#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205815.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_2205815_Fobs loop_ _publ_author_name 'Xiao, Hong-Ping' 'Wang, Wei-Dong' 'Zhang, Wei-Bing' 'Wang, Jia-Guo' _publ_section_title ; Aquachloro[5-hydroxyisophthalato(1{-})](1,10-phenanthroline)copper(II) 2.5-hydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m841 _journal_page_last m843 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.218 _cell_angle_beta 95.770 _cell_angle_gamma 94.022 _cell_length_a 8.8508 _cell_length_b 10.7516 _cell_length_c 12.7592 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file su6185Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pssm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.81 _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 4309.89 4733.64 119.86 o 2 0 0 2366.73 2357.13 60.30 o 3 0 0 192.08 183.48 7.50 o 4 0 0 81.04 77.74 3.90 o 5 0 0 312.18 310.88 10.53 o 6 0 0 11.49 7.17 3.10 o 7 0 0 3.95 3.22 2.80 o 8 0 0 662.56 647.84 44.51 o 9 0 0 201.53 240.54 23.61 o 10 0 0 88.19 69.62 9.29 o -10 1 0 22.75 23.92 9.66 o -9 1 0 171.71 185.85 15.08 o -8 1 0 12.08 7.12 3.86 o -7 1 0 9.53 5.88 5.01 o -6 1 0 206.92 209.04 11.36 o -5 1 0 92.31 70.03 3.71 o -4 1 0 4593.85 4663.38 119.17 o -3 1 0 2256.52 2297.53 59.30 o -2 1 0 650.04 506.22 14.16 o -1 1 0 38.88 70.73 2.59 o 0 1 0 123.66 729.21 18.93 o 1 1 0 720.70 731.91 19.31 o 2 1 0 2441.90 2697.71 69.22 o 3 1 0 1231.84 1273.65 33.93 o 4 1 0 2013.37 2169.24 71.29 o 5 1 0 678.53 627.17 20.26 o 6 1 0 2.53 7.71 6.18 o 7 1 0 296.59 308.01 15.39 o 8 1 0 1014.13 1087.70 40.88 o 9 1 0 154.27 176.90 16.16 o 10 1 0 1.54 0.63 7.58 o -10 2 0 61.28 52.98 9.93 o -9 2 0 29.39 28.45 7.13 o -8 2 0 248.99 215.02 13.17 o -7 2 0 121.50 111.83 17.56 o -6 2 0 294.50 293.54 14.10 o -5 2 0 3968.69 4010.63 171.71 o -4 2 0 7255.44 7378.59 187.47 o -3 2 0 131.33 124.23 4.79 o -2 2 0 3082.24 3026.79 77.46 o -1 2 0 546.66 742.24 19.91 o 0 2 0 0.47 125.26 4.36 o 1 2 0 51.77 50.26 3.35 o 2 2 0 1915.36 2145.74 55.53 o 3 2 0 521.46 463.71 13.86 o 4 2 0 2821.46 2971.83 77.51 o 5 2 0 628.81 614.99 18.87 o 6 2 0 18.25 21.91 3.28 o 7 2 0 54.53 55.61 9.39 o 8 2 0 14.37 12.65 4.43 o 9 2 0 31.02 32.11 6.22 o 10 2 0 5.37 8.31 