#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208628.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_2208628_Fobs loop_ _publ_author_name 'Li, Ming-Tian' 'Fu, Xu-Cheng' 'Wang, Cheng-Gang' _publ_section_title ; Aqua(2,2'-bipyridine)maleatocopper(II) dihydrate ; _journal_coeditor_code HK2020 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m916 _journal_page_last m918 _journal_volume 62 _journal_year 2006 _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 95.623 _cell_angle_gamma 90.000 _cell_length_a 8.9793 _cell_length_b 22.4871 _cell_length_c 7.7187 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hk2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ct2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.88 _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 26817.92 26734.60 741.96 o 2 0 0 623.92 698.07 29.00 o 3 0 0 2354.08 2396.07 75.91 o 4 0 0 1288.81 1357.05 55.84 o 5 0 0 2320.04 2305.80 97.19 o 6 0 0 1843.49 1651.99 74.90 o 7 0 0 2079.88 2004.53 101.37 o 8 0 0 511.69 389.63 79.74 o 9 0 0 433.98 501.57 125.32 o 10 0 0 34.11 66.92 44.36 o 11 0 0 326.80 282.19 74.45 o 1 1 0 4461.35 4816.02 101.83 o 2 1 0 2231.01 2088.63 51.38 o 3 1 0 2611.90 2412.04 59.38 o 4 1 0 237.35 262.27 18.63 o 5 1 0 722.13 715.90 45.41 o 6 1 0 1655.05 1627.86 54.18 o 7 1 0 1.31 -1.09 12.13 o 8 1 0 320.20 374.21 36.56 o 9 1 0 628.95 783.76 63.22 o 10 1 0 192.62 247.10 43.52 o 11 1 0 169.97 118.36 44.26 o 0 2 0 2521.60 2187.73 96.32 o 1 2 0 2690.80 2850.42 57.38 o 2 2 0 3457.57 3923.61 67.23 o 3 2 0 1647.24 1673.13 56.17 o 4 2 0 1421.63 1428.34 44.50 o 5 2 0 2787.65 2888.87 77.58 o 6 2 0 1587.06 1580.25 65.37 o 7 2 0 191.30 211.40 23.02 o 8 2 0 36.39 45.52 18.04 o 9 2 0 1.12 -28.87 22.72 o 10 2 0 33.41 14.18 27.20 o 11 2 0 8.28 41.31 37.18 o 1 3 0 303.96 270.30 11.94 o 2 3 0 3348.37 3393.16 72.51 o 3 3 0 6597.35 6441.64 120.36 o 4 3 0 1420.09 1333.42 41.56 o 5 3 0 953.84 850.94 53.50 o 6 3 0 69.20 75.59 18.02 o 7 3 0 639.82 597.38 36.57 o 8 3 0 78.50 119.35 24.36 o 9 3 0 98.71 124.53 32.70 o 10 3 0 416.53 480.25 56.07 o 11 3 0 174.07 275.17 60.29 o 0 4 0 2734.63 2615.82 124.15 o 1 4 0 390.43 365.75 17.50 o 2 4 0 1056.05 1107.72 28.73 o 3 4 0 5090.37 5156.87 99.95 o 4 4 0 310.33 295.58 