#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206522.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_2206522_Fobs loop_ _publ_author_name 'Wang, Wei-Dong' 'Li, Xin-Hua' _publ_section_title ; Diaqua-\k^2^O-tris(1,10-phenanthroline)-1\k^2^N,N';2\k^4^N,N'-\m-5-sulfonatoisophthalato-1:2\k^4^O^1^,O^1'^:O^3^,O^3'^-dicopper(II) perchlorate trihydrate ; _journal_coeditor_code RN6053 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1534 _journal_page_last m1536 _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 117.583 _cell_angle_beta 95.397 _cell_angle_gamma 103.732 _cell_length_a 11.7224 _cell_length_b 15.1064 _cell_length_c 15.2183 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.8377 _[local]_cod_data_source_file rn6053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l040820m in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.82 _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 9712.44 10694.36 155.63 o 2 0 0 200.15 346.40 13.95 o 3 0 0 1208.86 822.51 26.66 o 4 0 0 1464.22 1683.34 56.89 o 5 0 0 6601.23 6543.59 127.43 o 6 0 0 14.38 24.41 9.87 o 7 0 0 1443.18 1457.71 53.24 o 8 0 0 72.85 103.61 20.37 o 9 0 0 257.00 273.40 40.12 o 10 0 0 0.42 -4.05 15.39 o 11 0 0 15.81 35.85 28.82 o 12 0 0 123.38 221.62 51.21 o -13 1 0 152.04 280.67 55.93 o -12 1 0 11.06 10.74 24.50 o -11 1 0 1361.39 1463.29 96.30 o -10 1 0 144.72 138.11 27.79 o -9 1 0 174.89 234.87 47.45 o -8 1 0 1298.92 1168.64 49.04 o -7 1 0 677.87 641.95 33.90 o -6 1 0 6900.17 7060.31 133.93 o -5 1 0 23.51 24.87 8.84 o -4 1 0 388.34 397.55 21.64 o -3 1 0 343.28 302.31 16.97 o -2 1 0 31939.41 37400.98 756.65 o -1 1 0 1638.58 2006.44 37.18 o 0 1 0 24.66 -3.97 2.65 o 1 1 0 6731.49 7065.69 143.90 o 2 1 0 2551.05 2960.57 85.56 o 3 1 0 13156.68 13412.37 207.02 o 4 1 0 5574.40 5905.65 109.85 o 5 1 0 1123.31 1110.24 40.29 o 6 1 0 597.78 653.88 53.47 o 7 1 0 525.51 503.19 34.78 o 8 1 0 425.53 501.85 37.99 o 9 1 0 498.06 475.21 40.29 o 10 1 0 6.46 12.12 22.49 o 11 1 0 54.20 63.72 23.57 o 12 1 0 64.12 154.44 44.89 o -13 2 0 223.01 224.43 53.32 o -12 2 0 119.64 137.87 41.37 o -11 2 0 11.41 5.72 24.80 o -10 2 0 274.51 329.17 54.63 o -9 2 0 24.88 27.68 16.30 o -8 2 0 2525.75 2545.08 118.95 o -7 2 0 730.60 765.99 44.59 o -6 2 0 1019.18 1080.06 115.68 o -5 2 0 5952.74 6435.64 117.58 o -4 2 0 5393.90 5674.52 101.27 o -3 2 0 