7.40 o -10 3 0 0.18 1.57 4.08 o -9 3 0 127.05 133.75 13.45 o -8 3 0 854.99 885.52 88.61 o -7 3 0 78.08 62.33 7.31 o -6 3 0 1276.65 1233.91 43.50 o -5 3 0 1074.87 1063.77 37.32 o -4 3 0 770.03 765.94 21.81 o -3 3 0 970.13 1038.97 28.39 o -2 3 0 1711.59 1858.72 48.70 o -1 3 0 457.30 694.81 19.40 o 0 3 0 4495.23 3879.56 99.17 o 1 3 0 41.09 52.86 3.12 o 2 3 0 214.00 181.00 7.68 o 3 3 0 3250.03 3159.12 81.99 o 4 3 0 1247.07 1385.71 38.05 o 5 3 0 30.08 27.01 3.41 o 6 3 0 313.15 282.92 15.24 o 7 3 0 258.01 261.98 17.11 o 8 3 0 1.70 5.15 5.51 o 9 3 0 3.92 13.72 7.40 o -10 4 0 35.50 52.51 8.78 o -9 4 0 115.22 108.72 10.96 o -8 4 0 511.59 510.56 23.19 o -7 4 0 324.36 307.43 15.80 o -6 4 0 1098.86 1023.19 52.68 o -5 4 0 31.82 34.66 10.74 o -4 4 0 591.62 639.99 19.00 o -3 4 0 123.73 155.78 6.34 o -2 4 0 248.51 348.00 11.21 o -1 4 0 450.54 281.50 9.40 o 0 4 0 1434.73 1217.73 32.90 o 1 4 0 31.20 24.11 2.56 o 2 4 0 2842.59 2931.86 76.23 o 3 4 0 2429.00 2560.25 67.41 o 4 4 0 21.26 32.08 3.56 o 5 4 0 131.05 150.91 12.08 o 6 4 0 28.43 28.98 4.02 o 7 4 0 83.51 87.66 13.00 o 8 4 0 92.74 100.48 15.08 o 9 4 0 23.89 17.78 8.40 o -10 5 0 317.38 282.23 22.71 o -9 5 0 106.82 118.88 11.68 o -8 5 0 61.43 70.67 8.88 o -7 5 0 465.31 453.31 20.74 o -6 5 0 93.90 107.65 13.41 o -5 5 0 3.90 1.23 2.58 o -4 5 0 1150.85 1104.24 31.21 o -3 5 0 45.91 28.95 5.86 o -2 5 0 3538.50 3535.71 91.86 o -1 5 0 745.77 589.36 17.72 o 0 5 0 16.10 8.12 2.02 o 1 5 0 333.87 327.85 11.13 o 2 5 0 1062.07 1005.80 28.54 o 3 5 0 63.31 68.36 4.77 o 4 5 0 7.64 4.13 3.14 o 5 5 0 57.27 50.35 6.00 o 6 5 0 5.77 8.31 3.64 o 7 5 0 758.35 756.17 43.15 o 8 5 0 21.46 37.29 10.11 o -9 6 0 150.77 140.60 12.74 o -8 6 0 36.98 35.87 6.91 o -7 6 0 320.30 289.45 21.03 o -6 6 0 133.03 144.35 20.94 o -5 6 0 236.80 199.55 26.32 o -4 6 0 264.34 271.52 16.20 o -3 6 0 917.31 862.99 25.52 o -2 6 0 3231.51 3424.13 89.48 o -1 6 0 178.92 162.91 7.21 o 0 6 0 16.86 30.00 3.81 o 1 6 0 259.28 282.49 10.37 o 2 6 0 184.25 173.02 11.84 o 3 6 0 1216.14 1141.80 40.29 o 4 6 0 383.16 367.57 27.49 o 5 6 0 97.76 99.54 8.78 o 6 6 0 241.74 227.30 13.56 o 7 6 0 232.64 246.40 14.68 o 8 6 0 13.40 19.95 8.49 o -9 7 0 58.46 70.81 10.24 o -8 7 0 129.35 106.43 11.14 o -7 7 0 228.69 244.31 15.05 o -6 