19.94 o 5 4 0 2568.61 2302.59 60.29 o 6 4 0 5395.87 5133.13 122.90 o 7 4 0 526.94 520.16 44.80 o 8 4 0 124.34 80.18 21.41 o 9 4 0 161.30 142.24 42.54 o 10 4 0 50.53 13.12 39.42 o 11 4 0 328.17 344.26 65.98 o 1 5 0 9532.96 10334.19 251.98 o 2 5 0 1333.44 1405.12 34.43 o 3 5 0 8665.39 9249.29 183.30 o 4 5 0 1406.82 1607.09 44.65 o 5 5 0 219.64 258.79 21.58 o 6 5 0 327.72 345.83 36.21 o 7 5 0 18.29 21.48 16.98 o 8 5 0 561.35 560.18 50.65 o 9 5 0 3.53 -0.65 20.25 o 10 5 0 26.98 60.40 30.64 o 11 5 0 140.49 138.66 51.76 o 0 6 0 2185.63 2220.36 116.84 o 1 6 0 7663.72 7793.79 241.32 o 2 6 0 78.72 96.48 9.65 o 3 6 0 246.45 272.14 17.84 o 4 6 0 1697.90 1643.25 50.36 o 5 6 0 956.87 938.71 39.03 o 6 6 0 1310.08 1337.35 50.73 o 7 6 0 2326.53 2279.09 79.44 o 8 6 0 152.79 110.66 24.90 o 9 6 0 24.21 17.28 20.22 o 10 6 0 318.40 363.03 59.36 o 11 6 0 60.58 48.74 43.49 o 1 7 0 1224.68 1142.52 44.98 o 2 7 0 10934.96 11367.50 244.02 o 3 7 0 5901.76 5837.00 113.10 o 4 7 0 8564.45 8507.47 161.35 o 5 7 0 1351.90 1324.24 46.73 o 6 7 0 13.37 -2.61 12.16 o 7 7 0 414.22 448.11 45.11 o 8 7 0 143.51 123.64 27.08 o 9 7 0 988.78 1074.05 66.43 o 10 7 0 466.21 576.28 85.49 o 11 7 0 15.74 -17.61 39.09 o 0 8 0 19739.18 19686.55 813.10 o 1 8 0 4188.37 4263.54 148.23 o 2 8 0 1151.07 1296.04 43.39 o 3 8 0 1659.06 1753.18 45.96 o 4 8 0 40.07 13.65 9.51 o 5 8 0 163.94 122.70 26.74 o 6 8 0 1828.59 1775.25 68.11 o 7 8 0 351.15 313.36 32.77 o 8 8 0 81.31 86.52 23.30 o 9 8 0 141.05 117.00 31.10 o 10 8 0 6.12 2.42 33.96 o 11 8 0 25.23 20.25 41.82 o 1 9 0 5075.27 5432.03 184.94 o 2 9 0 976.41 1048.06 53.25 o 3 9 0 29.50 23.02 9.60 o 4 9 0 1839.45 1981.46 54.07 o 5 9 0 0.81 -13.75 10.37 o 6 9 0 0.23 1.06 13.54 o 7 9 0 88.67 72.42 20.77 o 8 9 0 134.62 133.54 29.93 o 9 9 0 87.51 111.82 32.08 o 10 9 0 44.41 75.75 41.21 o 11 9 0 0.18 21.95 56.66 o 0 10 0 7710.60 7802.61 358.08 o 1 10 0 8644.01 8846.01 283.49 o 2 10 0 83.12 83.84 13.09 o 3 10 0 268.55 289.41 22.79 o 4 10 0 73.31 55.03 13.60 o 5 10 0 1872.58 1827.62 60.92 o 6 10 0 2680.65 2578.58 143.01 o 7 10 0 1331.82 1429.72 76.65 o 8 10 0 5.59 23.25 22.44 o 9 10 0 2.36 14.87 26.54 o 10 10 0 153.02 131.10 53.01 o 1 11 0 2532.20 2870.61 117.47 o 2 11 0 5952.13 5759.96 139.04 o 3 11 0 2231.47 