#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211558.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_2211558_Fobs loop_ _publ_author_name 'Lu, Ji-Lin' 'Zhang, Da-Shun' 'Li, Lin' 'Liu, Bei-Ping' _publ_section_title ; Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II) ; _journal_coeditor_code OB2094 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3321 _journal_page_last m3322 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.232 _cell_angle_beta 92.484 _cell_angle_gamma 108.439 _cell_length_a 5.2516 _cell_length_b 8.2160 _cell_length_c 12.2900 _exptl_crystal_F_000 251.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file ob2094Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051224A in P-1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.95 _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 1184.18 1323.24 23.22 o 2 0 0 407.98 406.76 6.26 o 3 0 0 223.49 232.06 6.28 o 4 0 0 412.71 407.51 15.73 o 5 0 0 9.93 11.10 5.62 o -6 1 0 0.21 4.78 7.58 o -5 1 0 76.46 78.16 9.41 o -4 1 0 537.93 589.38 19.08 o -3 1 0 675.03 721.36 12.78 o -2 1 0 687.97 631.02 10.27 o -1 1 0 16.68 16.05 1.74 o 0 1 0 398.96 407.47 7.55 o 1 1 0 561.77 552.10 8.83 o 2 1 0 94.13 85.84 4.10 o 3 1 0 143.78 141.03 6.27 o 4 1 0 13.71 16.53 5.08 o 5 1 0 101.45 107.80 11.40 o -6 2 0 13.57 2.18 6.53 o -5 2 0 133.25 130.44 9.98 o -4 2 0 12.88 13.25 3.10 o -3 2 0 50.77 37.34 3.28 o -2 2 0 230.51 226.28 5.60 o -1 2 0 682.03 680.02 9.84 o 0 2 0 1773.47 1813.86 21.89 o 1 2 0 2442.77 2417.36 30.09 o 2 2 0 167.38 170.76 7.74 o 3 2 0 221.51 220.70 8.09 o 4 2 0 5.91 4.49 4.00 o 5 2 0 53.05 50.86 9.30 o -6 3 0 119.49 125.83 12.19 o -5 3 0 44.66 44.80 6.34 o -4 3 0 190.43 180.22 7.07 o -3 3 0 315.84 291.93 7.73 o -2 3 0 819.56 843.32 14.94 o -1 3 0 205.40 241.65 4.94 o 0 3 0 375.61 371.48 5.66 o 1 3 0 697.34 672.59 8.95 o 2 3 0 74.72 77.23 4.80 o 3 3 0 0.48 1.28 3.13 o 4 3 0 63.80 66.43 7.97 o -6 4 0 97.77 109.12 10.81 o -5 4 0 32.88 19.86 6.39 o -4 4 0 458.03 446.98 11.24 o -3 4 0 146.38 151.75 5.80 o -2 4 0 471.00 479.14 9.37 o -1 4 0 1.24 0.44 1.73 o 0 4 0 309.22 314.96 5.72 o 1 4 0 4.08 3.01 2.44 o 2 4 0 264.68 260.18 8.41 o 3 4 0 44.09 47.06 5.34 o 4 4 0 56.91 53.06 7.25 o -6 5 0 8.78 7.51 7.20 o -5 5 0 60.66 51.69 9.12 o -4 5 0 260.77 246.62 8.34 o -3 5 0 424.00 414.06 9.79 o -2 5 0 52.75 45.92 4.20 o -1 5 0 1154.85 1176.38 19.52 o 0 5 0 100.38 95.81 3.63 o 1 5 0 190.71 180.50 6.68 o 2 5 0 50.29 59.94 5.50 o 3 5 0 45.37 33.57 6.80 o -5 6 0 205.49 