7 0 294.69 269.89 35.80 o -5 7 0 223.80 236.64 13.34 o -4 7 0 113.78 121.73 7.04 o -3 7 0 1367.58 1304.49 37.19 o -2 7 0 1095.19 1019.73 29.84 o -1 7 0 408.02 400.06 19.76 o 0 7 0 12.16 17.89 3.05 o 1 7 0 206.36 203.53 8.77 o 2 7 0 408.28 373.66 22.84 o 3 7 0 381.65 319.51 15.62 o 4 7 0 10.55 6.60 4.78 o 5 7 0 81.68 80.78 14.31 o 6 7 0 107.49 114.67 10.32 o 7 7 0 10.56 8.94 4.58 o -8 8 0 146.29 154.27 13.35 o -7 8 0 278.23 310.78 17.65 o -6 8 0 136.13 124.90 14.53 o -5 8 0 66.50 70.03 18.55 o -4 8 0 288.82 271.60 16.80 o -3 8 0 35.02 44.55 4.99 o -2 8 0 807.90 747.04 27.30 o -1 8 0 3804.31 3573.79 162.14 o 0 8 0 536.74 507.36 34.13 o 1 8 0 833.70 806.74 30.55 o 2 8 0 606.19 609.04 25.18 o 3 8 0 24.36 25.24 5.24 o 4 8 0 7.72 0.95 9.12 o 5 8 0 230.60 247.97 15.18 o 6 8 0 16.10 9.47 4.68 o -7 9 0 72.00 87.58 10.50 o -6 9 0 0.09 3.78 4.01 o -5 9 0 0.79 1.02 3.66 o -4 9 0 25.23 22.25 5.17 o -3 9 0 50.58 61.09 5.63 o -2 9 0 2.50 3.21 7.00 o -1 9 0 65.29 49.48 11.69 o 0 9 0 40.80 48.31 11.51 o 1 9 0 173.91 191.41 12.40 o 2 9 0 15.25 19.32 5.11 o 3 9 0 23.49 35.34 11.38 o 4 9 0 13.38 18.80 5.39 o 5 9 0 6.50 21.10 5.74 o -6 10 0 128.17 140.56 16.88 o -5 10 0 123.38 126.15 11.36 o -4 10 0 7.15 3.88 6.41 o -3 10 0 585.74 541.76 32.86 o -2 10 0 6.17 15.26 6.77 o -1 10 0 104.30 103.60 17.15 o 0 10 0 472.02 461.99 27.31 o 1 10 0 105.56 106.70 9.82 o 2 10 0 0.81 1.26 5.06 o 3 10 0 36.03 44.42 11.92 o 4 10 0 19.09 35.57 10.29 o -3 11 0 83.41 82.61 12.37 o -2 11 0 23.44 27.99 7.85 o -1 11 0 0.27 0.90 4.78 o 0 11 0 53.36 62.29 12.55 o 1 11 0 47.56 61.93 13.00 o 2 11 0 142.65 154.56 20.13 o 1 -12 1 35.28 45.95 11.28 o 2 -12 1 43.23 41.44 10.47 o -3 -11 1 1.72 4.00 7.40 o -2 -11 1 19.68 23.74 9.12 o -1 -11 1 641.90 602.49 34.31 o 0 -11 1 194.90 238.15 15.71 o 1 -11 1 4.67 16.22 9.21 o 2 -11 1 76.15 68.91 8.45 o 3 -11 1 53.29 48.76 7.34 o 4 -11 1 3.31 10.47 7.31 o 5 -11 1 3.73 12.46 8.13 o -4 -10 1 34.03 36.41 8.49 o -3 -10 1 80.60 80.53 9.50 o -2 -10 1 317.19 326.09 17.31 o -1 -10 1 642.06 647.03 27.48 o 0 -10 1 28.19 34.11 7.76 o 1 -10 1 96.53 97.01 13.81 o 2 -10 1 87.76 78.19 12.10 o 3 -10 1 33.07 51.37 6.86 o 4 -10 1 239.83 226.96 20.94 o 5 -10 1 4.53 6.79 4.39 o 6 -10 1 201.87 246.70 19.86 o -6 -9 1 19.15 28.89 