#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212041.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_2212041_Fobs loop_ _publ_author_name 'Zhang, Shu-Hua' 'Feng, Xiao-Zhen' 'Li, Guang-Zhao' 'Jing, Li-Xia' 'Liu, Zheng' _publ_section_title ; (3,5-Dichloro-2-oxidobenzoato-\k^2^O,O')(1,10-phenanthroline-\k^2^N,N')copper(II) monohydrate ; _journal_coeditor_code BI2145 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m535 _journal_page_last m536 _journal_volume 63 _journal_year 2007 _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 97.105 _cell_angle_gamma 90.000 _cell_length_a 4.6955 _cell_length_b 20.3830 _cell_length_c 18.4389 _exptl_crystal_F_000 940.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file bi2145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061225b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.98 _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 61.30 139.46 16.94 o 2 0 0 248.18 243.99 29.77 o 3 0 0 1156.13 1177.73 61.39 o 4 0 0 440.05 371.41 55.44 o 5 0 0 486.13 475.27 66.16 o 1 1 0 2491.22 2651.45 39.10 o 2 1 0 3715.30 3727.91 82.96 o 3 1 0 1597.40 1477.78 48.32 o 4 1 0 0.56 -26.84 19.00 o 5 1 0 47.69 34.01 24.86 o 0 2 0 2146.25 2115.21 34.40 o 1 2 0 471.37 477.32 29.90 o 2 2 0 98.16 98.91 15.99 o 3 2 0 354.90 356.91 31.81 o 4 2 0 1213.77 1188.21 63.31 o 5 2 0 12.43 27.01 30.58 o 1 3 0 833.84 894.91 23.43 o 2 3 0 1371.35 1351.57 56.77 o 3 3 0 806.69 787.36 37.01 o 4 3 0 137.90 129.44 31.09 o 5 3 0 119.51 106.05 33.70 o 0 4 0 1512.89 1344.99 34.53 o 1 4 0 14.82 8.06 7.90 o 2 4 0 659.42 698.85 28.50 o 3 4 0 875.78 765.34 51.07 o 4 4 0 1727.76 1731.77 62.26 o 5 4 0 106.46 108.80 41.94 o 1 5 0 3791.59 4006.59 60.47 o 2 5 0 4981.95 4692.09 74.38 o 3 5 0 1440.35 1283.79 50.95 o 4 5 0 999.78 937.00 47.58 o 5 5 0 7.52 11.98 24.19 o 1 6 0 181.78 247.80 66.03 o 2 6 0 132.45 101.93 20.77 o 3 6 0 179.17 211.82 28.02 o 4 6 0 1942.43 2034.56 183.26 o 5 6 0 155.91 163.66 61.00 o 1 7 0 1388.48 1420.97 44.13 o 2 7 0 195.26 179.54 21.24 o 3 7 0 360.13 443.56 35.92 o 4 7 0 43.67 27.37 23.62 o 5 7 0 63.34 66.15 32.34 o 0 8 0 12.03 16.54 12.70 o 1 8 0 1303.53 1284.54 56.90 o 2 8 0 1713.30 1690.98 47.42 o 3 8 0 1248.69 1143.97 46.14 o 4 8 0 70.54 81.13 34.01 o 5 8 0 13.45 -7.06 25.26 o 1 9 0 87.71 64.19 14.92 o 2 9 0 1425.19 1437.77 50.28 o 3 9 0 4732.22 4736.87 93.99 o 4 9 0 4.98 -10.38 20.99 o 5 9 0 61.92 5.98 26.39 o 0 10 0 14127.60 14069.32 201.25 o 1 10 0 3113.64 3189.46 49.25 o 2 10 0 20.83 19.56 15.20 o 3 