#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212426.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_2212426_Fobs loop_ _publ_author_name 'Shi, Ai-E' 'Li, Bai-Yan' 'Hou, Guang-Feng' 'Gao, Jin-Sheng' _publ_section_title ; trans-Tetraaquabis(2,6-dimethylpyridinium-3,5-dicarboxylato)copper(II) tetrahydrate ; _journal_coeditor_code YA2038 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m471 _journal_page_last m473 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.220 _cell_angle_beta 102.550 _cell_angle_gamma 96.830 _cell_length_a 6.8671 _cell_length_b 9.2035 _cell_length_c 11.1080 _exptl_crystal_F_000 310.95 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file ya2038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lby1l in P-1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.90 _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 0 685.63 701.57 9.55 o 2 0 0 6455.31 6356.26 212.29 o 3 0 0 755.60 701.28 11.69 o 4 0 0 744.61 748.34 13.54 o 5 0 0 75.41 76.78 2.36 o 6 0 0 7.20 8.11 0.80 o 7 0 0 50.66 49.02 1.20 o 8 0 0 25.55 24.50 2.24 o -8 1 0 19.19 17.18 1.92 o -7 1 0 13.27 16.51 1.70 o -6 1 0 69.48 76.23 1.77 o -5 1 0 59.74 68.73 2.83 o -4 1 0 4.03 1.30 0.51 o -3 1 0 1197.24 1146.33 20.84 o -2 1 0 9622.00 10083.42 402.72 o -1 1 0 2747.91 2788.58 96.08 o 1 1 0 13.52 12.91 0.69 o 2 1 0 18.39 14.49 1.05 o 3 1 0 346.51 341.73 4.86 o 4 1 0 86.49 95.32 1.81 o 5 1 0 237.71 230.38 4.40 o 6 1 0 7.90 9.09 1.67 o 7 1 0 46.20 45.52 1.66 o 8 1 0 67.98 64.16 2.92 o -8 2 0 2.62 1.16 1.08 o -7 2 0 82.79 84.06 2.07 o -6 2 0 88.34 89.09 1.96 o -5 2 0 3.25 3.75 0.66 o -4 2 0 1715.46 1802.28 40.82 o -3 2 0 2697.31 2822.35 135.97 o -2 2 0 588.79 570.07 7.93 o -1 2 0 7.37 8.28 0.87 o 0 2 0 5.55 9.34 0.38 o 1 2 0 575.86 589.63 8.18 o 2 2 0 99.50 79.18 1.28 o 3 2 0 214.30 209.94 4.01 o 4 2 0 240.65 243.41 4.52 o 5 2 0 103.55 105.72 1.68 o 6 2 0 38.77 38.72 1.34 o 7 2 0 73.95 68.03 2.66 o 8 2 0 55.35 51.22 3.44 o -8 3 0 0.54 0.76 0.76 o -7 3 0 113.53 114.62 3.23 o -6 3 0 403.80 416.48 7.57 o -5 3 0 307.08 321.04 5.13 o -4 3 0 697.93 665.13 12.76 o -3 3 0 2.91 5.16 0.84 o -2 3 0 10.61 8.09 0.71 o -1 3 0 1234.77 1303.06 46.90 o 0 3 0 8.38 13.14 0.72 o 1 3 0 2064.80 2305.64 67.84 o 2 3 0 81.17 57.38 1.20 o 3 3 0 127.12 163.53 2.96 o 4 3 0 854.38 845.25 14.34 o 5 3 0 510.44 506.12 7.37 o 6 3 0 13.42 13.57 0.93 o 7 3 0 1.95 1.41 1.19 o -8 4 0 86.53 78.42 2.16 o -7 4 0 108.97 105.49 4.64 o -6 4 0 95.51 97.33 2.43 o -5 4 0 78.28 71.63 2.65 o -4 