6.63 o -5 -9 1 560.16 619.22 27.73 o -4 -9 1 124.50 114.84 14.13 o -3 -9 1 494.91 522.14 23.68 o -2 -9 1 117.12 117.43 9.93 o -1 -9 1 88.42 83.54 8.26 o 0 -9 1 1.05 4.69 3.16 o 1 -9 1 450.32 466.93 20.48 o 2 -9 1 117.13 99.38 8.51 o 3 -9 1 574.89 555.46 19.01 o 4 -9 1 213.87 243.96 17.92 o 5 -9 1 271.54 255.41 14.98 o 6 -9 1 535.42 548.46 29.88 o 7 -9 1 215.02 217.50 25.23 o -7 -8 1 105.67 118.02 11.47 o -6 -8 1 82.65 99.24 10.11 o -5 -8 1 215.98 205.52 24.42 o -4 -8 1 156.18 146.29 16.75 o -3 -8 1 4.88 6.64 3.57 o -2 -8 1 208.62 230.93 12.94 o -1 -8 1 175.86 169.94 25.23 o 0 -8 1 82.31 72.46 7.11 o 1 -8 1 417.92 400.83 14.31 o 2 -8 1 1924.66 1945.63 53.58 o 3 -8 1 1232.31 1163.21 34.06 o 4 -8 1 133.19 134.48 16.07 o 5 -8 1 228.86 222.21 23.47 o 6 -8 1 446.26 428.44 55.07 o 7 -8 1 4.90 1.04 3.90 o 8 -8 1 0.04 2.80 4.40 o -7 -7 1 314.46 283.91 35.43 o -6 -7 1 20.98 20.22 5.05 o -5 -7 1 7.20 13.70 4.53 o -4 -7 1 2.91 1.92 3.10 o -3 -7 1 18.04 32.07 9.57 o -2 -7 1 388.69 395.17 23.47 o -1 -7 1 370.98 334.82 15.31 o 0 -7 1 567.70 522.98 23.30 o 1 -7 1 1821.53 1893.91 51.46 o 2 -7 1 4615.23 4865.94 125.96 o 3 -7 1 828.96 829.49 30.82 o 4 -7 1 516.60 491.61 21.10 o 5 -7 1 260.88 257.73 26.63 o 6 -7 1 56.68 39.08 6.52 o 7 -7 1 38.46 45.28 7.15 o 8 -7 1 5.56 7.56 6.59 o 9 -7 1 72.91 74.78 10.11 o -8 -6 1 107.57 116.37 16.70 o -7 -6 1 65.98 65.07 8.01 o -6 -6 1 16.01 11.01 4.07 o -5 -6 1 43.74 43.75 6.19 o -4 -6 1 7.48 6.53 3.18 o -3 -6 1 631.12 546.85 22.05 o -2 -6 1 470.66 420.45 13.89 o -1 -6 1 197.37 180.47 12.00 o 0 -6 1 875.66 839.25 29.20 o 1 -6 1 3073.43 3110.24 81.29 o 2 -6 1 923.72 1026.64 29.22 o 3 -6 1 206.57 222.32 10.14 o 4 -6 1 0.02 4.81 3.14 o 5 -6 1 28.87 28.81 5.15 o 6 -6 1 701.28 662.07 26.91 o 7 -6 1 571.46 568.83 24.85 o 8 -6 1 31.81 29.29 6.29 o 9 -6 1 138.66 167.87 14.11 o -9 -5 1 15.45 6.77 7.94 o -8 -5 1 3.32 3.25 6.32 o -7 -5 1 0.41 4.12 3.36 o -6 -5 1 218.16 229.81 21.08 o -5 -5 1 348.43 336.93 15.77 o -4 -5 1 1231.70 1159.49 34.59 o -3 -5 1 5447.31 5633.77 144.80 o -2 -5 1 5102.87 5645.11 174.91 o -1 -5 1 400.13 424.22 13.31 o 0 -5 1 2110.99 2334.15 61.24 o 1 -5 1 113.10 101.41 4.99 o 2 -5 1 55.77 24.03 3.66 o 3 -5 1 29.83 25.48 3.84 o 4 -5 1 174.32 192.23 12.28 o 5 -5 1 