10 0 1.44 -14.19 18.42 o 4 10 0 268.25 319.18 103.07 o 5 10 0 222.82 231.78 39.71 o 1 11 0 694.46 641.39 31.20 o 2 11 0 302.81 318.59 30.27 o 3 11 0 244.71 321.86 36.00 o 4 11 0 4.07 -20.20 22.13 o 0 12 0 85.86 112.07 28.05 o 1 12 0 54.74 89.11 18.77 o 2 12 0 101.28 98.42 40.22 o 3 12 0 36.01 38.54 22.67 o 4 12 0 230.74 253.26 38.37 o 1 13 0 1407.94 1350.72 45.96 o 2 13 0 272.93 280.92 58.75 o 3 13 0 99.97 162.26 37.12 o 4 13 0 30.08 8.32 26.51 o 0 14 0 233.28 189.84 22.74 o 1 14 0 2319.10 2299.41 61.63 o 2 14 0 634.50 648.88 41.74 o 3 14 0 494.00 427.48 50.08 o 4 14 0 544.56 492.55 49.64 o 1 15 0 3779.22 3727.91 81.62 o 2 15 0 77.49 97.86 24.60 o 3 15 0 48.06 61.48 40.75 o 4 15 0 109.60 95.27 31.63 o 0 16 0 255.75 318.09 46.97 o 1 16 0 9.98 69.11 22.89 o 2 16 0 50.29 15.27 26.40 o 3 16 0 19.26 0.90 24.89 o 4 16 0 87.43 29.72 30.55 o 1 17 0 753.83 734.77 41.77 o 2 17 0 46.56 -0.72 22.29 o 3 17 0 36.03 42.94 27.36 o 0 18 0 10.32 -2.12 25.93 o 1 18 0 140.26 147.71 46.05 o 2 18 0 36.30 28.05 24.02 o 3 18 0 88.03 128.92 58.09 o 1 19 0 179.81 152.19 30.55 o 2 19 0 466.31 481.40 84.41 o 3 19 0 569.50 649.00 87.59 o 0 20 0 549.37 594.22 67.75 o 1 20 0 90.65 96.09 29.51 o 2 20 0 7.43 -16.59 23.61 o 3 20 0 60.72 29.73 30.96 o 1 21 0 9.67 17.76 23.82 o 2 21 0 8.83 28.73 28.88 o 0 22 0 57.77 95.40 41.02 o 1 22 0 6.00 12.95 25.65 o 2 22 0 3.22 -27.45 25.47 o 1 23 0 30.31 25.88 28.38 o 0 24 0 114.59 93.28 46.84 o -5 1 1 17.43 -29.11 30.17 o -4 1 1 4.15 -19.35 18.51 o -3 1 1 577.09 650.36 67.28 o -2 1 1 6132.37 6183.68 261.85 o -1 1 1 1044.93 955.51 23.49 o 0 1 1 144.92 197.15 7.41 o 1 1 1 1166.48 1266.54 21.19 o 2 1 1 13.35 16.22 11.58 o 3 1 1 1542.79 1478.62 49.67 o 4 1 1 410.50 376.30 47.70 o 5 1 1 24.44 -21.35 22.54 o -5 2 1 289.78 301.57 41.93 o -4 2 1 2279.45 2272.05 68.22 o -3 2 1 595.58 568.94 32.36 o -2 2 1 564.19 563.57 35.99 o -1 2 1 11.22 6.43 7.19 o 0 2 1 30940.26 33091.56 165.69 o 1 2 1 8408.24 8417.30 65.09 o 2 2 1 145.98 166.69 21.17 o 3 2 1 112.40 118.39 23.44 o 4 2 1 468.06 479.19 45.58 o 5 2 1 108.94 96.67 39.96 o -5 3 1 166.59 248.71 82.90 o -4 3 1 15.44 30.92 21.64 o -3 3 1 3530.96 3611.60 73.85 o -2 3 1 4019.95 3735.63 61.82 o -1 3 1 6797.76 7434.39 147.47 o 0 3 1 1185.28 1128.15 25.93 o 1 3 1 402.13 446.10 12.72 o 2 3 1 4500.20 4092.11 68.91 o 3 3 1 10659.77 10353.61 199.67 o 4 3 1 21.39 7.32 22.00 o 5 3 1 140.02 155.43 36.92 o -5 4 1 4.00 -15.94 25.70 o -4 4 1 215.24 201.51 33.47 o -3 4 1 1343.28 1227.86 44.46 o -2 4 1 121.07 86.50 15.90 o -1 4 1 7921.36 8579.62 163.15 o 0 4 1 126.90 151.95 7.97 o 1 4 1 146.53 116.12 8.65 o 2 4 1 410.99 442.27 29.37 o 3 4 1 435.05 499.87 37.79 o 4 4 1 201.67 238.21 34.08 o 5 4 1 442.53 626.31 178.16 o -5 5 1 275.74 300.16 69.27 o -4 5 1 342.29 361.04 37.71 o -3 5 1 158.91 158.03 23.86 o -2 5 1 278.32 309.59 24.39 o -1 5 1 1384.31 1439.89 31.62 o 0 5 1 656.00 699.92 15.33 o 1 5 1 617.10 566.10 14.95 o 2 5 1 1710.36 1648.51 44.19 o 3 5 1 171.49 208.81 26.99 o 4 5 1 56.36 95.55 26.68 o 5 5 1 13.66 4.09 26.42 o -5 6 1 2.37 -2.90 24.28 o -4 6 1 120.82 132.94 38.24 o -3 6 1 1461.19 1295.97 80.72 o -2 6 1 1712.35 1834.36 45.18 o -1 6 1 7423.87 7368.48 82.46 o 0 6 1 9361.24 9330.11 71.44 o 1 6 1 46.40 64.96 8.48 o 2 6 1 258.00 239.24 23.39 o 3 6 1 71.08 63.32 21.45 o 4 6 1 52.56 95.06 40.09 o 5 6 1 327.14 464.02 72.17 o -5 7 1 326.71 298.46 42.14 o -4 7 1 1170.41 1030.82 118.82 o -3 7 1 1330.36 1354.02 47.54 o -2 7 1 1616.94 1534.92 89.45 o -1 7 1 2712.57 2858.20 49.89 o 0 7 1 586.29 569.08 16.32 o 1 7 1 654.72 586.43 23.92 o 2 7 1 2277.15 2047.94 51.48 o 3 7 1 6346.91 6207.89 138.87 o 4 7 1 430.17 414.27 129.66 o 5 7 1 5.98 -30.57 25.00 o -5 8 1 47.02 71.49 32.62 o -4 8 1 1494.95 1526.40 62.32 o -3 8 1 318.91 343.84 71.25 o -2 8 1 1004.25 1042.20 51.21 o -1 8 1 233.85 266.02 21.17 o 0 8 1 1222.62 1058.83 32.57 o 1 8 1 6292.77 6347.20 72.73 o 2 8 1 301.19 320.74 51.54 o 3 8 1 769.93 676.15 38.39 o 4 8 1 140.94 170.69 42.28 o 5 8 1 113.26 122.01 34.72 o -5 9 1 98.07 82.92 31.49 o -4 9 1 18.12 -9.47 20.51 o -3 9 1 12.03 20.32 18.64 o -2 9 1 1523.58 1509.99 45.80 o -1 9 1 10715.54 11355.98 318.95 o 0 9 1 1401.81 1383.27 29.71 o 1 9 1 253.44 235.95 27.26 o 2 9 1 118.75 155.78 27.46 o 3 9 1 1183.94 1105.35 47.58 o 4 9 1 0.97 -22.63 18.99 o 5 9 1 74.14 52.94 28.79 o -5 10 1 18.85 29.51 28.12 o -4 10 1 33.36 24.10 22.96 o -3 10 1 161.58 151.63 26.70 o -2 10 1 1.31 -3.02 13.11 o -1 10 1 1072.05 1085.74 36.53 o 0 10 1 532.33 585.47 20.71 o 1 10 1 0.65 -8.85 6.17 o 2 10 1 1493.57 1518.94 95.53 o 3 10 1 167.75 208.78 61.79 o 4 10 1 493.95 543.91 48.10 o 5 10 1 0.95 11.28 27.91 o -4 11 1 70.30 48.98 24.26 o -3 11 1 396.93 398.44 67.75 o -2 11 1 1398.14 1327.91 62.79 o -1 11 1 2973.48 2800.48 47.38 o 0 11 1 1171.11 1176.98 33.61 o 1 11 1 2235.49 2158.57 32.18 o 2 11 1 33.46 35.14 24.87 o 3 11 1 81.99 61.99 22.76 o 4 11 1 197.66 257.09 38.02 o -4 12 1 871.46 835.83 49.53 o -3 12 1 525.84 508.07 39.28 o -2 12 1 147.82 137.23 36.45 o -1 12 1 1250.01 1131.25 40.36 o 0 12 1 