4 0 138.93 137.65 2.88 o -3 4 0 147.50 143.00 4.00 o -2 4 0 2.44 1.91 0.94 o -1 4 0 1320.59 1285.05 33.55 o 0 4 0 214.69 195.32 2.04 o 1 4 0 35.39 21.46 0.91 o 2 4 0 600.32 590.77 10.31 o 3 4 0 492.57 512.44 7.68 o 4 4 0 254.84 256.24 4.56 o 5 4 0 23.73 24.05 1.07 o 6 4 0 99.83 106.17 2.75 o 7 4 0 28.93 31.55 1.63 o -8 5 0 29.90 27.41 1.59 o -7 5 0 46.52 42.78 1.50 o -6 5 0 58.22 56.46 1.67 o -5 5 0 90.43 96.68 3.42 o -4 5 0 67.70 75.63 2.12 o -3 5 0 421.09 437.94 7.01 o -2 5 0 1270.55 1291.48 35.30 o -1 5 0 1.66 3.48 0.94 o 0 5 0 189.27 160.84 1.73 o 1 5 0 585.94 603.34 9.82 o 2 5 0 491.99 509.64 12.24 o 3 5 0 108.79 111.03 3.45 o 4 5 0 132.37 141.88 2.80 o 5 5 0 74.00 74.71 1.74 o 6 5 0 73.21 68.63 2.86 o -8 6 0 0.71 1.26 1.55 o -7 6 0 26.46 26.87 1.64 o -6 6 0 56.03 54.82 2.09 o -5 6 0 85.32 89.53 2.62 o -4 6 0 1.51 4.46 1.18 o -3 6 0 252.53 242.66 5.86 o -2 6 0 503.37 462.89 11.00 o -1 6 0 93.39 86.03 2.83 o 0 6 0 695.04 776.00 11.89 o 1 6 0 24.65 28.13 1.74 o 2 6 0 72.61 66.25 1.84 o 3 6 0 414.82 411.75 6.14 o 4 6 0 178.72 181.18 3.43 o 5 6 0 58.68 61.22 1.56 o 6 6 0 0.63 0.82 1.03 o -7 7 0 77.98 75.23 4.31 o -6 7 0 14.25 16.30 1.74 o -5 7 0 7.34 7.32 1.20 o -4 7 0 138.18 130.92 3.56 o -3 7 0 260.04 249.77 6.84 o -2 7 0 234.62 230.32 6.33 o -1 7 0 6.44 11.11 0.61 o 0 7 0 135.28 139.29 4.14 o 1 7 0 345.65 354.92 7.45 o 2 7 0 458.59 435.40 8.83 o 3 7 0 126.62 125.92 1.86 o 4 7 0 18.82 17.91 2.00 o 5 7 0 59.90 58.54 4.43 o -7 8 0 2.40 2.00 1.59 o -6 8 0 125.82 121.63 4.86 o -5 8 0 0.89 2.03 1.67 o -4 8 0 52.81 46.18 2.90 o -3 8 0 256.23 251.73 7.35 o -2 8 0 117.42 122.68 4.36 o -1 8 0 112.30 131.44 2.50 o 0 8 0 114.99 101.80 6.13 o 1 8 0 297.82 280.99 5.69 o 2 8 0 83.17 87.93 4.61 o 3 8 0 5.17 7.70 1.30 o 4 8 0 19.26 18.20 1.85 o -6 9 0 45.22 45.22 5.94 o -5 9 0 41.25 33.41 2.97 o -4 9 0 31.54 31.81 2.90 o -3 9 0 69.74 71.28 3.77 o -2 9 0 226.84 222.69 3.64 o -1 9 0 242.16 248.20 5.72 o 0 9 0 5.62 5.69 1.45 o 1 9 0 44.81 55.35 2.97 o 2 9 0 123.44 122.96 4.19 o 3 9 0 49.87 48.63 2.32 o -5 10 0 82.17 74.33 4.57 o -4 10 0 67.64 53.51 3.92 o -3 10 0 18.62 17.68 4.78 o -2 10 0 40.72 31.38 22.36 o -1 10 0 85.04 97.14 5.80 o 0 10 0 3.15 4.95 1.97 o 1 10 0 66.55 66.01 2.84 o 2 10 0 68.60 68.58 3.95 o -3 11 0 5.92 4.20 2.54 o -2 11 0 55.97 55.73 3.84 o -1 11 0 22.33 23.74 2.43 o 0 -11 1 19.16 18.35 2.82 o 1 -11 1 13.68 15.22 2.14 o 2 -11 1 113.02 132.22 5.18 o 3 -11 1 66.99 68.92 3.66 o -2 -10 1 12.28 12.09 1.84 o -1 -10 1 63.42 66.12 2.79 o 0 -10 1 17.80 