1267.50 1254.82 43.94 o 6 -5 1 1300.17 1333.10 47.21 o 7 -5 1 31.71 36.86 10.29 o 8 -5 1 271.79 267.11 24.15 o 9 -5 1 16.84 10.45 5.41 o 10 -5 1 59.95 48.40 8.73 o -9 -4 1 0.23 0.00 6.32 o -8 -4 1 66.57 70.78 12.91 o -7 -4 1 571.25 562.17 34.13 o -6 -4 1 137.69 121.81 6.97 o -5 -4 1 1638.69 1634.28 44.98 o -4 -4 1 1335.65 1179.30 32.99 o -3 -4 1 611.04 570.80 17.15 o -2 -4 1 6.61 14.71 2.68 o -1 -4 1 131.95 119.83 5.22 o 0 -4 1 390.91 226.82 7.67 o 1 -4 1 364.72 531.94 15.60 o 2 -4 1 7745.65 8255.63 209.59 o 3 -4 1 1584.80 1967.27 52.06 o 4 -4 1 628.55 571.83 17.14 o 5 -4 1 790.51 741.19 27.75 o 6 -4 1 208.17 173.96 13.36 o 7 -4 1 10.60 8.84 4.56 o 8 -4 1 287.26 275.95 18.55 o 9 -4 1 0.17 4.01 4.61 o 10 -4 1 143.64 160.64 14.01 o -9 -3 1 72.19 92.45 15.26 o -8 -3 1 121.15 126.66 15.98 o -7 -3 1 122.37 125.21 9.72 o -6 -3 1 118.36 104.74 9.05 o -5 -3 1 1017.28 998.61 28.75 o -4 -3 1 1072.59 1073.37 30.01 o -3 -3 1 2.26 2.50 1.55 o -2 -3 1 84.63 81.57 3.86 o -1 -3 1 314.46 322.97 10.27 o 0 -3 1 19.69 166.57 6.32 o 1 -3 1 1365.34 1254.92 47.44 o 2 -3 1 118.11 125.65 6.54 o 3 -3 1 754.33 625.64 17.81 o 4 -3 1 1089.83 1093.52 37.32 o 5 -3 1 2375.80 2537.99 82.27 o 6 -3 1 502.66 487.89 20.52 o 7 -3 1 80.74 98.74 9.02 o 8 -3 1 61.12 81.58 18.06 o 9 -3 1 140.65 120.36 19.32 o 10 -3 1 165.36 169.29 27.76 o -10 -2 1 84.78 121.33 18.24 o -9 -2 1 280.22 321.26 17.54 o -8 -2 1 251.78 251.58 14.59 o -7 -2 1 18.86 27.68 5.51 o -6 -2 1 452.29 422.68 14.37 o -5 -2 1 224.33 227.92 8.84 o -4 -2 1 5.73 7.85 1.85 o -3 -2 1 69.15 62.61 6.07 o -2 -2 1 5103.61 5325.78 135.28 o -1 -2 1 1621.05 1813.86 46.72 o 0 -2 1 3142.81 2109.86 54.54 o 1 -2 1 190.31 344.42 16.64 o 2 -2 1 1424.50 1516.75 39.40 o 3 -2 1 639.33 567.54 20.24 o 4 -2 1 473.84 447.56 17.38 o 5 -2 1 797.37 750.14 32.09 o 6 -2 1 388.76 361.95 16.35 o 7 -2 1 76.10 62.56 7.18 o 8 -2 1 76.16 66.70 8.04 o 9 -2 1 216.63 233.45 25.19 o 10 -2 1 46.45 49.43 15.08 o -10 -1 1 138.20 148.17 13.50 o -9 -1 1 335.45 320.00 17.63 o -8 -1 1 8.40 8.08 3.73 o -7 -1 1 9.18 10.02 3.77 o -6 -1 1 44.91 47.51 3.93 o -5 -1 1 99.64 107.11 5.49 o -4 -1 1 1607.39 1669.57 44.43 o -3 -1 1 9.41 16.38 1.88 o -2 -1 1 128.02 133.28 7.26 o -1 -1 1 12273.10 13382.32 337.18 o 0 -1 1 12161.76 9292.44 