#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181257 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233512.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_2233512_Fobs loop_ _publ_author_name 'Wang, Hui' _publ_section_title ; Bis(\m-2-carboxy-5-nitrobenzoato-\k^2^O^1^:O^1^)bis[(2,2'-bipyridine-\k^2^N:N')chloridocopper(II)] dihydrate ; _journal_coeditor_code IM2329 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m95 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.684 _cell_angle_beta 101.551 _cell_angle_gamma 92.493 _cell_length_a 9.1090 _cell_length_b 12.3571 _cell_length_c 17.0239 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file im2329Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.38 _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 23255.20 25256.38 526.65 o 2 0 0 106.50 95.51 9.34 o 3 0 0 35.86 64.90 7.54 o 4 0 0 427.69 443.00 18.13 o 5 0 0 72.54 101.73 11.99 o 6 0 0 36.69 38.09 21.90 o 7 0 0 21.30 15.31 18.32 o 8 0 0 65.58 108.71 26.56 o 9 0 0 206.73 214.35 49.55 o 10 0 0 16.80 3.46 34.57 o -10 1 0 593.87 724.87 81.82 o -9 1 0 33.60 59.93 41.49 o -8 1 0 1932.74 1624.91 96.80 o -7 1 0 2392.55 2657.50 156.15 o -6 1 0 635.64 659.65 28.14 o -5 1 0 2049.50 2045.55 46.37 o -4 1 0 1236.80 1632.17 54.51 o -3 1 0 8544.33 8765.49 121.76 o -2 1 0 4365.17 4582.73 66.03 o -1 1 0 3220.79 2706.14 49.25 o 1 1 0 664.87 846.34 21.49 o 2 1 0 2512.32 1990.27 44.73 o 3 1 0 43.65 72.31 11.79 o 4 1 0 52.19 75.70 14.60 o 5 1 0 62.39 77.05 9.56 o 6 1 0 5933.19 5808.97 130.26 o 7 1 0 995.44 1026.99 52.44 o 8 1 0 57.23 86.70 26.40 o 9 1 0 87.11 95.88 30.93 o 10 1 0 291.17 371.08 65.69 o -10 2 0 141.28 159.03 51.86 o -9 2 0 242.41 237.40 54.16 o -8 2 0 6.71 6.91 31.12 o -7 2 0 1196.02 1084.42 73.75 o -6 2 0 294.78 319.48 30.36 o -5 2 0 2258.64 2222.82 54.10 o -4 2 0 855.78 987.81 27.93 o -3 2 0 7.06 14.01 6.11 o -2 2 0 1312.03 1790.88 43.54 o -1 2 0 2702.37 2088.17 46.67 o 0 2 0 8742.32 9369.00 122.83 o 1 2 0 10061.34 10428.40 183.23 o 3 2 0 5232.98 4743.35 130.22 o 4 2 0 3825.68 3727.40 114.67 o 5 2 0 4572.61 4815.51 110.04 o 6 2 0 777.79 724.55 44.94 o 7 2 0 70.60 54.32 48.98 o 8 2 0 3.21 -7.38 21.90 o 9 2 0 39.37 4.33 24.64 o 10 2 0 19.07 42.64 40.33 o -10 3 0 475.52 406.80 67.99 o -9 3 0 32.21 59.93 40.33 o -8 3 0 2742.58 2768.11 