#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220322.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_2220322_Fobs loop_ _publ_author_name 'Han, Ke-Fei' 'Wu, Hui-Yong' 'Wang, Zhong-Ming' 'Guo, Hong-You' _publ_section_title ; Di-\m~2~-chlorido-bis[aqua(2,2'-bipyridine-4,4'-dicarboxylic acid-\k^2^N,N')(nitrato-\kO)copper(II)] ; _journal_coeditor_code RT2020 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1607 _journal_page_last m1608 _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 92.315 _cell_angle_beta 103.384 _cell_angle_gamma 98.556 _cell_length_a 6.9500 _cell_length_b 8.1490 _cell_length_c 13.5480 _exptl_crystal_F_000 426.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file rt2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 256.06 _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 2101.60 1913.48 89.69 o 2 0 0 207.00 225.87 8.21 o 3 0 0 1541.69 1524.19 63.77 o 4 0 0 1750.57 1829.68 27.27 o 5 0 0 146.08 143.25 4.23 o 6 0 0 57.65 60.21 2.36 o 7 0 0 16.43 19.48 2.83 o 8 0 0 34.94 34.42 1.51 o -8 1 0 84.48 90.74 1.42 o -7 1 0 1.31 5.47 2.55 o -6 1 0 53.34 55.82 1.42 o -5 1 0 40.43 44.29 2.80 o -4 1 0 173.04 151.14 0.70 o -3 1 0 863.62 937.18 7.71 o -2 1 0 561.65 674.35 14.24 o -1 1 0 1484.15 1454.08 75.28 o 0 1 0 6473.61 5763.32 2.31 o 1 1 0 12843.65 11566.74 162.71 o 2 1 0 255.31 259.29 5.41 o 3 1 0 1536.69 1605.35 11.23 o 4 1 0 5517.27 5744.29 57.81 o 5 1 0 83.83 70.82 2.11 o 6 1 0 35.15 33.26 0.72 o 7 1 0 5.55 7.95 1.35 o 8 1 0 32.02 36.57 3.47 o -8 2 0 56.86 57.23 2.30 o -7 2 0 56.60 58.90 1.20 o -6 2 0 0.12 0.70 1.34 o -5 2 0 41.22 35.10 0.71 o -4 2 0 27.90 19.33 0.78 o -3 2 0 68.14 49.23 0.47 o -2 2 0 4568.14 4568.12 59.98 o -1 2 0 306.31 274.15 5.05 o 0 2 0 279.87 310.23 0.52 o 1 2 0 3647.76 3539.27 72.52 o 2 2 0 55.56 82.31 1.69 o 3 2 0 390.51 366.52 6.93 o 4 2 0 1170.22 1223.51 61.53 o 5 2 0 419.63 410.30 8.72 o 6 2 0 3.66 8.80 3.82 o 7 2 0 23.10 19.99 1.21 o 8 2 0 26.66 25.90 1.20 o -8 3 0 104.23 99.29 2.16 o -7 3 0 149.74 152.17 6.19 o -6 3 0 3.53 5.46 0.83 o -5 3 0 70.41 56.93 1.03 o -4 3 0 228.08 219.42 1.36 o -3 3 0 872.64 845.58 4.97 o -2 3 0 1.19 3.30 0.53 o -1 3 0 521.78 589.49 9.28 o 0 3 0 1223.65 1212.34 1.10 o 1 3 0 5198.59 5073.09 52.07 o 2 3 0 1837.65 1983.96 6.52 o 3 3 0 608.16 694.61 17.72 o 4 3 0 575.12 571.44 13.11 o 5 3 0 860.02 893.90 22.29 o 6 3 0 1.69 1.57 0.79 o 7 3 0 137.68 137.12 2.44 o -8 4 0 73.11 65.16 3.13 o -7 4 0 92.60 103.44 1.80 o -6 4 0 9.45 6.05 2.10 o -5 4 0 42.04 41.30 1.25 o -4 4 0 233.94 195.06 3.59 o -3 4 0 716.79 659.06 17.35 o -2 4 0 42.22 42.36 3.73 o -1 4 0 478.15 488.43 9.48 o 0 4 0 11.02 15.45 0.56 o 1 4 0 3691.99 3767.17 2.91 o 2 4 0 1493.99 1490.81 1.71 o 3 4 0 186.51 186.26 2.94 o 4 4 0 201.01 223.90 1.94 o 5 4 0 1038.64 1056.41 8.82 o 6 4 0 23.35 25.89 2.49 o 7 4 0 19.05 24.54 1.80 o -8 5 0 63.13 57.80 3.79 o -7 5 0 211.40 215.49 2.81 o -6 5 0 10.44 12.63 1.27 o -5 5 0 75.02 79.81 1.33 o -4 5 0 468.72 449.74 4.35 o -3 5 0 23.04 21.66 0.66 o -2 5 0 312.75 383.85 9.91 o -1 5 0 9.16 10.25 0.70 o 0 5 0 389.64 415.16 0.79 o 1 5 0 429.57 451.53 10.49 o 2 5 0 198.13 213.47 3.48 o 3 5 0 12.14 11.50 0.66 o 4 5 0 13.62 9.69 0.84 o 5 5 0 531.27 553.69 1.24 o 6 5 0 452.59 429.07 1.90 o -6 6 0 135.32 132.55 2.54 o -5 6 0 55.71 65.17 3.22 o -4 6 0 195.90 185.27 6.32 o -3 6 0 377.04 370.21 5.10 o -2 6 0 106.48 108.29 0.78 o -1 6 0 5.29 8.14 0.86 o 0 6 0 505.41 525.72 9.15 o 1 6 0 296.04 288.60 6.47 o 2 6 0 133.95 129.96 0.95 o 3 6 0 3.96 5.38 2.15 o 4 6 0 135.84 151.48 7.43 o 5 6 0 185.67 164.08 0.99 o 6 6 0 146.01 138.35 4.41 o -7 7 0 114.37 100.18 2.72 o -6 7 0 219.87 232.40 1.61 o -5 7 0 43.57 41.78 1.64 o -4 7 0 267.06 271.82 8.79 o -3 7 0 487.56 479.95 1.58 o -2 7 0 405.71 418.71 1.65 o -1 7 0 3.25 -1.08 1.08 o 0 7 0 122.58 146.97 3.20 o 1 7 0 263.30 314.05 11.73 o 2 7 0 2.99 1.17 0.91 o 3 7 0 90.92 92.00 1.72 o 4 7 0 15.17 15.00 1.07 o 5 7 0 24.39 20.25 2.25 o -6 8 0 193.99 184.57 2.38 o -5 8 0 11.43 16.73 1.77 o -4 8 0 104.37 111.95 1.22 o -3 8 0 369.89 350.91 10.76 o -2 8 0 609.16 621.37 2.07 o -1 8 0 0.46 2.42 1.07 o 0 8 0 62.88 69.10 1.54 o 1 8 0 337.42 318.38 5.88 o 2 8 0 176.65 206.71 5.03 o 3 8 0 21.01 15.37 2.37 o 4 8 0 97.58 96.04 1.74 o -5 9 0 48.36 49.50 1.95 o -4 9 0 20.85 21.00 3.12 o -3 9 0 578.90 590.32 2.70 o -2 9 0 102.46 92.37 1.49 o -1 9 0 1.09 0.68 1.00 o 0 9 0 37.47 36.34 3.86 o 1 9 0 18.93 21.19 2.05 o 2 9 0 322.56 304.23 15.74 o 3 9 0 16.63 16.39 1.40 o -4 10 0 3.42 1.84 1.80 o -3 10 0 215.33 221.70 2.10 o -2 10 0 333.67 320.52 2.19 o -1 10 0 74.83 70.84 4.29 o 0 10 0 0.02 1.28 2.74 o 1 10 0 74.55 70.62 1.61 o -1 -10 1 307.12 304.95 6.00 o 0 -10 1 155.29 148.94 1.95 o 1 -10 1 1.87 4.59 2.82 o 2 -10 1 118.31 108.79 1.80 o 3 -10 1 55.80 64.09 3.73 o 4 -10 1 3.02 7.27 1.89 o -3 -9 1 11.11 9.93 2.64 o -2 -9 1 1.02 1.72 1.56 o -1 -9 1 541.34 489.68 39.11 o 0 -9 1 127.90 148.61 1.54 o 1 -9 1 6.39 3.37 1.05 o 2 -9 1 194.79 176.62 1.68 o 3 -9 1 359.52 343.60 