120.24 239.32 13.32 o -2 2 0 704.56 1071.26 29.66 o -1 2 0 19697.01 24558.83 343.84 o 0 2 0 43717.55 47342.66 552.95 o 1 2 0 6824.00 7516.59 119.64 o 2 2 0 30951.07 34474.80 688.11 o 3 2 0 272.14 306.46 19.59 o 4 2 0 8457.64 9455.47 162.84 o 5 2 0 5.23 30.98 11.40 o 6 2 0 2.04 28.60 11.57 o 7 2 0 2005.02 1944.74 64.95 o 8 2 0 40.20 76.91 18.26 o 9 2 0 24.99 30.36 32.33 o 10 2 0 13.70 67.57 28.82 o 11 2 0 155.03 218.66 34.13 o -13 3 0 1.11 50.31 34.24 o -12 3 0 441.08 491.14 68.69 o -11 3 0 1725.74 1305.53 91.78 o -10 3 0 191.19 192.80 44.79 o -9 3 0 61.59 133.94 38.11 o -8 3 0 771.84 844.25 56.23 o -7 3 0 4108.81 3840.89 94.04 o -6 3 0 451.61 423.77 35.75 o -5 3 0 2519.57 2775.76 120.55 o -4 3 0 205.13 223.53 30.02 o -3 3 0 1121.36 1152.47 44.64 o -2 3 0 120.45 218.05 15.97 o -1 3 0 57.85 58.55 7.11 o 0 3 0 3971.81 4248.45 62.79 o 1 3 0 1102.34 1158.73 25.38 o 2 3 0 40813.80 45414.09 646.10 o 3 3 0 169.11 193.94 18.18 o 4 3 0 11202.82 11752.07 224.79 o 5 3 0 779.11 646.95 33.10 o 6 3 0 95.05 115.96 20.02 o 7 3 0 132.56 156.14 29.42 o 8 3 0 1182.01 1024.07 52.02 o 9 3 0 1131.02 1163.57 57.67 o 10 3 0 39.14 44.08 21.23 o 11 3 0 3.39 17.27 30.73 o -13 4 0 448.81 582.73 79.33 o -12 4 0 0.03 17.17 28.82 o -11 4 0 0.26 -14.16 19.88 o -10 4 0 3.39 16.17 23.20 o -9 4 0 118.62 167.10 37.15 o -8 4 0 45.58 54.45 15.87 o -7 4 0 43.50 36.82 12.23 o -6 4 0 93.47 153.98 16.28 o -5 4 0 4458.41 4824.45 94.38 o -4 4 0 758.27 705.77 32.79 o -3 4 0 295.17 310.32 22.64 o -2 4 0 2707.71 2627.82 47.52 o -1 4 0 1059.13 1060.71 26.74 o 0 4 0 4076.76 4163.24 65.71 o 1 4 0 1536.98 1431.16 26.59 o 2 4 0 19964.08 21554.55 269.47 o 3 4 0 2008.80 1839.02 96.55 o 4 4 0 6538.31 6689.75 131.62 o 5 4 0 280.41 396.18 29.89 o 6 4 0 569.60 490.71 83.65 o 7 4 0 2430.02 2170.67 73.17 o 8 4 0 1.50 20.26 16.35 o 9 4 0 49.93 76.77 23.82 o 10 4 0 13.80 -37.66 25.10 o 11 4 0 243.65 292.92 62.86 o -13 5 0 89.31 151.43 47.60 o -12 5 0 765.66 612.95 75.82 o -11 5 0 169.59 121.81 38.96 o -10 5 0 6.00 14.86 23.80 o -9 5 0 1795.06 1659.81 94.39 o -8 5 0 259.54 232.49 37.51 o -7 5 0 2334.95 2211.83 99.72 o -6 5 0 966.39 1038.50 37.38 o -5 5 0 2201.38 2411.84 96.10 o -4 5 0 119.68 52.45 14.86 o -3 5 0 4549.45 4184.64 91.70 o -2 5 0 142.72 215.15 15.25 o -1 5 0 389.73 459.06 30.66 o 0 5 0 4027.88 3835.72 65.31 o 1 5 0 1150.85 1004.32 28.81 o 2 5 0 