25.22 4.49 o 1 -10 1 43.18 46.57 2.50 o 2 -10 1 111.74 102.46 6.20 o 3 -10 1 122.05 117.27 5.08 o 4 -10 1 64.73 62.57 3.91 o 5 -10 1 35.08 37.39 3.19 o -3 -9 1 42.31 45.48 3.12 o -2 -9 1 1.24 1.58 1.25 o -1 -9 1 120.69 117.98 3.94 o 0 -9 1 118.71 116.03 3.35 o 1 -9 1 278.13 287.91 14.99 o 2 -9 1 303.38 289.68 4.12 o 3 -9 1 23.25 22.61 2.39 o 4 -9 1 15.85 21.81 2.39 o 5 -9 1 10.61 10.50 2.10 o 6 -9 1 15.16 11.52 3.84 o -4 -8 1 3.29 6.66 1.96 o -3 -8 1 134.72 134.65 5.52 o -2 -8 1 259.76 252.27 5.16 o -1 -8 1 148.68 159.18 3.74 o 0 -8 1 178.73 184.10 4.03 o 1 -8 1 486.67 478.65 18.06 o 2 -8 1 83.60 88.07 3.55 o 3 -8 1 15.81 14.63 1.88 o 4 -8 1 105.78 98.33 3.77 o 5 -8 1 2.86 3.69 1.67 o 6 -8 1 19.17 21.73 2.25 o 7 -8 1 252.69 237.81 7.56 o -5 -7 1 93.01 92.04 2.54 o -4 -7 1 131.30 121.60 5.15 o -3 -7 1 165.86 165.08 2.54 o -2 -7 1 560.57 571.04 15.23 o -1 -7 1 173.07 187.45 3.86 o 0 -7 1 40.13 43.14 2.08 o 1 -7 1 38.17 31.06 0.98 o 2 -7 1 204.89 203.43 5.38 o 3 -7 1 5.81 5.07 1.52 o 4 -7 1 5.21 6.08 2.68 o 5 -7 1 324.11 360.78 13.04 o 6 -7 1 111.80 116.01 3.30 o 7 -7 1 1.85 2.05 0.89 o -6 -6 1 92.80 90.64 2.16 o -5 -6 1 303.90 303.06 5.12 o -4 -6 1 120.51 119.79 3.08 o -3 -6 1 81.45 84.90 1.90 o -2 -6 1 375.73 428.87 14.72 o -1 -6 1 8.83 8.91 1.59 o 0 -6 1 279.30 292.53 7.08 o 1 -6 1 303.76 267.99 5.91 o 2 -6 1 1.14 1.01 1.09 o 3 -6 1 239.77 242.26 5.75 o 4 -6 1 113.05 117.87 2.38 o 5 -6 1 161.31 165.88 4.46 o 6 -6 1 49.86 48.84 1.53 o 7 -6 1 3.77 3.67 0.85 o 8 -6 1 13.66 11.45 1.23 o -7 -5 1 21.96 22.56 1.32 o -6 -5 1 98.04 96.86 3.45 o -5 -5 1 156.61 156.90 4.14 o -4 -5 1 215.42 232.05 4.08 o -3 -5 1 27.47 29.77 1.18 o -2 -5 1 35.05 26.10 1.63 o -1 -5 1 114.96 112.70 3.12 o 0 -5 1 502.53 531.40 14.12 o 1 -5 1 166.07 156.67 3.35 o 2 -5 1 190.34 163.80 3.57 o 3 -5 1 843.10 855.84 15.82 o 4 -5 1 3.49 4.71 0.73 o 5 -5 1 72.42 75.54 1.69 o 6 -5 1 144.68 137.78 2.52 o 7 -5 1 19.40 18.25 1.11 o 8 -5 1 57.21 48.14 2.68 o -7 -4 1 1.96 0.68 0.83 o -6 -4 1 146.16 142.56 2.40 o -5 -4 1 270.72 260.08 7.82 o -4 -4 1 14.31 19.71 3.13 o -3 -4 1 67.15 74.24 2.82 o -2 -4 1 355.39 340.61 5.38 o -1 -4 1 3499.38 3651.98 145.77 o 0 -4 1 1.35 1.96 0.94 o 1 -4 1 4.16 13.69 1.59 o 2 -4 1 1223.98 1259.67 24.06 o 3 -4 1 1087.84 1075.56 23.40 o 4 -4 1 8.77 11.16 1.59 o 5 -4 1 3.77 5.07 0.80 o 6 -4 1 351.27 344.04 5.98 o 7 -4 1 155.21 146.77 2.83 o 8 -4 1 0.78 0.72 0.97 o -7 -3 1 87.05 74.94 1.82 o -6 -3 1 28.45 30.62 1.78 o -5 -3 1 2.48 1.66 0.79 o -4 -3 1 416.49 408.39 