2.07 o 4 -9 1 3.02 13.22 3.51 o 5 -9 1 0.40 4.48 2.49 o -4 -8 1 2.94 2.16 1.20 o -3 -8 1 81.37 92.73 3.28 o -2 -8 1 15.42 17.97 1.94 o -1 -8 1 308.08 319.05 11.75 o 0 -8 1 958.89 969.58 23.24 o 1 -8 1 40.92 35.80 1.18 o 2 -8 1 161.84 166.89 1.57 o 3 -8 1 896.89 842.22 2.75 o 4 -8 1 236.66 241.99 1.79 o 5 -8 1 0.52 1.79 1.24 o 6 -8 1 8.68 10.49 1.42 o -5 -7 1 71.20 57.99 1.40 o -4 -7 1 79.60 81.46 1.24 o -3 -7 1 15.81 25.40 1.09 o -2 -7 1 39.04 24.91 1.25 o -1 -7 1 184.66 166.03 6.70 o 0 -7 1 409.19 411.18 6.33 o 1 -7 1 527.82 525.51 1.73 o 2 -7 1 61.36 65.26 2.43 o 3 -7 1 401.27 370.87 12.28 o 4 -7 1 690.91 681.68 20.51 o 5 -7 1 0.23 1.43 1.13 o 6 -7 1 57.50 65.62 1.95 o 7 -7 1 62.46 56.64 2.53 o -6 -6 1 90.41 91.71 1.05 o -5 -6 1 188.34 160.34 3.69 o -4 -6 1 589.39 603.37 12.34 o -3 -6 1 11.30 12.11 0.96 o -2 -6 1 73.59 59.46 1.16 o -1 -6 1 563.30 545.61 12.51 o 0 -6 1 651.54 683.89 1.05 o 2 -6 1 72.45 84.70 1.09 o 3 -6 1 1.96 4.18 1.58 o 4 -6 1 1066.19 1002.79 18.88 o 5 -6 1 331.01 349.04 1.78 o 6 -6 1 159.14 161.87 7.31 o 7 -6 1 101.35 99.61 4.09 o -7 -5 1 45.24 45.22 1.26 o -6 -5 1 57.90 51.32 2.02 o -5 -5 1 960.30 1071.85 32.27 o -4 -5 1 2084.20 2118.14 85.40 o -3 -5 1 77.32 80.05 0.95 o -2 -5 1 629.58 599.46 10.92 o -1 -5 1 186.36 191.56 2.41 o 0 -5 1 1125.94 1167.73 14.10 o 1 -5 1 285.86 266.10 1.03 o 2 -5 1 1.86 7.05 3.04 o 3 -5 1 899.00 956.44 5.47 o 4 -5 1 1120.26 1043.12 33.99 o 5 -5 1 471.93 478.24 1.94 o 6 -5 1 7.99 12.25 1.52 o 7 -5 1 131.77 134.35 3.47 o 8 -5 1 79.91 88.26 3.97 o -7 -4 1 116.12 106.84 6.69 o -6 -4 1 17.66 15.39 1.09 o -5 -4 1 765.12 714.03 6.82 o -4 -4 1 1105.32 1239.94 27.51 o -3 -4 1 717.72 715.71 19.98 o -2 -4 1 5.92 6.94 0.46 o -1 -4 1 1314.34 1337.18 16.67 o 0 -4 1 720.94 750.11 1.10 o 1 -4 1 12.98 16.94 1.23 o 2 -4 1 316.04 254.39 0.92 o 3 -4 1 122.84 100.38 1.31 o 4 -4 1 884.23 854.81 14.32 o 5 -4 1 1189.05 1160.10 2.06 o 6 -4 1 238.10 270.85 1.80 o 7 -4 1 4.86 6.84 1.25 o 8 -4 1 297.80 312.73 5.48 o -8 -3 1 136.00 123.99 1.62 o -7 -3 1 134.64 146.01 2.85 o -6 -3 1 25.22 25.49 1.89 o -5 -3 1 461.44 458.88 1.58 o -4 -3 1 1003.58 1046.05 38.42 o -3 -3 1 315.95 318.31 4.62 o -2 -3 1 87.03 103.59 0.92 o -1 -3 1 1068.06 1055.59 1.12 o 0 -3 1 600.82 556.05 0.80 o 1 -3 1 309.85 323.30 2.59 o 2 -3 1 1.62 1.08 0.42 o 3 -3 1 2.20 4.98 0.47 o 4 -3 1 107.85 107.43 0.96 o 5 -3 1 1295.92 1276.42 41.57 o 6 -3 1 398.52 409.22 14.70 o 7 -3 1 79.38 75.19 1.28 o 8 -3 1 253.44 268.57 5.10 o -8 -2 1 39.26 36.59 1.21 