176.47 14.16 o -4 6 0 2.33 -3.38 5.15 o -3 6 0 586.73 551.15 20.13 o -2 6 0 363.22 361.47 10.31 o -1 6 0 369.14 375.91 10.41 o 0 6 0 7.24 3.28 4.56 o 1 6 0 385.48 357.16 16.63 o 2 6 0 112.32 118.67 12.58 o 3 6 0 38.14 35.67 9.14 o -5 7 0 68.01 72.85 11.20 o -4 7 0 9.18 1.71 6.90 o -3 7 0 101.01 113.40 11.03 o -2 7 0 1006.93 1063.99 20.75 o -1 7 0 388.45 452.30 12.85 o 0 7 0 199.80 186.39 12.78 o 1 7 0 2.00 -6.09 6.75 o 2 7 0 61.52 88.08 12.58 o -4 8 0 198.12 194.73 15.05 o -3 8 0 7.62 0.39 6.03 o -2 8 0 13.38 11.26 4.70 o -1 8 0 4.75 3.74 4.79 o 0 8 0 62.37 59.10 9.70 o 1 8 0 5.58 3.97 8.25 o -3 9 0 23.63 28.12 8.44 o -2 9 0 9.78 8.62 6.20 o -1 9 0 11.61 8.67 8.48 o 0 -9 1 25.77 18.11 10.85 o 1 -9 1 89.89 109.04 13.54 o 2 -9 1 118.49 133.35 13.40 o 3 -9 1 64.97 67.81 11.14 o 4 -9 1 55.43 75.07 11.65 o -1 -8 1 17.73 11.26 8.83 o 0 -8 1 51.65 48.19 9.88 o 1 -8 1 35.43 32.13 5.36 o 2 -8 1 3.90 3.01 4.03 o 3 -8 1 39.67 36.25 8.73 o 4 -8 1 49.58 36.15 9.37 o 5 -8 1 3.05 -10.37 7.74 o -2 -7 1 0.53 -2.96 7.60 o -1 -7 1 20.77 21.66 7.55 o 0 -7 1 9.19 7.29 5.99 o 1 -7 1 221.12 231.80 9.05 o 2 -7 1 83.32 87.22 6.83 o 3 -7 1 2.09 6.71 5.33 o 4 -7 1 8.77 5.78 5.54 o 5 -7 1 166.24 180.69 14.33 o -3 -6 1 103.11 96.83 13.19 o -2 -6 1 53.82 52.02 9.04 o -1 -6 1 348.32 364.68 17.15 o 0 -6 1 64.25 70.93 5.38 o 1 -6 1 375.76 390.90 19.83 o 2 -6 1 1310.12 1371.84 22.78 o 3 -6 1 991.01 1037.08 29.64 o 4 -6 1 44.68 58.89 9.18 o 5 -6 1 9.39 3.05 6.32 o -3 -5 1 22.00 10.34 5.35 o -2 -5 1 196.40 199.23 7.98 o -1 -5 1 289.13 322.09 8.87 o 0 -5 1 751.53 779.75 11.06 o 1 -5 1 1.24 0.62 1.53 o 2 -5 1 602.24 621.00 9.45 o 3 -5 1 322.29 333.83 9.22 o 4 -5 1 340.32 334.56 10.22 o 5 -5 1 28.62 23.43 4.75 o -4 -4 1 3.97 -2.62 4.27 o -3 -4 1 1.48 -1.42 3.55 o -2 -4 1 236.09 221.44 7.75 o -1 -4 1 102.10 98.40 3.52 o 0 -4 1 619.49 612.44 8.75 o 1 -4 1 338.05 319.38 7.27 o 2 -4 1 913.55 951.96 15.49 o 3 -4 1 248.72 243.75 7.42 o 4 -4 1 263.96 262.95 8.83 o 5 -4 1 94.97 96.50 6.63 o 6 -4 1 4.67 0.56 6.50 o -4 -3 1 98.47 81.80 7.06 o -3 -3 1 210.89 213.65 8.53 o -2 -3 1 127.93 117.59 5.47 o -1 -3 1 461.64 453.15 12.58 o 0 -3 1 2.46 0.96 1.12 o 1 -3 1 183.54 158.86 5.24 o 2 -3 1 8.27 16.32 2.27 o 3 -3 1 417.04 393.43 9.29 o 4 -3 1 165.83 172.22 7.03 o 5 -3 1 98.25 90.41 9.41 o 6 -3 1 2.13 -0.37 6.15 o -5 -2 1 40.37 34.25 8.69 o -4 -2 1 42.54 52.53 7.62 o -3 -2 1 28.77 35.94 7.85 o -2 -2 1 6.28 4.43 2.14 o -1 -2 1 318.61 330.73 7.05 o 0 -2 1 1969.84 2005.87 20.01 o 1 -2 1 562.99 545.33 