2360.54 2174.04 45.91 o 3 5 0 2418.67 2065.30 139.68 o 4 5 0 4578.02 5024.80 121.20 o 5 5 0 4002.68 3539.12 197.57 o 6 5 0 273.01 319.20 31.04 o 7 5 0 198.10 213.68 33.89 o 8 5 0 520.87 420.25 64.27 o 9 5 0 781.94 739.18 84.15 o 10 5 0 159.23 206.46 56.03 o 11 5 0 121.85 163.18 54.43 o -13 6 0 21.72 57.64 32.74 o -12 6 0 30.20 64.97 33.44 o -11 6 0 9.00 26.41 27.51 o -10 6 0 56.52 26.81 25.61 o -9 6 0 942.58 818.71 67.48 o -8 6 0 523.22 608.43 62.26 o -7 6 0 1147.01 1055.74 46.34 o -6 6 0 2077.16 2198.05 98.11 o -5 6 0 1202.72 1268.98 80.54 o -4 6 0 295.86 317.32 27.14 o -3 6 0 24.58 16.18 7.12 o -2 6 0 780.86 760.33 35.45 o -1 6 0 1470.06 1251.19 34.76 o 0 6 0 54.45 23.61 10.48 o 1 6 0 3897.25 3690.54 56.73 o 2 6 0 2843.05 2835.61 63.77 o 3 6 0 1867.04 1876.67 45.01 o 4 6 0 10.47 47.44 15.90 o 5 6 0 2.08 22.50 12.89 o 6 6 0 5444.91 4730.37 118.17 o 7 6 0 1377.51 1129.40 91.18 o 8 6 0 29.58 56.84 38.96 o 9 6 0 136.75 76.82 40.97 o 10 6 0 10.58 8.33 36.25 o -13 7 0 1.69 56.64 30.13 o -12 7 0 0.61 20.28 23.70 o -11 7 0 179.00 190.69 48.90 o -10 7 0 104.94 127.73 37.86 o -9 7 0 3470.50 3253.54 143.00 o -8 7 0 56.85 65.97 29.52 o -6 7 0 176.02 210.68 39.46 o -5 7 0 2254.21 1843.58 65.85 o -4 7 0 457.17 470.10 34.59 o -3 7 0 8597.96 9551.32 143.34 o -2 7 0 868.81 1107.37 38.19 o -1 7 0 4138.19 4052.76 84.81 o 0 7 0 1643.91 1476.85 40.11 o 1 7 0 696.98 774.72 28.73 o 2 7 0 1530.34 1429.56 55.21 o 3 7 0 79.80 101.15 14.31 o 4 7 0 1602.51 1390.92 55.56 o 5 7 0 2508.92 2423.21 78.37 o 6 7 0 307.16 345.94 60.95 o 7 7 0 280.34 260.38 57.24 o 8 7 0 51.54 35.45 36.05 o 9 7 0 259.51 237.49 59.25 o -13 8 0 2.96 36.35 33.24 o -12 8 0 123.84 192.50 48.70 o -11 8 0 514.18 582.22 76.12 o -10 8 0 8.25 28.52 31.23 o -9 8 0 43.66 39.36 34.24 o -8 8 0 800.74 833.47 78.53 o -7 8 0 3169.95 2931.90 129.74 o -6 8 0 2336.24 2161.90 105.84 o -5 8 0 126.17 150.23 26.77 o -4 8 0 269.93 259.81 46.84 o -3 8 0 712.67 661.01 34.45 o -2 8 0 1187.85 1100.21 36.88 o -1 8 0 410.12 498.41 26.20 o 0 8 0 261.76 237.90 19.83 o 1 8 0 2217.06 2378.90 85.42 o 2 8 0 2295.89 1987.51 49.07 o 3 8 0 370.76 448.93 35.64 o 4 8 0 5.79 27.78 12.23 o 5 8 0 569.79 575.50 74.11 o 6 8 0 829.40 687.06 81.34 o 7 8 0 53.50 51.11 35.95 o 8 8 0 244.44 143.90 52.22 o 9 8 0 549.11 455.90 80.33 o -13 9 0 159.12 260.28 60.75 o -12 9 0 143.46 202.24 50.41 o -11 