6.65 o -3 -3 1 145.49 159.61 2.57 o -2 -3 1 148.17 180.57 3.08 o -1 -3 1 6906.58 4432.20 604.81 o 0 -3 1 1660.12 1871.28 55.62 o 1 -3 1 705.29 766.49 17.99 o 2 -3 1 294.41 267.72 3.81 o 3 -3 1 211.48 235.96 3.35 o 4 -3 1 1119.46 1143.16 21.89 o 5 -3 1 440.10 432.02 6.48 o 6 -3 1 22.80 22.57 0.91 o 7 -3 1 7.37 8.80 1.27 o 8 -3 1 26.42 26.81 1.23 o -8 -2 1 28.02 28.49 1.20 o -7 -2 1 8.23 6.94 1.57 o -6 -2 1 4.51 4.27 1.09 o -5 -2 1 121.28 124.19 2.83 o -4 -2 1 535.43 552.25 18.29 o -3 -2 1 1229.44 1248.17 23.27 o -2 -2 1 10.78 8.49 1.16 o -1 -2 1 47.79 39.50 1.07 o 0 -2 1 783.50 828.51 12.31 o 1 -2 1 474.00 480.27 8.59 o 2 -2 1 1334.92 1434.01 26.39 o 3 -2 1 730.60 713.44 10.44 o 4 -2 1 882.71 929.93 19.18 o 5 -2 1 36.98 41.41 1.41 o 6 -2 1 3.10 2.83 0.48 o 7 -2 1 83.25 79.08 1.61 o 8 -2 1 10.98 11.16 2.61 o -8 -1 1 18.70 22.15 1.84 o -7 -1 1 82.16 85.39 2.36 o -6 -1 1 7.30 6.86 1.45 o -5 -1 1 455.68 437.09 7.13 o -4 -1 1 660.63 684.83 21.39 o -3 -1 1 9.08 11.95 2.64 o -2 -1 1 1.41 7.39 3.51 o -1 -1 1 1766.49 1750.36 34.22 o 1 -1 1 256.20 280.50 4.26 o 2 -1 1 399.09 376.21 4.54 o 3 -1 1 1585.24 1721.45 48.35 o 4 -1 1 208.68 239.85 3.20 o 5 -1 1 15.13 17.32 0.83 o 6 -1 1 13.84 14.95 1.59 o 7 -1 1 133.96 122.87 3.02 o 8 -1 1 11.11 7.68 2.39 o -8 0 1 7.03 6.18 0.82 o -7 0 1 81.20 80.66 3.23 o -6 0 1 426.92 419.82 8.00 o -5 0 1 223.90 223.20 10.49 o -4 0 1 809.43 909.89 19.65 o -3 0 1 72.44 53.12 1.49 o -2 0 1 19854.22 19064.96 940.92 o -1 0 1 405.99 19.34 0.60 o 1 0 1 2547.17 2537.13 43.56 o 2 0 1 123.70 155.31 2.19 o 3 0 1 391.66 377.91 4.51 o 4 0 1 361.03 373.25 5.27 o 5 0 1 31.23 31.54 0.82 o 6 0 1 2.55 1.66 0.53 o 7 0 1 79.82 70.71 4.51 o 8 0 1 64.35 59.74 3.99 o -8 1 1 183.75 161.34 2.97 o -7 1 1 132.00 125.49 3.59 o -6 1 1 144.94 155.31 4.25 o -5 1 1 2.58 34.70 18.00 o -4 1 1 3776.16 4093.25 128.23 o -3 1 1 2493.18 2531.58 62.69 o -2 1 1 106.12 97.40 2.88 o -1 1 1 125.79 118.74 1.93 o 0 1 1 583.71 526.71 6.18 o 1 1 1 1073.54 1086.59 15.45 o 2 1 1 3.72 2.23 0.40 o 3 1 1 211.64 187.72 3.17 o 4 1 1 12.70 11.56 0.83 o 5 1 1 119.90 118.02 1.86 o 6 1 1 140.05 142.84 2.33 o 7 1 1 39.21 39.63 1.19 o 8 1 1 60.83 71.77 7.03 o -8 2 1 1.88 1.50 0.74 o -7 2 1 5.68 3.80 0.97 o -6 2 1 432.09 433.55 9.86 o -5 2 1 253.22 273.76 7.10 o -4 2 1 614.33 619.69 11.11 o -3 2 1 1551.81 1571.62 50.65 o -2 2 1 11.25 21.66 1.27 o -1 2 1 82.12 85.52 2.00 o 0 2 1 311.71 257.71 4.59 o 1 2 1 88.26 74.08 1.90 o 2 2 1 77.23 62.34 1.00 o 3 2 1 145.95 148.00 2.85 o 4 2 1 172.75 