131.38 o -7 3 0 8545.99 9143.28 268.51 o -6 3 0 2082.71 2079.60 67.14 o -5 3 0 1964.21 1667.42 46.42 o -3 3 0 688.64 865.34 33.75 o -2 3 0 2097.01 2506.31 58.52 o -1 3 0 4929.64 6392.46 155.58 o 0 3 0 961.28 1030.31 36.66 o 1 3 0 27.68 49.04 7.62 o 2 3 0 3156.37 3498.86 74.64 o 3 3 0 1004.70 1295.96 43.79 o 4 3 0 3142.42 3391.79 83.51 o 5 3 0 59.93 53.12 17.71 o 6 3 0 5162.11 5250.41 139.44 o 7 3 0 1816.36 1976.42 74.82 o 8 3 0 6.42 -0.42 22.96 o 9 3 0 0.80 -1.98 25.43 o 10 3 0 149.56 174.78 40.52 o -10 4 0 30.62 44.94 48.40 o -9 4 0 966.91 1136.28 97.96 o -8 4 0 37.29 0.00 28.81 o -7 4 0 822.08 927.14 67.99 o -6 4 0 106.63 102.46 26.51 o -5 4 0 1091.08 1109.49 47.26 o -4 4 0 8427.56 9328.55 176.25 o -3 4 0 3108.74 3326.87 79.75 o -2 4 0 575.56 576.11 27.56 o -1 4 0 1422.32 1140.41 54.74 o 0 4 0 5693.25 5925.39 90.41 o 1 4 0 12021.12 11411.57 158.09 o 2 4 0 11.75 42.60 8.98 o 3 4 0 4323.52 4038.03 68.23 o 4 4 0 4499.30 4589.75 106.15 o 5 4 0 454.95 479.85 66.26 o 6 4 0 715.88 590.04 41.25 o 7 4 0 22.18 36.98 21.29 o 8 4 0 128.01 111.34 31.18 o 9 4 0 133.60 130.86 34.88 o 10 4 0 25.04 13.24 30.12 o -10 5 0 131.01 199.37 62.23 o -9 5 0 41.06 73.75 41.49 o -8 5 0 95.05 154.42 44.94 o -7 5 0 1290.40 1356.65 99.11 o -6 5 0 2695.77 2827.51 86.78 o -5 5 0 282.13 226.74 25.92 o -4 5 0 1689.14 1665.62 58.23 o -3 5 0 422.78 434.83 53.59 o -2 5 0 6735.03 7086.11 104.99 o -1 5 0 9.85 29.39 11.41 o 0 5 0 383.36 396.71 19.20 o 1 5 0 815.46 926.84 33.21 o 2 5 0 3997.73 3982.99 71.49 o 3 5 0 9.66 16.70 8.56 o 4 5 0 128.76 110.26 20.48 o 5 5 0 40.51 9.80 20.17 o 6 5 0 158.92 124.57 26.03 o 7 5 0 256.37 308.18 36.79 o 8 5 0 73.77 31.54 25.10 o 9 5 0 6.01 7.37 26.82 o -9 6 0 167.32 135.99 51.86 o -8 6 0 1272.76 1638.74 108.33 o -7 6 0 96.96 92.12 26.47 o -6 6 0 40.74 44.94 20.67 o -5 6 0 1127.05 1107.15 65.11 o -4 6 0 7542.54 7816.37 163.49 o -3 6 0 1720.77 1553.22 56.07 o -2 6 0 127.70 149.15 11.88 o -1 6 0 2114.92 2024.63 118.12 o 0 6 0 859.75 702.65 27.55 o 1 6 0 3047.71 3156.34 64.53 o 2 6 0 232.52 177.44 20.44 o 3 6 0 2905.53 2868.70 79.25 o 4 6 0 3435.93 3306.63 90.70 o 5 6 0 2321.23 2281.55 77.25 o 6 6 0 9.66 8.43 19.10 o 7 6 0 16.22 6.09 29.96 o 8 6 0 141.18 131.08 34.03 o 9 6 0 8.05 44.93 44.37 o -9 7 0 35.53 56.47 46.10 o -8 7 0 5.25 -2.30 35.72 o -7 7 0 621.77 627.95 