9 0 7.17 21.59 32.13 o -10 9 0 571.15 713.57 82.04 o -9 9 0 1367.50 1074.07 87.16 o -8 9 0 392.28 443.65 63.97 o -7 9 0 7.69 27.92 26.71 o -6 9 0 81.69 63.70 22.75 o -5 9 0 4773.38 4517.42 140.18 o -4 9 0 419.91 408.78 27.40 o -3 9 0 2039.97 2141.28 57.19 o -2 9 0 1382.53 1562.64 46.94 o -1 9 0 809.95 697.27 31.78 o 0 9 0 1890.97 1919.83 146.50 o 1 9 0 488.93 408.38 33.93 o 2 9 0 54.38 59.17 17.44 o 3 9 0 1092.49 1044.92 37.57 o 4 9 0 292.99 274.44 53.92 o 5 9 0 25.65 13.66 31.93 o 6 9 0 342.02 290.61 62.76 o 7 9 0 238.04 231.76 61.86 o 8 9 0 4.11 22.59 34.14 o -13 10 0 33.73 66.38 45.89 o -12 10 0 314.04 288.50 61.46 o -11 10 0 528.40 571.38 80.64 o -10 10 0 34.23 17.27 33.64 o -9 10 0 180.12 152.53 45.69 o -8 10 0 194.36 264.00 54.23 o -7 10 0 2540.64 2736.29 132.65 o -6 10 0 198.09 176.30 32.10 o -5 10 0 529.41 484.10 61.00 o -4 10 0 210.67 204.07 22.97 o -3 10 0 583.56 514.18 31.69 o -2 10 0 2437.72 2594.34 66.05 o -1 10 0 198.65 226.62 22.94 o 0 10 0 5.26 2.65 9.86 o 1 10 0 158.78 198.96 27.96 o 2 10 0 270.44 316.18 33.78 o 3 10 0 48.34 110.86 37.76 o 4 10 0 111.64 123.92 41.37 o 5 10 0 97.28 120.80 44.49 o 6 10 0 760.29 578.01 85.56 o 7 10 0 21.81 23.50 39.97 o -12 11 0 202.26 248.63 60.85 o -11 11 0 0.01 -19.88 28.52 o -10 11 0 87.97 79.93 41.27 o -9 11 0 102.04 136.87 45.79 o -8 11 0 2.19 -12.05 28.12 o -7 11 0 396.83 374.16 62.36 o -6 11 0 184.40 145.08 29.97 o -5 11 0 537.65 564.24 47.83 o -4 11 0 594.12 535.67 34.78 o -3 11 0 696.80 760.12 38.62 o -2 11 0 109.84 128.12 36.33 o -1 11 0 10.80 13.15 16.45 o 0 11 0 1.35 30.97 16.37 o 1 11 0 607.56 592.08 67.58 o 2 11 0 50.29 44.79 32.03 o 3 11 0 42.96 61.76 35.15 o 4 11 0 14.36 83.95 34.54 o 5 11 0 266.31 221.92 58.14 o 6 11 0 657.53 674.01 94.39 o -12 12 0 202.30 213.79 64.27 o -11 12 0 145.28 125.72 52.02 o -10 12 0 83.66 87.36 44.08 o -9 12 0 18.60 6.03 32.64 o -8 12 0 102.77 87.26 39.56 o -7 12 0 280.38 408.50 68.08 o -6 12 0 0.03 28.06 22.65 o -5 12 0 697.65 763.24 76.57 o -4 12 0 553.39 467.81 34.76 o -3 12 0 142.02 137.24 22.92 o -2 12 0 36.49 68.21 17.64 o -1 12 0 44.71 52.02 19.97 o 0 12 0 359.43 446.87 42.93 o 1 12 0 217.81 178.74 47.80 o 2 12 0 112.17 102.13 40.47 o 3 12 0 7.21 55.43 31.63 o 4 12 0 363.65 373.05 68.69 o 5 12 0 889.86 838.59 102.13 o -11 13 0 35.40 58.14 38.76 o -10 13 0 16.12 31.83 35.85 o -9 13 0 2.57 17.97 