o -7 -2 1 230.03 216.31 4.44 o -6 -2 1 94.69 107.06 3.04 o -5 -2 1 242.13 231.04 4.63 o -4 -2 1 1202.86 1280.04 50.69 o -3 -2 1 4517.96 4589.16 66.91 o -2 -2 1 1553.75 1758.44 32.92 o -1 -2 1 1478.00 1391.47 22.16 o 0 -2 1 412.43 377.54 0.64 o 1 -2 1 726.24 677.39 8.84 o 2 -2 1 168.03 146.73 0.93 o 3 -2 1 249.05 252.61 8.86 o 4 -2 1 60.26 52.59 0.65 o 5 -2 1 48.28 41.57 1.89 o 6 -2 1 208.97 209.57 1.52 o 7 -2 1 16.14 14.62 1.20 o 8 -2 1 147.72 151.98 2.87 o -8 -1 1 52.76 51.43 2.39 o -7 -1 1 159.09 184.67 10.90 o -6 -1 1 153.27 144.02 4.02 o -5 -1 1 83.02 78.36 2.37 o -4 -1 1 3505.20 3675.46 27.79 o -3 -1 1 2270.95 2222.83 62.68 o -2 -1 1 2192.78 2187.51 3.66 o -1 -1 1 47.02 71.45 1.30 o 1 -1 1 4226.86 3702.95 242.50 o 2 -1 1 594.25 568.63 3.73 o 3 -1 1 47.57 34.46 2.13 o 4 -1 1 201.69 177.62 3.98 o 5 -1 1 542.52 561.58 19.08 o 6 -1 1 71.35 63.95 0.84 o 7 -1 1 2.64 4.26 1.14 o 8 -1 1 30.24 33.79 1.25 o -8 0 1 8.28 11.63 1.25 o -7 0 1 31.52 35.20 1.86 o -6 0 1 3.01 4.85 1.08 o -5 0 1 145.36 136.96 11.79 o -4 0 1 2622.49 2565.10 45.83 o -3 0 1 1187.25 1123.29 25.88 o -2 0 1 11.25 15.48 0.89 o -1 0 1 206.13 206.34 7.72 o 0 0 1 1124.49 0.05 0.58 o 1 0 1 1292.79 1232.90 27.22 o 2 0 1 552.17 676.45 0.94 o 3 0 1 146.13 162.74 2.16 o 4 0 1 216.82 194.54 2.24 o 5 0 1 363.22 357.69 12.93 o 6 0 1 2.10 2.02 0.76 o 7 0 1 121.24 115.66 3.15 o 8 0 1 4.44 2.51 1.10 o -8 1 1 4.12 2.05 1.30 o -7 1 1 59.41 61.14 2.08 o -6 1 1 136.60 128.72 3.70 o -5 1 1 11.27 15.54 0.71 o -4 1 1 53.97 41.01 3.07 o -3 1 1 2163.78 2138.34 2.41 o -2 1 1 961.40 1108.33 1.24 o -1 1 1 191.39 182.29 0.40 o 0 1 1 281.04 255.83 4.24 o 1 1 1 1198.87 1269.43 15.36 o 2 1 1 1368.01 1420.68 27.27 o 3 1 1 555.10 502.07 2.29 o 4 1 1 43.28 49.78 0.62 o 5 1 1 63.22 53.65 2.40 o 6 1 1 2.89 4.66 0.74 o 7 1 1 11.24 10.43 1.04 o 8 1 1 0.94 2.99 4.19 o -8 2 1 3.62 3.34 2.09 o -7 2 1 79.48 89.92 2.07 o -6 2 1 203.92 205.46 4.34 o -5 2 1 2.20 3.31 0.88 o -4 2 1 232.36 248.89 1.22 o -3 2 1 2685.07 2548.87 2.05 o -2 2 1 6841.41 7085.72 4.33 o -1 2 1 754.24 780.06 8.78 o 0 2 1 5071.44 4910.48 2.48 o 1 2 1 2855.88 2853.62 63.29 o 2 2 1 4153.03 4116.94 27.29 o 3 2 1 15.90 7.91 0.74 o 4 2 1 218.33 190.78 5.91 o 5 2 1 162.95 179.34 1.34 o 6 2 1 157.91 152.40 6.38 o 7 2 1 68.45 62.77 2.02 o 8 2 1 104.81 102.23 2.71 o -8 3 1 23.97 24.63 1.33 o -7 3 1 3.50 3.64 1.03 o -6 3 1 49.14 53.04 1.21 o -5 3 1 55.78 57.61 1.80 o -4 3 1 37.76 29.31 0.83 o -3 3 1 665.86 650.01 7.68 o -2 3 1 2227.53 2231.86 16.59 