62.23 o -6 7 0 2021.77 2099.25 154.42 o -5 7 0 27.04 28.37 18.83 o -4 7 0 201.71 186.40 26.56 o -3 7 0 612.75 553.77 37.02 o -2 7 0 2800.38 2920.38 58.79 o -1 7 0 1144.27 1136.66 123.31 o 0 7 0 506.16 590.69 35.44 o 1 7 0 241.91 294.16 21.73 o 2 7 0 75.67 42.13 26.51 o 3 7 0 56.33 130.51 22.70 o 4 7 0 109.02 111.49 23.01 o 5 7 0 110.77 95.16 55.32 o 6 7 0 254.53 217.48 32.19 o 7 7 0 983.34 1189.29 82.97 o 8 7 0 76.33 105.73 33.50 o 9 7 0 53.33 35.24 31.81 o -9 8 0 1.38 -21.90 41.49 o -8 8 0 143.23 121.78 35.38 o -7 8 0 118.99 166.98 33.42 o -6 8 0 1178.50 1157.11 118.12 o -5 8 0 487.19 450.71 44.37 o -4 8 0 635.96 700.01 76.06 o -3 8 0 2016.30 2193.38 76.48 o -2 8 0 905.31 830.50 46.81 o -1 8 0 13.44 30.52 12.37 o 0 8 0 3361.61 3267.69 92.08 o 1 8 0 444.00 486.52 29.56 o 2 8 0 401.65 421.28 27.47 o 3 8 0 628.61 640.60 32.38 o 4 8 0 420.81 401.33 35.44 o 5 8 0 111.94 102.84 27.06 o 6 8 0 6.66 9.79 23.21 o 7 8 0 32.86 0.43 32.27 o 8 8 0 31.14 23.28 28.38 o -8 9 0 85.84 83.98 57.04 o -7 9 0 476.10 465.81 78.94 o -6 9 0 977.03 794.21 57.84 o -5 9 0 187.84 186.86 33.75 o -4 9 0 1061.95 1081.83 103.14 o -3 9 0 1239.37 1308.87 85.28 o -2 9 0 265.62 269.67 32.60 o -1 9 0 835.18 878.79 36.72 o 0 9 0 32.42 25.84 19.14 o 1 9 0 188.19 212.70 28.92 o 2 9 0 245.29 266.22 24.57 o 3 9 0 541.18 519.17 42.64 o 4 9 0 143.86 119.10 27.97 o 5 9 0 95.38 62.90 38.61 o 6 9 0 8.21 1.15 23.25 o 7 9 0 136.09 124.41 34.28 o 8 9 0 27.59 68.53 34.57 o -8 10 0 13.85 11.80 31.99 o -7 10 0 114.47 93.29 33.38 o -6 10 0 264.23 288.20 44.37 o -5 10 0 1169.44 1123.67 68.09 o -4 10 0 1197.19 1207.85 66.69 o -3 10 0 366.90 252.65 45.52 o -2 10 0 34.91 16.70 21.58 o -1 10 0 1437.01 1248.64 63.96 o 0 10 0 1716.11 1653.20 69.67 o 1 10 0 353.85 349.73 36.26 o 2 10 0 609.29 668.77 82.40 o 3 10 0 30.75 40.98 22.96 o 4 10 0 760.03 1002.60 74.91 o 5 10 0 429.63 468.33 44.85 o 6 10 0 225.58 213.54 37.45 o 7 10 0 27.32 28.30 51.28 o -7 11 0 95.28 91.75 38.07 o -6 11 0 417.64 336.49 48.36 o -5 11 0 223.61 272.30 42.28 o -4 11 0 104.75 60.35 28.71 o -3 11 0 144.84 194.01 36.09 o -2 11 0 279.65 360.68 41.96 o -1 11 0 276.51 280.98 39.09 o 0 11 0 44.43 54.29 26.04 o 1 11 0 137.65 138.23 29.73 o 2 11 0 116.37 82.97 36.88 o 3 11 0 9.05 3.46 32.27 o 4 11 0 9.99 -5.76 32.27 o 5 11 0 345.97 412.57 57.62 o 6 11 0 113.93 