5812.16 5764.49 73.70 o 1 12 1 358.00 305.55 26.92 o 2 12 1 1551.31 1589.94 53.42 o 3 12 1 104.68 116.75 28.72 o 4 12 1 792.70 850.57 57.69 o -4 13 1 254.62 272.64 38.79 o -3 13 1 180.47 241.68 34.55 o -2 13 1 162.86 132.47 25.42 o -1 13 1 342.77 320.28 55.64 o 0 13 1 933.19 939.24 28.02 o 1 13 1 853.96 779.32 36.56 o 2 13 1 797.17 812.95 41.48 o 3 13 1 314.28 323.60 52.93 o 4 13 1 8.40 -12.77 23.17 o -4 14 1 0.34 -15.19 22.94 o -3 14 1 378.72 301.42 69.60 o -2 14 1 79.58 69.30 22.12 o -1 14 1 645.40 619.97 38.04 o 0 14 1 781.69 727.72 26.46 o 1 14 1 223.91 228.46 28.20 o 2 14 1 21.92 12.53 18.68 o 3 14 1 1.54 -27.50 18.33 o 4 14 1 1.91 -23.10 23.17 o -4 15 1 6.57 31.68 26.07 o -3 15 1 326.73 367.21 41.26 o -2 15 1 90.31 83.64 24.41 o -1 15 1 17.04 63.82 21.38 o 0 15 1 411.84 403.46 37.09 o 1 15 1 808.44 834.09 41.16 o 2 15 1 586.75 585.55 68.61 o 3 15 1 3.99 -9.93 29.84 o 4 15 1 4.80 24.11 27.46 o -4 16 1 26.82 -0.09 26.65 o -3 16 1 156.49 202.19 68.74 o -2 16 1 595.15 612.12 48.82 o -1 16 1 3422.00 3342.38 205.95 o 0 16 1 1199.59 1126.92 64.70 o 1 16 1 435.43 457.08 43.33 o 2 16 1 304.45 283.29 45.98 o 3 16 1 16.76 10.58 24.57 o 4 16 1 103.28 132.44 35.41 o -3 17 1 578.08 605.68 112.73 o -2 17 1 90.74 92.45 27.27 o -1 17 1 1166.09 1149.71 46.19 o 0 17 1 332.03 349.09 44.66 o 1 17 1 896.09 817.00 44.04 o 2 17 1 273.88 289.13 37.49 o 3 17 1 377.58 375.93 46.22 o -3 18 1 27.04 46.17 29.42 o -2 18 1 74.19 97.86 28.20 o -1 18 1 7.18 7.84 17.58 o 0 18 1 235.19 233.05 32.34 o 1 18 1 3.23 11.51 22.26 o 2 18 1 470.36 573.59 133.90 o 3 18 1 201.96 164.68 37.58 o -3 19 1 8.17 17.89 27.95 o -2 19 1 34.11 28.25 24.23 o -1 19 1 5.38 7.31 21.28 o 0 19 1 27.46 50.29 23.62 o 1 19 1 54.19 7.69 25.14 o 2 19 1 8.73 -17.62 30.10 o 3 19 1 14.33 11.90 29.35 o -3 20 1 9.24 20.45 30.17 o -2 20 1 29.51 21.98 22.28 o -1 20 1 59.87 28.96 23.62 o 0 20 1 11.49 5.97 20.66 o 1 20 1 43.62 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6052.59 6229.62 127.16 o 3 1 2 1450.62 1261.17 47.02 o 4 1 2 224.57 265.87 35.97 o 5 1 2 0.40 0.97 24.97 o -5 2 2 105.07 83.03 29.86 o -4 2 2 23.13 16.27 30.04 o -3 2 2 221.64 212.92 69.27 o -2 2 2 1079.62 1134.00 32.47 o -1 2 2 3289.59 3594.55 46.93 o 0 2 2 515.19 579.89 8.73 o 1 2 2 20070.24 20693.19 200.51 o 2 2 2 0.36 -4.90 11.69 o 3 2 2 12.76 -17.84 13.94 o 4 2 2 82.47 68.88 25.64 o 5 2 2 0.18 -16.61 27.39 o -5 3 2 4.53 9.33 26.11 o -4 3 2 378.79 351.06 63.64 o -3 3 2 35.44 52.73 16.96 o -2 3 2 213.20 220.92 19.64 o -1 3 2 13551.52 15336.73 