2095.44 59.77 o 4 11 0 3868.46 3746.22 94.38 o 5 11 0 87.70 68.98 16.92 o 6 11 0 298.45 255.32 44.99 o 7 11 0 972.54 1015.56 79.07 o 8 11 0 288.32 243.83 37.34 o 9 11 0 654.61 749.78 65.51 o 10 11 0 270.04 219.42 53.18 o 0 12 0 530.12 820.41 88.96 o 1 12 0 81.44 30.32 19.15 o 2 12 0 216.51 252.81 35.79 o 3 12 0 19.75 23.71 11.02 o 4 12 0 75.97 46.39 13.92 o 5 12 0 87.94 80.06 20.26 o 6 12 0 70.69 70.12 35.78 o 7 12 0 10.64 19.45 20.23 o 8 12 0 0.75 -4.77 28.05 o 9 12 0 83.89 26.37 34.58 o 10 12 0 2.89 -59.66 39.77 o 1 13 0 130.47 156.49 42.23 o 2 13 0 745.30 700.20 62.61 o 3 13 0 1697.17 1675.23 53.55 o 4 13 0 675.71 654.03 37.33 o 5 13 0 7.14 -11.61 15.48 o 6 13 0 13.86 31.06 21.98 o 7 13 0 16.06 27.57 29.86 o 8 13 0 331.30 370.35 78.49 o 9 13 0 243.41 278.97 51.49 o 10 13 0 175.49 114.77 51.30 o 0 14 0 1320.19 1295.28 119.34 o 1 14 0 3256.71 3477.34 144.96 o 2 14 0 826.28 841.31 70.08 o 3 14 0 273.32 215.26 37.85 o 4 14 0 104.00 136.81 22.72 o 5 14 0 254.08 278.61 39.11 o 6 14 0 824.65 803.42 69.34 o 7 14 0 808.45 1005.21 109.64 o 8 14 0 66.51 93.44 37.62 o 9 14 0 13.24 26.18 37.46 o 10 14 0 100.51 46.07 55.19 o 1 15 0 1421.54 1462.24 94.37 o 2 15 0 1798.14 1864.99 99.08 o 3 15 0 2326.62 2185.50 113.01 o 4 15 0 1854.46 1909.92 109.35 o 5 15 0 422.19 460.14 50.68 o 6 15 0 138.93 150.94 45.62 o 7 15 0 264.95 310.41 47.24 o 8 15 0 381.32 429.13 59.90 o 9 15 0 101.22 110.70 44.45 o 0 16 0 44.01 66.56 40.35 o 1 16 0 19.84 22.89 22.09 o 2 16 0 231.30 246.92 42.84 o 3 16 0 55.41 49.38 25.05 o 4 16 0 403.95 470.83 46.43 o 5 16 0 26.44 26.04 30.80 o 6 16 0 10.04 -1.35 22.97 o 7 16 0 192.81 237.32 76.02 o 8 16 0 0.32 5.60 29.94 o 9 16 0 70.56 115.18 49.70 o 1 17 0 164.75 171.63 38.24 o 2 17 0 848.20 900.12 81.56 o 3 17 0 4422.70 4624.17 195.47 o 4 17 0 4929.09 4928.10 207.27 o 5 17 0 399.05 318.34 54.87 o 6 17 0 130.64 124.54 59.85 o 7 17 0 189.15 288.33 47.73 o 8 17 0 772.90 814.46 98.03 o 9 17 0 499.49 436.24 84.38 o 0 18 0 3867.47 3849.18 239.10 o 1 18 0 839.30 799.11 86.43 o 2 18 0 382.68 311.53 48.42 o 3 18 0 1194.49 1185.43 99.55 o 4 18 0 29.77 44.31 29.72 o 5 18 0 963.99 1087.98 103.45 o 6 18 0 664.32 681.57 83.37 o 7 18 0 578.98 623.67 83.32 o 8 18 0 172.31 91.44 52.62 o 9 18 0 2.05 23.09 