.76 27.34 o -7 7 1 1204.55 1256.52 25.29 o -6 7 1 26.06 29.38 5.46 o -5 7 1 92.91 100.84 8.37 o -4 7 1 906.73 978.30 35.26 o -3 7 1 1500.71 1583.23 32.60 o -2 7 1 850.76 853.29 29.80 o -1 7 1 391.19 399.96 14.08 o 0 7 1 350.40 377.47 12.39 o 1 7 1 78.13 71.86 8.08 o 2 7 1 3328.79 3473.41 148.54 o 3 7 1 1071.47 1143.79 25.75 o 4 7 1 387.60 412.29 12.05 o 5 7 1 30.90 39.04 4.95 o 6 7 1 359.85 354.42 10.32 o 7 7 1 6.78 9.35 21.92 o 8 7 1 1753.35 1537.44 245.70 o 9 7 1 353.89 332.61 28.32 o -7 8 1 235.47 243.40 13.59 o -6 8 1 1415.87 1408.96 29.75 o -5 8 1 1180.73 1280.23 36.66 o -4 8 1 859.64 846.69 20.52 o -3 8 1 1517.28 1616.16 32.38 o -2 8 1 4027.34 4031.48 80.43 o -1 8 1 372.65 331.30 17.30 o 0 8 1 770.19 748.61 30.13 o 1 8 1 4171.32 4076.50 78.01 o 2 8 1 333.09 336.19 14.44 o 3 8 1 1112.18 1041.92 31.86 o 4 8 1 3509.21 3660.62 67.05 o 5 8 1 45.88 38.51 5.48 o 6 8 1 121.65 126.89 9.99 o 7 8 1 1384.09 1422.67 48.29 o -5 9 1 840.54 841.08 21.27 o -4 9 1 1391.92 1468.04 32.37 o -3 9 1 695.81 630.72 36.22 o -2 9 1 368.15 373.87 17.75 o -1 9 1 3140.17 3244.30 83.66 o 0 9 1 1615.51 1590.59 34.16 o 1 9 1 5.43 17.69 11.18 o 2 9 1 2348.37 2323.05 42.69 o 3 9 1 656.26 663.91 18.77 o 4 9 1 67.01 62.95 8.47 o 5 9 1 2450.56 2539.17 84.28 o -12 0 2 0.63 6.27 16.43 o -11 0 2 3280.53 3435.88 110.19 o -10 0 2 0.22 6.37 18.50 o -9 0 2 2552.84 2447.55 191.69 o -8 0 2 33.25 34.99 8.71 o -7 0 2 395.85 365.02 37.61 o -6 0 2 76.20 73.09 7.49 o -4 0 2 0.21 2.40 7.59 o -2 0 2 43.28 71.38 5.98 o 0 0 2 1049.30 1196.25 32.96 o 2 0 2 2.00 4.41 2.06 o 3 0 2 97.22 76.91 5.31 o 4 0 2 34.91 43.87 5.38 o 5 0 2 10553.63 10400.98 413.58 o 6 0 2 1005.74 1033.75 35.54 o 7 0 2 7730.23 7764.72 291.87 o 8 0 2 10.35 13.43 9.10 o 9 0 2 748.81 793.14 24.49 o 10 0 2 50.71 56.36 12.20 o 11 0 2 6008.62 5894.51 162.00 o 12 0 2 649.46 607.22 23.67 o -12 1 2 521.77 520.08 16.85 o -11 1 2 38.35 29.16 7.65 o -10 1 2 4174.01 4302.26 80.88 o -9 1 2 251.34 269.96 10.80 o -8 1 2 402.48 380.72 11.81 o -7 1 2 175.17 183.25 7.97 o -6 1 2 6005.16 5536.63 124.98 o -5 1 2 297.98 292.04 10.45 o -3 1 2 4493.42 4550.69 92.86 o -1 1 2 352.47 318.89 21.50 o 2 1 2 1159.96 1030.75 19.66 o 3 1 2 39.54 40.41 1.89 o 4 1 2 236.42 183.52 5.25 o 5 1 2 1216.80 1223.13 25.27 o 6 1 2 7949.47 7619.59 145.94 o 7 1 2 279.07 269.24 9.74 o 8 1 2 1123.49 1137.74 44.14 o 9 1 2 21.85 23.23 5.56 o 10 1 2 2545.50 2646.94 51.16 o 11 1 2 857.70 867.03 20.31 o 12 1 2 3423.77 3193.03 81.86 o -12 2 2 6.89 12.31 9.21 o -11 2 2 1038.54 1069.51 24.01 o -10 2 2 109.63 97.13 7.69 o -9 2 2 607.85 627.71 31.36 o -8 2 2 189.61 211.73 9.58 o -7 2 2 940.64 922.22 20.03 o -6 2 2 4549.26 4853.31 122.33 o -5 2 2 7186.21 6965.41 175.53 o -4 2 2 318.58 320.26 18.04 o -3 2 2 7501.50 7284.64 268.68 o -2 2 2 1.95 5.21 3.43 o -1 2 2 7199.30 7296.23 162.90 o 0 2 2 4334.00 4491.87 81.30 o 2 2 2 61.15 77.86 3.00 o 3 