180.45 2.44 o 5 2 1 220.89 224.83 2.86 o 6 2 1 187.19 180.68 4.07 o 7 2 1 34.21 33.82 1.27 o -8 3 1 56.50 52.28 2.14 o -7 3 1 159.66 150.00 4.40 o -6 3 1 308.48 296.50 9.44 o -5 3 1 37.04 46.93 2.03 o -4 3 1 93.00 92.74 2.23 o -3 3 1 544.09 525.01 9.88 o -2 3 1 40.91 51.28 1.92 o -1 3 1 1730.02 1858.48 39.86 o 0 3 1 3.90 1.74 0.32 o 1 3 1 544.14 689.32 8.50 o 2 3 1 1086.28 1052.71 17.95 o 3 3 1 850.63 886.84 15.03 o 4 3 1 466.04 478.87 25.42 o 5 3 1 132.70 137.48 2.81 o 6 3 1 63.26 60.73 1.83 o 7 3 1 25.31 28.92 2.25 o -8 4 1 31.65 29.91 1.70 o -7 4 1 122.45 122.46 2.74 o -6 4 1 74.61 70.36 1.95 o -5 4 1 0.82 1.74 0.90 o -4 4 1 67.35 71.57 2.14 o -3 4 1 1766.96 1914.31 52.71 o -2 4 1 47.32 57.78 1.45 o -1 4 1 902.20 1143.95 21.79 o 0 4 1 1287.60 1345.97 24.36 o 1 4 1 2567.96 2735.57 125.69 o 2 4 1 736.84 765.19 13.00 o 3 4 1 28.33 27.61 2.36 o 4 4 1 370.71 369.60 6.36 o 5 4 1 108.03 115.11 2.20 o 6 4 1 12.24 13.21 0.99 o -8 5 1 26.97 23.79 6.01 o -7 5 1 61.17 62.08 3.31 o -6 5 1 6.78 6.76 1.88 o -5 5 1 109.25 116.00 2.68 o -4 5 1 236.17 239.55 5.13 o -3 5 1 2.00 0.87 0.81 o -2 5 1 380.50 363.75 10.68 o -1 5 1 181.28 195.67 4.51 o 0 5 1 852.69 884.35 15.44 o 1 5 1 1530.75 1539.66 27.01 o 2 5 1 316.95 325.11 4.07 o 3 5 1 1.16 2.30 0.62 o 4 5 1 124.62 122.97 2.18 o 5 5 1 142.57 130.46 9.69 o 6 5 1 0.67 0.98 0.83 o -8 6 1 0.25 0.92 1.70 o -7 6 1 64.05 63.64 4.31 o -6 6 1 57.03 65.43 2.54 o -5 6 1 6.05 4.72 1.06 o -4 6 1 16.10 13.58 1.92 o -3 6 1 268.64 269.90 11.37 o -2 6 1 1684.39 1715.05 61.19 o -1 6 1 74.26 66.76 1.43 o 0 6 1 33.32 32.52 1.23 o 1 6 1 751.37 768.37 15.37 o 2 6 1 229.77 212.30 4.50 o 3 6 1 22.54 23.17 0.86 o 4 6 1 4.31 3.06 0.63 o 5 6 1 99.13 93.89 1.79 o -7 7 1 0.52 0.81 1.31 o -6 7 1 59.89 59.77 5.15 o -5 7 1 137.15 140.06 3.47 o -4 7 1 207.50 208.56 5.02 o -3 7 1 120.56 121.46 4.50 o -2 7 1 175.41 172.64 8.36 o -1 7 1 123.13 124.26 2.21 o 0 7 1 351.42 312.75 4.08 o 1 7 1 305.84 309.93 5.77 o 2 7 1 37.25 29.61 1.99 o 3 7 1 19.90 20.06 3.66 o 4 7 1 111.94 105.72 1.85 o 5 7 1 70.09 71.86 3.66 o -7 8 1 0.87 1.28 1.52 o -6 8 1 126.43 120.79 4.86 o -5 8 1 177.01 172.19 4.32 o -4 8 1 15.09 18.98 2.46 o -3 8 1 89.11 102.94 4.35 o -2 8 1 175.02 152.56 2.43 o -1 8 1 251.68 225.00 3.11 o 0 8 1 1.08 5.55 1.70 o 1 8 1 0.77 1.79 1.40 o 2 8 1 150.42 142.72 3.41 o 3 8 1 159.24 153.55 4.68 o 4 8 1 8.74 9.43 1.55 o -6 9 1 46.19 47.18 3.84 o -5 9 1 50.68 54.65 6.45 o -4 9 1 40.42 44.14 3.41 o -3 9 1 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