179.78 50.71 o -6 12 0 1.12 -27.66 39.18 o -5 12 0 26.73 -33.42 35.72 o -4 12 0 290.28 365.32 71.45 o -3 12 0 382.75 339.96 66.84 o -2 12 0 3.90 -17.29 26.08 o -1 12 0 98.24 114.09 32.60 o 0 12 0 802.71 905.37 58.65 o 1 12 0 33.98 65.30 50.71 o 3 12 0 563.81 518.59 63.38 o 4 12 0 826.83 726.02 71.45 o -5 13 0 143.40 195.91 64.54 o -4 13 0 21.47 10.37 39.18 o -3 13 0 834.36 903.50 97.96 o -2 13 0 493.04 357.25 67.99 o -1 13 0 11.38 14.98 40.33 o 0 13 0 43.89 80.67 44.94 o 1 13 0 17.39 9.22 41.49 o -3 14 0 16.26 -32.27 40.33 o -2 14 0 101.20 39.18 49.55 o -1 14 0 11.17 0.00 42.64 o 0 14 0 303.66 291.56 64.54 o 1 14 0 284.95 291.56 64.54 o -1 -14 1 14.06 1.15 43.79 o 0 -14 1 6.28 58.77 47.25 o 1 -14 1 74.76 84.13 53.01 o 2 -14 1 1.34 36.88 48.40 o 3 -14 1 714.49 928.85 104.87 o -2 -13 1 131.99 146.36 48.40 o -1 -13 1 133.74 220.11 55.32 o 0 -13 1 1006.92 1012.97 96.80 o 1 -13 1 177.54 242.01 61.08 o 2 -13 1 480.69 434.46 72.60 o 3 -13 1 20.19 -32.27 33.42 o 4 -13 1 452.46 419.48 74.91 o 5 -13 1 446.48 458.66 84.13 o -1 -12 1 21.57 13.83 35.72 o 0 -12 1 39.40 28.81 34.57 o 1 -12 1 57.71 88.74 44.94 o 2 -12 1 465.22 533.57 74.91 o 3 -12 1 1523.20 1661.79 122.16 o 4 -12 1 678.17 738.70 92.19 o 5 -12 1 14.19 -2.30 40.33 o 6 -12 1 59.87 135.99 59.93 o -6 -11 1 23.47 24.20 38.03 o -5 -11 1 345.12 492.08 61.08 o -4 -11 1 1532.96 1482.01 89.89 o -3 -11 1 1082.83 1068.29 76.06 o -2 -11 1 2.28 -8.07 28.81 o -1 -11 1 352.95 391.96 72.03 o 0 -11 1 1492.09 1504.17 69.26 o 1 -11 1 1455.93 1608.98 75.29 o 2 -11 1 485.01 479.59 46.81 o 3 -11 1 502.69 418.85 68.57 o 4 -11 1 43.52 47.94 27.38 o 5 -11 1 701.15 727.18 87.58 o 6 -11 1 25.37 61.08 50.71 o 7 -11 1 149.52 169.41 63.38 o -7 -10 1 28.17 13.83 35.72 o -6 -10 1 1.55 18.44 33.42 o -5 -10 1 618.40 575.06 61.08 o -4 -10 1 5.71 47.25 31.12 o -3 -10 1 1059.20 1056.77 71.45 o -2 -10 1 469.73 428.70 53.01 o -1 -10 1 45.94 32.22 31.12 o 0 -10 1 65.49 68.22 18.92 o 1 -10 1 445.16 489.90 42.98 o 2 -10 1 64.01 35.12 32.27 o 3 -10 1 1595.99 1574.85 167.10 o 4 -10 1 995.79 961.95 61.04 o 5 -10 1 30.52 34.06 27.14 o 6 -10 1 420.93 502.59 50.81 o 7 -10 1 568.53 586.46 56.76 o 8 -10 1 299.78 306.33 49.69 o -8 -9 1 28.18 54.16 42.64 o -7 -9 1 123.83 55.32 39.18 o -6 -9 1 14.25 -21.04 21.04 o -5 -9 1 789.14 807.94 106.60 o -4 -9 1 1427.13 1486.97 