2 2 5283.43 5060.92 123.83 o 4 2 2 1956.40 1942.94 54.71 o 5 2 2 5576.07 5220.68 130.89 o 6 2 2 1153.45 1099.32 36.05 o 7 2 2 5155.75 4951.19 89.93 o 8 2 2 218.64 218.01 7.33 o 9 2 2 2238.67 2276.51 46.09 o 10 2 2 739.37 740.14 17.32 o 11 2 2 3271.80 3410.00 58.55 o 12 2 2 16.49 14.94 5.02 o -12 3 2 1899.73 1712.01 80.64 o -11 3 2 0.81 14.29 11.96 o -10 3 2 302.31 310.37 11.64 o -9 3 2 135.00 138.68 7.69 o -8 3 2 3541.10 3520.84 96.20 o -7 3 2 1236.17 1332.82 26.81 o -6 3 2 2280.97 2216.45 37.78 o -5 3 2 10.21 12.22 4.62 o -4 3 2 5504.66 5605.01 91.27 o -3 3 2 569.61 632.22 12.76 o -1 3 2 4151.32 4395.65 84.51 o 0 3 2 152.25 123.06 9.29 o 1 3 2 312.45 311.94 7.64 o 2 3 2 4445.42 4118.32 110.70 o 3 3 2 326.82 321.75 9.20 o 4 3 2 6668.44 6257.53 132.49 o 5 3 2 1744.10 1905.05 46.85 o 6 3 2 1468.39 1395.32 40.38 o 7 3 2 313.92 348.86 16.16 o 8 3 2 3484.14 3425.07 92.05 o 9 3 2 1863.82 1938.31 54.80 o 10 3 2 935.62 1002.51 34.62 o 11 3 2 32.34 36.10 12.23 o 12 3 2 979.99 950.20 37.84 o -11 4 2 14.54 10.48 4.08 o -10 4 2 33.61 38.35 7.37 o -9 4 2 1472.27 1522.18 80.84 o -8 4 2 23.76 29.02 4.62 o -7 4 2 5896.31 5778.36 108.47 o -6 4 2 246.64 240.89 8.62 o -5 4 2 73.34 78.86 5.98 o -4 4 2 32.04 36.28 4.76 o -2 4 2 3071.74 3259.71 58.75 o 0 4 2 143.37 178.06 6.80 o 1 4 2 25.50 21.99 3.55 o 2 4 2 104.73 91.71 4.56 o 3 4 2 15295.18 14837.09 554.18 o 4 4 2 2063.25 1840.38 339.59 o 5 4 2 1237.60 1243.49 65.08 o 6 4 2 287.24 291.66 17.28 o 7 4 2 1208.30 1118.15 34.80 o 8 4 2 276.17 277.29 18.13 o 9 4 2 3887.76 3896.31 94.67 o 10 4 2 124.85 106.90 22.91 o 11 4 2 116.95 88.79 14.95 o -11 5 2 312.78 217.56 23.31 o -10 5 2 89.21 62.85 11.04 o -9 5 2 113.33 116.58 7.96 o -8 5 2 5570.11 5551.60 94.25 o -7 5 2 289.49 252.72 23.18 o -6 5 2 411.89 397.38 12.16 o -5 5 2 522.61 533.04 13.41 o -4 5 2 30.22 29.31 5.52 o -3 5 2 20.66 30.06 5.81 o -2 5 2 7504.93 7912.70 206.55 o -1 5 2 1103.20 1237.93 28.66 o 0 5 2 19.70 43.08 5.39 o 1 5 2 1220.15 1283.51 42.96 o 2 5 2 1057.30 938.93 19.35 o 3 5 2 295.66 292.34 8.82 o 4 5 2 3403.10 3579.35 64.89 o 5 5 2 336.54 352.66 19.90 o 6 5 2 103.37 102.07 13.44 o 7 5 2 111.84 125.00 19.93 o 8 5 2 715.85 760.09 67.97 o 9 5 2 48.40 51.23 13.15 o 10 5 2 92.98 90.98 14.03 o -10 6 2 63.17 55.82 19.88 o -9 6 2 775.32 755.74 28.44 o -8 6 2 244.69 275.40 10.26 o -7 6 2 1110.58 1126.93 27.76 o -6 6 2 492.41 511.62 14.94 o -5 6 2 119.98 103.63 8.98 o -4 6 2 565.47 552.58 19.59 o -3 6 2 157.62 150.37 8.46 o -2 6 2 24.38 25.95 7.34 o -1 6 2 1572.68 1590.30 40.89 o 0 6 2 54.38 53.84 7.10 o 1 6 2 816.04 819.64 33.35 o 2 6 2 579.39 586.26 14.80 o 3 6 2 3014.28 2893.32 125.96 o 4 6 2 347.86 381.63 10.71 o 5 6 2 3444.47 3427.05 61.96 o 6 6 2 166.94 189.26 22.50 o 7 6 2 165.18 152.06 16.79 o 8 6 2 490.61 513.62 27.74 o 9 6 2 58.41 71.88 14.60 o 10 6 2 210.17 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