60.88 o 1 19 0 68.65 22.42 32.42 o 2 19 0 0.54 18.11 25.48 o 3 19 0 200.72 196.20 46.58 o 4 19 0 44.45 56.17 34.63 o 5 19 0 12.02 16.16 34.45 o 6 19 0 20.83 60.57 37.99 o 7 19 0 23.11 -34.09 37.56 o 8 19 0 56.94 93.86 61.94 o 0 20 0 309.61 244.79 68.65 o 1 20 0 8.22 -8.13 25.14 o 2 20 0 54.59 53.69 66.20 o 3 20 0 253.68 193.50 48.03 o 4 20 0 1.34 14.26 29.90 o 5 20 0 120.32 130.80 45.30 o 6 20 0 497.11 576.40 81.99 o 7 20 0 187.73 146.20 80.06 o 8 20 0 116.28 68.60 91.86 o 1 21 0 197.55 269.37 52.71 o 2 21 0 993.88 1038.92 157.32 o 3 21 0 1431.85 1399.38 117.99 o 4 21 0 776.42 758.27 87.70 o 5 21 0 95.16 161.32 50.74 o 6 21 0 85.31 162.56 51.59 o 7 21 0 143.30 150.46 60.82 o 8 21 0 337.57 457.53 128.63 o 0 22 0 395.84 298.56 84.52 o 1 22 0 411.35 422.12 109.95 o 2 22 0 5.87 6.09 26.59 o 3 22 0 135.39 186.64 50.71 o 4 22 0 545.87 505.92 74.67 o 5 22 0 724.39 766.45 157.30 o 6 22 0 367.51 393.04 75.77 o 7 22 0 342.50 462.01 87.93 o 1 23 0 90.79 91.21 44.20 o 2 23 0 91.27 70.48 40.58 o 3 23 0 150.36 246.96 57.59 o 4 23 0 5.06 2.01 54.09 o 5 23 0 0.37 16.57 42.58 o 6 23 0 86.70 127.30 59.70 o 7 23 0 144.42 202.52 71.84 o 0 24 0 1323.83 1399.48 178.33 o 1 24 0 1371.49 1495.33 129.94 o 2 24 0 607.10 623.67 231.11 o 3 24 0 9.66 44.09 102.85 o 4 24 0 181.49 226.20 58.56 o 5 24 0 230.74 253.87 65.87 o 6 24 0 306.33 321.35 92.30 o 1 25 0 1.84 10.32 40.44 o 2 25 0 481.67 483.59 77.02 o 3 25 0 557.47 656.96 92.05 o 4 25 0 529.97 824.39 195.95 o 5 25 0 195.13 396.59 80.50 o 0 26 0 20.93 9.50 58.21 o 1 26 0 52.62 54.82 48.00 o 2 26 0 66.75 72.42 63.19 o 3 26 0 99.72 63.17 52.21 o 4 26 0 11.29 26.89 51.75 o 5 26 0 64.11 78.97 62.35 o 1 27 0 60.59 185.03 64.07 o 2 27 0 147.29 209.04 69.51 o 3 27 0 504.95 746.02 110.49 o 4 27 0 76.59 106.57 61.01 o 0 28 0 510.06 766.17 157.09 o 1 28 0 336.56 310.06 78.24 o 2 28 0 181.96 310.33 81.37 o -11 1 1 11.05 17.31 52.40 o -10 1 1 73.03 65.01 48.53 o -9 1 1 406.19 468.40 55.87 o -8 1 1 32.31 6.84 14.32 o -7 1 1 81.92 86.29 18.12 o -6 1 1 1533.66 1499.12 60.23 o -5 1 1 669.22 676.71 33.46 o -4 1 1 3990.90 4123.94 87.04 o -3 1 1 3437.39 3261.30 74.13 o -2 1 1 7294.98 7569.30 162.40 o -1 1 1 7445.24 8102.59 167.74 o 0 1 1 6629.02 7360.32 135.74 o 1 1 1 657.75 689.78 24.08 