64.51 o -3 -9 1 1158.36 1087.88 70.30 o -2 -9 1 273.97 301.93 42.64 o -1 -9 1 151.63 177.15 25.58 o 0 -9 1 5229.94 5371.36 127.65 o 1 -9 1 4065.56 3692.18 134.49 o 2 -9 1 73.10 58.20 22.00 o 3 -9 1 1260.75 1319.02 84.13 o 4 -9 1 722.43 692.26 101.99 o 5 -9 1 592.42 718.51 52.18 o 6 -9 1 757.66 742.66 55.12 o 7 -9 1 31.70 43.96 28.21 o 8 -9 1 7.84 -1.11 30.02 o -8 -8 1 15.10 -3.46 34.57 o -7 -8 1 82.08 84.46 29.20 o -6 -8 1 146.66 147.45 32.27 o -5 -8 1 291.20 234.03 45.52 o -4 -8 1 360.89 307.50 38.03 o -3 -8 1 0.31 -6.27 11.88 o -2 -8 1 519.84 599.26 51.86 o -1 -8 1 258.55 355.71 29.73 o 0 -8 1 3267.38 3356.76 156.15 o 1 -8 1 1045.88 992.97 35.30 o 2 -8 1 1115.34 1124.42 52.18 o 3 -8 1 1459.74 1456.99 61.79 o 4 -8 1 1673.29 1607.92 66.93 o 5 -8 1 72.85 155.00 29.53 o 6 -8 1 178.03 185.27 73.75 o 7 -8 1 429.43 487.82 73.18 o 8 -8 1 358.22 339.39 46.26 o 9 -8 1 11.13 5.76 44.94 o -9 -7 1 120.24 44.94 44.94 o -8 -7 1 194.96 197.91 108.90 o -7 -7 1 73.49 75.18 34.00 o -6 -7 1 153.07 156.33 38.03 o -5 -7 1 6.86 10.95 17.91 o -4 -7 1 4665.55 4504.73 112.83 o -3 -7 1 2704.30 2644.73 60.08 o -2 -7 1 484.10 487.87 32.63 o -1 -7 1 114.09 78.83 18.44 o 0 -7 1 1034.01 1151.40 54.16 o 1 -7 1 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4645.12 79.51 o -2 -5 1 3849.47 3513.99 64.40 o -1 -5 1 1549.60 1431.91 58.27 o 0 -5 1 876.11 804.78 53.01 o 1 -5 1 351.78 402.57 17.66 o 2 -5 1 675.17 476.31 18.13 o 3 -5 1 766.97 889.65 43.19 o 4 -5 1 3587.81 3298.58 86.44 o 5 -5 1 3334.54 3454.77 93.62 o 6 -5 1 8.25 -13.89 15.42 o 7 -5 1 180.82 137.18 27.22 o 8 -5 1 25.82 59.93 38.03 o 9 -5 1 87.93 162.49 53.01 o 10 -5 1 19.94 21.90 43.79 o -10 -4 1 115.14 189.00 54.16 o -9 -4 1 218.46 264.05 40.52 o -8 -4 1 301.20 353.58 65.11 o -7 -4 1 304.87 268.21 33.67 o -6 -4 1 635.17 754.98 88.74 o -5 -4 1 48.11 76.09 18.27 o -4 -4 1 43.44 40.12 14.28 o -3 -4 1 50.55 18.52 8.21 o -2 -4 1 1034.15 1303.37 31.58 o -1 -4 1 4672.35 4301.56 70.47 o 0 -4 1 107.73 67.71 11.52 o 1 -4 1 1.14 60.17 13.64 o 2 -4 1 3915.27 3520.81 58.83 o 3 -4 1 1335.73 1306.05 29.92 o 4 -4 1 25.91 39.99 8.74 o 5 -4 1 187.57 162.56 22.00 o 6 -4 1 863.02 871.88 63.96 o 7 -4 1 2143.66 2100.63 74.53 o 8 -4 1 477.43 590.04 69.15 o 9 -4 1 53.13 39.18 38.03 o 10 -4 1 66.15 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