o -1 3 1 155.78 137.15 3.79 o 0 3 1 887.32 1015.23 1.00 o 1 3 1 8399.18 8500.08 87.78 o 2 3 1 3493.70 3806.63 29.34 o 3 3 1 0.69 0.62 0.79 o 4 3 1 682.76 722.53 18.41 o 5 3 1 212.53 201.47 6.18 o 6 3 1 121.16 127.21 1.34 o 7 3 1 28.56 29.56 1.51 o -8 4 1 63.69 62.69 4.44 o -7 4 1 263.87 260.29 6.28 o -6 4 1 4.56 7.98 1.06 o -5 4 1 0.43 2.68 1.56 o -4 4 1 122.88 137.46 1.00 o -3 4 1 200.87 211.34 1.76 o -2 4 1 1795.71 1833.76 2.01 o -1 4 1 193.64 210.62 1.56 o 0 4 1 84.34 73.06 0.57 o 1 4 1 674.35 617.32 14.51 o 2 4 1 2790.18 2617.77 111.03 o 3 4 1 149.80 161.27 4.44 o 4 4 1 6.56 6.18 0.68 o 5 4 1 241.87 256.09 1.11 o 6 4 1 278.06 258.38 4.43 o 7 4 1 1.39 0.11 0.97 o -8 5 1 130.64 134.67 1.77 o -7 5 1 274.51 253.59 8.48 o -6 5 1 120.38 128.17 3.16 o -5 5 1 1.45 3.70 4.17 o -4 5 1 41.77 40.17 1.07 o -3 5 1 80.73 81.89 2.28 o -2 5 1 515.52 489.38 8.01 o -1 5 1 1286.21 1391.92 2.78 o 0 5 1 17.45 23.60 2.74 o 1 5 1 1354.01 1366.25 29.99 o 2 5 1 2540.01 2613.42 10.73 o 3 5 1 668.78 631.37 8.06 o 4 5 1 3.65 2.53 0.73 o 5 5 1 354.63 343.91 8.47 o 6 5 1 135.76 121.55 1.31 o -8 6 1 43.37 50.04 3.04 o -7 6 1 120.72 111.38 2.80 o -6 6 1 185.46 175.95 5.71 o -5 6 1 214.32 225.76 2.26 o -4 6 1 5.05 9.22 1.12 o -3 6 1 23.14 20.18 2.88 o -2 6 1 165.53 164.48 1.16 o -1 6 1 628.44 621.74 1.49 o 0 6 1 244.19 235.96 2.64 o 1 6 1 64.12 66.51 3.17 o 2 6 1 2412.30 2333.50 30.90 o 3 6 1 2091.26 2289.06 24.08 o 4 6 1 0.14 4.31 1.58 o 5 6 1 255.30 245.84 2.61 o 6 6 1 157.17 144.75 1.64 o -7 7 1 119.73 114.38 3.61 o -6 7 1 263.01 242.86 3.70 o -5 7 1 2.02 7.89 2.11 o -4 7 1 9.00 12.94 1.35 o -3 7 1 40.36 37.74 1.60 o -2 7 1 80.24 82.42 2.10 o -1 7 1 1071.26 983.57 2.10 o 0 7 1 1.62 1.83 2.55 o 1 7 1 39.58 41.00 2.61 o 2 7 1 566.94 565.35 4.62 o 3 7 1 764.03 737.91 24.84 o 4 7 1 112.67 118.65 1.27 o 5 7 1 79.09 81.14 1.22 o -6 8 1 189.93 179.73 2.15 o -5 8 1 46.55 48.69 4.08 o -4 8 1 0.91 -0.04 1.05 o -3 8 1 262.55 272.05 14.82 o -2 8 1 164.44 155.32 1.44 o -1 8 1 181.04 168.97 2.26 o 0 8 1 35.96 27.83 3.05 o 1 8 1 14.38 26.47 2.74 o 2 8 1 80.43 97.43 3.84 o 3 8 1 258.92 233.05 4.78 o 4 8 1 8.06 7.79 1.86 o -5 9 1 184.58 175.00 1.93 o -4 9 1 6.88 14.93 2.74 o -3 9 1 2.18 1.57 1.58 o -2 9 1 300.24 299.99 1.75 o -1 9 1 39.95 43.84 1.38 o 0 9 1 5.63 8.08 2.70 o 1 9 1 21.26 24.17 2.73 o 2 9 1 13.42 7.51 1.01 o 3 9 1 42.72 32.85 1.16 o -3 10 1 36.63 38.99 1.80 o -2 10 1 100.02 109.36 1.65 o -1 10 1 187.14 166.66 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