8.88 o 2 -2 1 3.30 0.23 1.50 o 3 -2 1 288.34 253.14 7.23 o 4 -2 1 68.31 62.26 4.85 o 5 -2 1 64.98 80.84 9.65 o 6 -2 1 23.54 22.40 7.74 o -5 -1 1 15.66 17.09 6.63 o -4 -1 1 348.23 363.59 15.29 o -3 -1 1 41.92 38.70 4.53 o -2 -1 1 961.53 977.36 46.45 o -1 -1 1 603.91 693.51 10.60 o 0 -1 1 616.33 639.89 11.80 o 1 -1 1 1110.30 1210.04 15.78 o 2 -1 1 115.39 104.60 3.87 o 3 -1 1 177.69 172.84 5.83 o 4 -1 1 8.48 5.54 4.01 o 5 -1 1 5.33 8.69 5.35 o 6 -1 1 11.85 9.45 7.49 o -5 0 1 55.86 64.90 8.58 o -4 0 1 259.63 269.82 12.68 o -3 0 1 33.75 29.38 2.77 o -2 0 1 91.97 89.62 3.21 o -1 0 1 826.21 743.74 14.37 o 0 0 1 1606.40 1528.84 25.65 o 1 0 1 2351.04 2573.23 42.75 o 2 0 1 149.07 148.47 4.75 o 3 0 1 438.68 457.91 8.98 o 4 0 1 404.03 473.18 17.39 o 5 0 1 112.24 113.75 10.02 o -6 1 1 9.55 16.69 7.99 o -5 1 1 63.15 88.37 9.82 o -4 1 1 95.89 87.01 7.58 o -3 1 1 1863.83 1939.25 26.47 o -2 1 1 653.17 653.38 13.01 o -1 1 1 977.11 991.79 14.73 o 0 1 1 4389.59 4830.02 77.60 o 1 1 1 19586.43 20431.40 222.24 o 2 1 1 545.56 556.16 10.60 o 3 1 1 16.52 24.42 3.90 o 4 1 1 113.64 116.44 7.00 o 5 1 1 32.61 31.99 7.31 o -6 2 1 0.51 -6.20 6.09 o -5 2 1 3.54 9.00 5.21 o -4 2 1 223.99 223.06 7.45 o -3 2 1 1038.30 1035.04 17.07 o -2 2 1 537.57 530.39 9.32 o -1 2 1 339.60 320.76 8.64 o 0 2 1 93.11 117.53 2.58 o 1 2 1 1.51 -0.62 1.37 o 2 2 1 265.32 276.71 7.63 o 3 2 1 42.21 41.86 4.44 o 4 2 1 54.57 56.93 8.82 o 5 2 1 8.47 3.21 6.24 o -6 3 1 37.28 51.91 8.89 o -5 3 1 0.64 3.75 3.37 o -4 3 1 206.75 189.68 7.09 o -3 3 1 13.62 24.49 3.47 o -2 3 1 12.32 5.45 2.82 o -1 3 1 728.70 733.47 17.89 o 0 3 1 136.87 133.03 3.17 o 1 3 1 2.90 4.58 1.42 o 2 3 1 645.64 664.99 13.42 o 3 3 1 65.06 77.28 7.42 o 4 3 1 10.68 2.40 4.51 o -6 4 1 198.39 163.44 12.02 o -5 4 1 254.08 227.17 9.09 o -4 4 1 43.06 50.23 9.25 o -3 4 1 402.06 370.40 8.74 o -2 4 1 458.04 436.82 8.38 o -1 4 1 262.87 242.90 10.00 o 0 4 1 2.17 1.83 1.40 o 1 4 1 71.47 80.77 3.28 o 2 4 1 154.48 147.92 7.71 o 3 4 1 14.20 10.24 3.94 o 4 4 1 2.01 5.93 4.97 o -6 5 1 24.46 20.38 8.07 o -5 5 1 79.51 78.49 9.82 o -4 5 1 24.80 15.36 5.89 o -3 5 1 500.36 515.73 18.59 o -2 5 1 276.80 276.25 12.31 o -1 5 1 89.32 88.91 7.24 o 0 5 1 210.47 202.30 7.23 o 1 5 1 32.22 30.85 3.82 o 2 5 1 5.17 3.62 3.39 o 3 5 1 36.39 35.74 5.72 o -5 6 1 35.96 27.81 7.70 o -4 6 1 181.57 184.62 12.62 o -3 6 1 326.55 327.03 15.85 o -2 6 1 258.65 279.89 9.52 o -1 6 1 44.79 42.20 4.70 o 0 6 1 310.56 303.89 9.82 o 1 6 1 75.59 81.35 10.07 o 2 6 1 37.18 59.00 10.72 o 3 6 1 