o 2 1 1 5805.71 5859.71 103.06 o 3 1 1 169.46 166.57 10.66 o 4 1 1 2590.66 2478.22 50.97 o 5 1 1 3630.08 3525.83 67.90 o 6 1 1 631.84 599.10 30.18 o 7 1 1 256.56 242.89 34.23 o 8 1 1 228.57 196.81 32.00 o 9 1 1 313.39 352.82 54.43 o 10 1 1 518.51 494.54 56.99 o 11 1 1 214.19 229.51 52.49 o -11 2 1 467.32 494.39 86.71 o -10 2 1 559.34 589.04 130.98 o -9 2 1 274.19 320.82 50.92 o -8 2 1 1455.65 1352.85 76.70 o -7 2 1 281.22 316.40 36.43 o -6 2 1 1641.38 1387.73 51.85 o -5 2 1 6491.43 6244.87 139.90 o -4 2 1 16751.87 16466.49 351.14 o -3 2 1 978.66 924.89 30.98 o -2 2 1 8.19 16.48 8.76 o -1 2 1 1396.36 1414.59 31.86 o 0 2 1 11617.22 12696.05 255.50 o 1 2 1 22785.09 24754.41 694.62 o 2 2 1 485.60 451.64 14.38 o 3 2 1 1887.49 1817.15 36.58 o 4 2 1 139.06 143.72 11.61 o 5 2 1 515.40 467.91 21.97 o 6 2 1 567.57 596.03 41.70 o 7 2 1 2067.69 2040.64 76.13 o 8 2 1 700.98 685.01 57.27 o 9 2 1 49.48 24.07 24.56 o 10 2 1 74.54 57.40 33.25 o 11 2 1 13.55 -17.58 35.32 o -11 3 1 31.82 76.81 55.98 o -10 3 1 10.60 23.31 46.58 o -9 3 1 14.83 3.08 22.71 o -8 3 1 1006.72 979.28 55.14 o -7 3 1 1762.62 1800.43 67.36 o -6 3 1 20.26 21.11 11.72 o -5 3 1 532.06 473.70 40.96 o -4 3 1 2554.00 2569.26 74.77 o -3 3 1 2926.54 2599.15 75.54 o -2 3 1 3261.90 3372.49 70.29 o -1 3 1 1801.63 1730.31 48.48 o 0 3 1 2549.70 3028.04 78.88 o 1 3 1 65.80 74.51 6.98 o 2 3 1 470.82 426.94 23.78 o 3 3 1 298.73 321.51 14.63 o 4 3 1 44.33 29.37 7.63 o 5 3 1 31.88 50.03 9.90 o 6 3 1 389.63 363.59 31.68 o 7 3 1 21.91 61.38 18.10 o 8 3 1 496.52 527.97 54.99 o 9 3 1 852.83 816.68 66.50 o 10 3 1 100.28 129.91 35.70 o 11 3 1 74.08 27.98 41.74 o -11 4 1 243.46 374.73 84.89 o -10 4 1 46.78 114.30 51.33 o -9 4 1 298.73 329.83 40.74 o -8 4 1 76.16 63.61 27.41 o -7 4 1 65.45 93.69 20.12 o -6 4 1 602.55 645.27 39.38 o -5 4 1 1208.69 1202.12 46.13 o -4 4 1 2416.40 2458.52 74.78 o -3 4 1 2719.16 2676.27 66.92 o -2 4 1 1025.47 1053.21 29.16 o -1 4 1 605.52 604.72 22.55 o 0 4 1 726.77 826.07 26.02 o 1 4 1 304.48 336.72 22.25 o 2 4 1 6842.76 7132.88 139.66 o 3 4 1 281.27 369.54 16.70 o 4 4 1 1490.01 1628.92 52.95 o 5 4 1 429.14 475.51 21.26 o 6 4 1 756.72 698.44 43.00 o 7 4 1 831.90 765.27 48.29 o 8 4 1 64.67 90.21 38.61 o 9 4 1 0.46 4.54 23.68 o 10 4 1 