120.34 o 0 3 2 755.47 767.22 13.58 o 1 3 2 2975.67 3067.85 35.21 o 2 3 2 5045.36 5177.13 139.33 o 3 3 2 853.01 780.52 55.97 o 4 3 2 0.40 2.15 20.30 o 5 3 2 294.13 302.41 44.07 o -5 4 2 155.84 193.48 48.89 o -4 4 2 2511.53 2334.78 122.19 o -3 4 2 446.24 383.48 27.75 o -2 4 2 73.19 51.97 13.74 o -1 4 2 570.96 724.84 38.93 o 0 4 2 398.36 388.33 9.38 o 1 4 2 8233.71 8318.17 66.43 o 2 4 2 55.39 114.51 17.87 o 3 4 2 3.80 8.14 16.13 o 4 4 2 219.83 224.01 68.41 o 5 4 2 42.58 86.40 32.25 o -5 5 2 121.98 116.79 33.91 o -4 5 2 7.18 43.37 29.70 o -3 5 2 820.08 792.67 36.45 o -2 5 2 9841.59 9766.91 80.84 o -1 5 2 35144.21 36557.99 612.29 o 0 5 2 102.11 154.34 12.84 o 1 5 2 701.23 744.15 16.77 o 2 5 2 1025.37 1135.89 27.21 o 3 5 2 5414.15 5320.29 97.83 o 4 5 2 1252.90 1236.90 166.26 o 5 5 2 152.59 184.80 40.32 o -5 6 2 28.09 -14.15 26.15 o -4 6 2 1741.08 1686.80 85.28 o -3 6 2 1989.76 1964.21 54.42 o -2 6 2 21.66 16.38 8.15 o -1 6 2 507.95 536.30 21.44 o 0 6 2 2314.56 2372.39 30.88 o 1 6 2 4128.67 4161.35 42.82 o 2 6 2 1902.52 2005.64 35.54 o 3 6 2 693.01 667.72 37.82 o 4 6 2 42.13 33.01 23.30 o 5 6 2 434.70 548.79 85.54 o -5 7 2 6.38 -16.80 24.97 o -4 7 2 758.34 710.87 42.18 o -3 7 2 27.27 20.35 16.26 o -2 7 2 1407.96 1273.35 29.12 o -1 7 2 182.50 247.28 18.66 o 0 7 2 44.67 72.80 17.69 o 1 7 2 1788.20 1882.99 27.56 o 2 7 2 287.81 289.26 18.68 o 3 7 2 172.74 203.00 28.90 o 4 7 2 5.59 -9.54 20.22 o 5 7 2 49.47 40.09 31.58 o -5 8 2 145.56 85.53 29.00 o -4 8 2 3.84 11.28 21.96 o -3 8 2 28.72 26.62 17.56 o -2 8 2 477.17 435.88 25.42 o -1 8 2 4126.26 4538.28 87.06 o 0 8 2 6837.30 6742.14 63.31 o 1 8 2 949.34 942.67 19.96 o 2 8 2 938.80 892.11 23.97 o 3 8 2 81.74 85.08 24.84 o 4 8 2 596.10 629.47 50.15 o 5 8 2 37.60 53.32 30.29 o -5 9 2 196.01 159.04 50.28 o -4 9 2 86.20 107.44 59.28 o -3 9 2 915.78 934.95 47.96 o -2 9 2 203.37 159.79 21.32 o -1 9 2 3070.71 3173.18 57.66 o 0 9 2 852.62 815.93 40.81 o 1 9 2 345.52 382.87 14.83 o 2 9 2 2717.08 2496.67 91.60 o 3 9 2 2934.91 2709.08 72.95 o 4 9 2 3.21 9.12 21.65 o 5 9 2 123.40 100.09 33.06 o -5 10 2 39.53 71.18 44.19 o -4 10 2 747.35 759.38 61.66 o -3 10 2 1420.04 1368.62 137.68 o -2 10 2 393.34 420.48 33.48 o -1 10 2 3682.98 3823.84 133.24 o 0 10 2 5381.14 5369.50 61.96 o 1 10 2 19.39 6.00 7.53 o 2 10 2 88.03 70.33 20.11 o 3 10 2 1802.64 1623.09 58.79 o 4 10 2 353.17 462.72 49.48 o -4 11 2 57.92 66.61 25.87 o -3 11 2 67.52 64.77 22.29 o -2 11 2 161.35 194.45 62.72 o -1 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