22.60 28.41 9.53 o -5 7 1 129.32 139.09 13.22 o -4 7 1 127.44 136.41 12.80 o -3 7 1 0.68 2.55 3.97 o -2 7 1 492.43 501.84 13.80 o -1 7 1 394.01 403.89 12.16 o 0 7 1 55.31 53.46 9.28 o 1 7 1 57.57 61.51 10.64 o 2 7 1 71.23 84.17 13.50 o -4 8 1 89.52 85.59 11.59 o -3 8 1 2.90 -4.49 6.07 o -2 8 1 110.57 113.69 9.11 o -1 8 1 371.41 407.00 16.76 o 0 8 1 96.53 95.82 13.05 o 1 8 1 22.72 37.96 11.24 o -3 9 1 66.47 79.27 12.17 o -2 9 1 28.56 15.94 6.99 o -1 9 1 36.73 26.95 10.70 o 0 -9 2 10.78 14.55 10.11 o 1 -9 2 45.09 32.83 10.15 o 2 -9 2 46.69 51.81 10.11 o 3 -9 2 49.66 66.45 11.26 o 4 -9 2 31.64 21.59 9.24 o -1 -8 2 45.98 46.52 9.86 o 0 -8 2 21.33 25.96 8.32 o 1 -8 2 39.98 41.51 5.78 o 2 -8 2 367.07 370.52 17.85 o 3 -8 2 84.66 90.53 11.67 o 4 -8 2 70.21 88.29 11.92 o 5 -8 2 24.26 21.63 8.73 o -2 -7 2 72.89 76.72 12.27 o -1 -7 2 28.05 12.95 7.18 o 0 -7 2 72.84 63.54 8.83 o 1 -7 2 70.87 68.75 5.80 o 2 -7 2 60.15 63.56 5.87 o 3 -7 2 142.68 133.35 11.57 o 4 -7 2 13.19 11.67 6.20 o 5 -7 2 59.02 63.38 11.14 o -3 -6 2 50.27 40.71 6.42 o -2 -6 2 61.17 50.68 5.61 o -1 -6 2 7.17 5.33 5.07 o 0 -6 2 13.47 8.04 5.33 o 1 -6 2 77.11 68.96 5.17 o 2 -6 2 219.45 234.35 8.12 o 3 -6 2 677.86 744.40 24.37 o 4 -6 2 3.05 -4.18 5.45 o 5 -6 2 52.67 50.06 8.83 o -4 -5 2 11.36 -0.03 10.25 o -3 -5 2 102.65 98.21 7.03 o -2 -5 2 204.35 200.95 8.07 o -1 -5 2 560.18 589.75 13.46 o 0 -5 2 1036.68 1073.41 15.88 o 1 -5 2 232.09 243.27 5.53 o 2 -5 2 339.85 328.07 6.64 o 3 -5 2 2134.77 2117.75 41.46 o 4 -5 2 357.05 356.28 10.71 o 5 -5 2 6.96 8.19 3.94 o 6 -5 2 17.94 15.07 7.33 o -4 -4 2 2.84 -0.83 4.32 o -3 -4 2 57.75 47.92 5.59 o -2 -4 2 239.39 244.34 8.36 o -1 -4 2 377.10 367.53 6.73 o 0 -4 2 711.02 750.44 10.33 o 1 -4 2 465.88 453.96 7.31 o 2 -4 2 296.30 285.59 5.64 o 3 -4 2 98.81 100.69 5.39 o 4 -4 2 402.06 390.10 16.16 o 5 -4 2 90.00 96.26 7.05 o 6 -4 2 55.29 53.79 10.21 o -5 -3 2 4.43 -0.33 6.63 o -4 -3 2 65.12 80.71 9.45 o -3 -3 2 1.89 -0.66 3.07 o -2 -3 2 283.12 294.71 8.55 o -1 -3 2 684.00 612.11 16.15 o 0 -3 2 78.64 66.52 2.72 o 1 -3 2 1287.20 1334.48 14.86 o 2 -3 2 425.95 392.14 8.67 o 3 -3 2 228.07 221.56 11.75 o 4 -3 2 289.54 276.70 8.96 o 5 -3 2 84.69 89.23 9.28 o 6 -3 2 10.09 5.33 7.23 o -5 -2 2 28.25 15.46 6.75 o -4 -2 2 336.17 327.23 15.01 o -3 -2 2 654.44 659.71 14.52 o -2 -2 2 28.25 23.85 3.17 o -1 -2 2 774.28 802.33 17.35 o 0 -2 2 108.32 106.94 2.93 o 1 -2 2 494.61 500.87 8.90 o 2 -2 2 259.57 305.01 7.35 o 3 -2 2 167.13 177.41 6.23 o 4 -2 2 108.01 105.30 5.94 o 5 -2 2 102.87 107.80 9.72 o 6 -2 2 11.12 18.32 7.58 o -5 -1 2 62.83 88.72 10.56 o -4 -1 2 111.34 121.51 9.37 o -3 -1 2 122.57 128.24 7.97 o -2 -1 2 31.73 33.22 4.12 o -1 -1 2 654.98 613.22 13.54 o 0 -1 2 774.42 858.79 16.20 o 1 -1 2 461.35 457.77 8.02 o 2 -1 2 672.86 665.62 11.47 o 3 -1 2 40.10 41.56 4.43 o 4 -1 2 33.46 37.79 6.42 o 5 -1 2 6.29 14.08 5.97 o -5 0 2 42.19 48.77 8.44 o -4 0 2 304.11 329.23 13.73 o -3 0 2 552.86 537.32 10.28 o -2 0 2 660.88 677.85 11.03 o -1 0 2 436.21 474.29 9.80 o 0 0 2 1881.53 1920.22 32.11 o 1 0 2 688.43 722.73 12.57 o 2 0 2 45.65 39.24 2.73 o 3 0 2 0.75 -2.67 1.78 o 4 0 2 170.63 177.07 7.75 o 5 0 2 2.90 2.61 5.35 o -6 1 2 10.66 14.97 7.55 o -5 1 2 83.65 76.43 8.40 o -4 1 2 75.33 62.20 15.00 o -3 1 2 553.05 590.80 11.37 o -2 1 2 75.19 59.38 3.13 o -1 1 2 78.07 73.62 3.28 o 0 1 2 2068.61 1924.41 32.28 o 1 1 2 5078.77 5582.13 63.44 o 2 1 2 877.94 894.56 14.66 o 3 1 2 168.89 171.56 6.71 o 4 1 2 158.82 152.92 7.57 o 5 1 2 131.04 143.85 11.82 o -6 2 2 0.66 -1.34 5.99 o -5 2 2 64.89 51.34 7.70 o -4 2 2 35.31 31.47 9.52 o -3 2 2 1255.25 1322.17 20.02 o -2 2 2 2156.62 2374.97 30.07 o -1 2 2 1735.66 1702.19 21.44 o 0 2 2 328.70 330.56 5.85 o 1 2 2 3608.11 3827.61 63.86 o 2 2 2 1801.39 1735.81 19.51 o 3 2 2 213.64 226.35 8.27 o 4 2 2 7.46 1.02 3.73 o 5 2 2 36.05 31.70 8.54 o -6 3 2 9.35 6.46 6.01 o -5 3 2 0.57 -4.49 3.13 o -4 3 2 79.14 85.38 5.25 o -3 3 2 130.10 116.89 4.86 o -2 3 2 949.91 965.06 14.32 o -1 3 2 137.95 123.14 6.67 o 0 3 2 195.21 177.18 3.92 o 1 3 2 200.34 209.30 6.09 o 2 3 2 27.71 27.92 4.76 o 3 3 2 61.66 65.83 7.53 o 4 3 2 14.94 23.13 9.23 o -5 4 2 38.99 54.87 5.38 o -4 4 2 138.35 147.24 6.40 o -3 4 2 9.09 5.40 2.30 o -2 4 2 233.44 213.39 9.17 o -1 4 2 2.29 1.03 2.96 o 0 4 2 398.97 401.70 8.37 o 1 4 2 20.06 17.38 2.28 o 2 4 2 77.67 84.19 5.81 o 3 4 2 61.25 49.47 5.75 o 4 4 2 17.28 14.97 5.65 o -6 5 2 112.57 104.82 13.46 o -5 5 2 323.23 308.17 16.45 o -4 5 2 154.90 161.16 12.29 o -3 5 2 121.53 114.02 9.24 o -2 5 2 249.16 231.58 11.65 o -1 5 2 428.63 421.67 10.86 o 0 5 2 3.24 6.61 2.94 o 1 5 2 38.32 37.42 7.29 o 2 5 2 0.32 1.69 6.11 o 3 5 2 47.08 29.48 8.67 o -5 6 2 47.54 57.95 9.43 o -4 6 2 11.97 0.91 6.18 o -3 6 2 48.04 49.77 8.79 o -2 6 2 127.61 128.96 9.63 o -1 6 2 250.03 255.73 9.15 o 0 6 2 18.18 21.23 7.00 o 1 6 2 142.23 166.16 12.31 o 2 6 2 0.23 7.95 8.52 o -5 7 2 37.41 30.96 9.20 o -4 7 2 132.76 178.65 13.07 o -3 7 2 104.86 109.90 11.90 o -2 7 2 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