235.01 o 1 -1 1 647.12 528.19 14.02 o 2 -1 1 968.84 1008.08 32.86 o 3 -1 1 47.51 66.90 4.68 o 4 -1 1 4.22 7.22 2.36 o 5 -1 1 1147.08 1105.70 44.46 o 6 -1 1 128.98 103.13 10.70 o 7 -1 1 390.16 404.78 18.54 o 8 -1 1 528.82 505.00 22.69 o 9 -1 1 6.49 8.95 4.36 o 10 -1 1 43.70 48.48 7.75 o -10 0 1 39.76 51.79 10.07 o -9 0 1 6.05 3.72 7.27 o -8 0 1 11.92 19.82 4.85 o -7 0 1 58.75 56.27 6.73 o -6 0 1 1414.32 1457.58 49.91 o -5 0 1 825.54 822.96 23.64 o -4 0 1 196.26 173.12 7.66 o -3 0 1 166.08 236.38 8.06 o -2 0 1 6119.38 7149.45 180.54 o -1 0 1 9.29 7.34 1.03 o 0 0 1 3536.85 2407.56 77.72 o 1 0 1 608.18 662.64 20.75 o 2 0 1 511.77 547.91 15.09 o 3 0 1 43.01 33.84 4.20 o 4 0 1 3027.82 3041.12 78.63 o 5 0 1 38.68 36.40 2.95 o 6 0 1 105.03 97.52 10.88 o 7 0 1 169.65 159.59 10.43 o 8 0 1 547.17 545.04 38.73 o 9 0 1 10.29 25.13 6.59 o 10 0 1 8.45 12.05 5.07 o -10 1 1 23.23 30.60 6.47 o -9 1 1 105.31 112.41 10.68 o -8 1 1 498.94 526.50 43.79 o -7 1 1 17.49 17.37 4.28 o -6 1 1 2810.29 2656.80 109.87 o -5 1 1 1846.57 1796.20 48.00 o -4 1 1 72.16 78.80 4.51 o -3 1 1 501.60 384.17 11.54 o -2 1 1 194.32 266.20 11.38 o -1 1 1 134.50 74.04 5.06 o 0 1 1 2549.35 4586.27 115.97 o 1 1 1 1822.71 1788.86 46.01 o 2 1 1 15005.20 16417.89 413.27 o 3 1 1 4503.44 4959.22 126.61 o 4 1 1 353.41 276.01 10.77 o 5 1 1 13.92 24.82 3.27 o 6 1 1 69.17 65.50 6.73 o 7 1 1 0.66 0.60 2.69 o 8 1 1 17.48 11.26 4.44 o 9 1 1 47.16 51.34 7.82 o 10 1 1 30.73 31.23 6.97 o -10 2 1 275.71 290.73 17.65 o -9 2 1 286.67 272.43 29.79 o -8 2 1 48.77 55.18 9.52 o -7 2 1 299.37 273.77 14.23 o -6 2 1 434.44 376.14 39.05 o -5 2 1 434.67 417.00 15.49 o -4 2 1 2.53 4.28 1.93 o -3 2 1 799.27 849.08 23.55 o -2 2 1 334.24 303.68 9.35 o -1 2 1 4712.40 5896.85 149.44 o 0 2 1 933.49 1710.89 44.36 o 1 2 1 2320.82 2815.50 72.36 o 2 2 1 2792.51 2865.25 73.84 o 3 2 1 1406.44 1480.54 39.66 o 4 2 1 710.06 592.65 21.84 o 5 2 1 153.28 126.45 10.16 o 6 2 1 3.15 0.45 2.12 o 7 2 1 76.56 86.94 12.73 o 8 2 1 236.24 235.84 14.16 o 9 2 1 32.64 40.97 7.26 o -10 3 1 114.98 120.83 12.14 o -9 3 1 7.52 10.37 5.01 o -8 3 1 77.07 74.21 14.81 o -7 3 1 261.88 277.19 40.40 o -6 3 1 50.73 49.50 6.19 o -5 3 1 1042.66 1173.98 55.11 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