63.22 30.20 30.44 o 11 4 1 93.43 43.78 39.83 o -11 5 1 18.24 162.25 91.52 o -10 5 1 65.56 108.95 54.14 o -9 5 1 938.28 951.85 67.86 o -8 5 1 1402.52 1364.93 75.70 o -7 5 1 3911.68 3858.48 105.13 o -6 5 1 1974.79 1962.60 63.73 o -5 5 1 105.46 119.28 23.08 o -4 5 1 101.04 69.12 17.83 o -3 5 1 5185.87 5238.51 107.38 o -2 5 1 4833.44 4641.98 95.43 o -1 5 1 6016.79 6226.99 135.75 o 0 5 1 1482.22 1568.98 43.20 o 1 5 1 436.37 447.57 35.98 o 2 5 1 4597.70 4842.88 100.20 o 3 5 1 2785.82 2642.22 58.43 o 4 5 1 2670.58 2333.93 47.35 o 5 5 1 3263.48 3045.30 64.84 o 6 5 1 2874.96 2669.33 101.50 o 7 5 1 574.42 520.01 42.19 o 8 5 1 806.70 814.17 53.98 o 9 5 1 723.15 784.39 65.47 o 10 5 1 651.82 676.53 66.46 o 11 5 1 197.02 198.97 49.85 o -11 6 1 54.61 55.19 58.01 o -10 6 1 399.04 433.61 63.42 o -9 6 1 279.83 351.77 44.53 o -8 6 1 54.60 62.95 24.21 o -7 6 1 27.69 19.11 15.96 o -6 6 1 1249.18 1288.19 55.59 o -5 6 1 3876.26 3742.15 94.18 o -4 6 1 1193.44 986.07 41.05 o -3 6 1 34.39 67.46 11.92 o -2 6 1 1034.82 1035.58 31.23 o -1 6 1 5297.77 5506.57 124.16 o 0 6 1 1155.90 1077.34 34.73 o 1 6 1 2167.21 2210.12 59.30 o 2 6 1 3038.37 3014.00 79.79 o 3 6 1 305.68 393.38 39.41 o 4 6 1 1274.74 1254.11 43.00 o 5 6 1 27.02 35.24 11.34 o 6 6 1 1533.01 1448.55 73.60 o 7 6 1 2804.08 2375.80 90.54 o 8 6 1 1019.61 1024.41 60.84 o 9 6 1 633.67 676.10 62.16 o 10 6 1 68.14 84.85 33.20 o 11 6 1 6.22 -45.79 37.34 o -11 7 1 14.91 -11.77 53.15 o -10 7 1 138.69 189.41 47.96 o -9 7 1 73.82 64.14 28.55 o -8 7 1 476.94 375.37 43.47 o -7 7 1 430.58 395.69 33.52 o -6 7 1 5.48 24.45 14.25 o -5 7 1 293.81 326.04 30.31 o -4 7 1 267.55 345.74 25.23 o -3 7 1 1794.53 1823.78 65.77 o -2 7 1 298.96 388.54 37.89 o -1 7 1 9.86 3.68 8.41 o 0 7 1 17.85 36.59 6.49 o 1 7 1 155.94 242.99 18.33 o 2 7 1 998.69 1017.50 40.05 o 3 7 1 1038.82 1016.47 33.43 o 4 7 1 69.36 74.71 9.43 o 5 7 1 423.26 453.44 40.49 o 6 7 1 0.80 -6.92 13.85 o 7 7 1 12.42 -2.40 15.11 o 8 7 1 0.01 15.39 18.54 o 9 7 1 371.54 344.60 46.90 o 10 7 1 0.93 -12.89 30.28 o 11 7 1 34.25 -7.72 46.94 o -11 8 1 59.35 29.29 56.54 o -10 8 1 117.77 134.96 43.31 o -9 8 1 311.17 293.38 41.61 o -8 8 1 124.78 111.93 27.67 o -7 8 1 538.32 565.72 41.42 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