37.46 o -8 13 0 660.80 810.27 93.59 o -7 13 0 827.43 869.22 91.48 o -6 13 0 27.59 40.87 32.33 o -5 13 0 37.07 51.05 26.91 o -4 13 0 1.56 21.94 15.11 o -3 13 0 765.16 759.21 55.11 o -2 13 0 671.90 714.89 51.51 o -1 13 0 197.27 219.25 33.51 o 0 13 0 66.32 51.82 32.03 o 1 13 0 341.33 368.03 65.37 o 2 13 0 497.39 629.92 82.95 o 3 13 0 161.55 173.12 51.82 o 4 13 0 144.80 217.20 59.15 o -10 14 0 60.68 59.85 44.08 o -9 14 0 49.40 139.98 51.11 o -8 14 0 0.21 33.24 41.27 o -7 14 0 80.45 98.51 44.49 o -6 14 0 39.11 16.67 37.86 o -5 14 0 242.29 283.67 61.15 o -4 14 0 49.22 113.88 23.32 o -3 14 0 150.33 203.48 37.66 o -2 14 0 133.70 173.73 32.13 o -1 14 0 250.33 345.14 60.75 o 0 14 0 1925.13 1626.57 115.98 o 1 14 0 131.85 126.83 41.97 o 2 14 0 15.07 71.60 35.85 o -8 15 0 853.50 930.77 106.34 o -7 15 0 524.47 641.97 87.46 o -6 15 0 379.36 310.89 63.56 o -5 15 0 0.79 -10.44 30.13 o -4 15 0 1.62 22.90 28.72 o -3 15 0 99.26 117.29 38.16 o -2 15 0 495.92 502.59 71.90 o -1 15 0 95.72 139.18 44.99 o 0 15 0 64.21 90.88 38.26 o 2 -16 1 3.02 -29.72 20.69 o 3 -16 1 120.39 122.15 30.18 o 4 -16 1 73.99 81.44 40.17 o 5 -16 1 19.92 -3.72 32.74 o 6 -16 1 11.19 4.22 28.72 o 7 -16 1 12.32 3.92 38.26 o -1 -15 1 19.35 -3.41 25.10 o 0 -15 1 19.09 68.59 36.35 o 1 -15 1 50.30 130.34 45.19 o 2 -15 1 265.18 282.93 45.04 o 3 -15 1 361.56 287.56 41.49 o 4 -15 1 880.68 979.56 64.44 o 5 -15 1 62.72 142.39 48.40 o 6 -15 1 0.67 84.55 36.75 o 7 -15 1 288.99 305.37 65.17 o 8 -15 1 954.80 1084.82 108.95 o 9 -15 1 147.00 125.32 56.43 o -3 -14 1 56.26 96.60 40.47 o -2 -14 1 76.42 112.27 40.97 o -1 -14 1 267.90 336.00 63.56 o 0 -14 1 20.76 55.63 31.73 o 1 -14 1 68.37 98.93 26.46 o 2 -14 1 671.38 639.74 52.15 o 3 -14 1 2.29 12.93 17.85 o 4 -14 1 3.15 -25.98 17.32 o 5 -14 1 89.74 85.66 37.05 o 6 -14 1 843.19 952.56 93.99 o 7 -14 1 359.98 343.73 68.79 o 8 -14 1 51.24 35.25 36.35 o 9 -14 1 7.60 20.59 34.34 o 10 -14 1 115.56 155.85 59.35 o -4 -13 1 0.62 96.90 40.97 o -3 -13 1 607.71 757.15 90.98 o -2 -13 1 109.50 173.02 46.39 o -1 -13 1 5.17 -13.46 27.01 o 0 -13 1 528.62 552.31 86.91 o 1 -13 1 0.34 21.02 17.42 o 2 -13 1 50.72 90.80 23.87 o 3 -13 1 396.92 423.62 35.17 o 4 -13 1 434.38 416.78 41.43 o 5 -13 1 688.75 695.80 77.22 o 6 -13 1 41.64 74.21 38.06 o 7 -13 1 1586.96 1567.42 110.86 o 8 -13 1 1484.10 1514.91 110.56 o 9 -13 1 229.85 344.23 66.18 o 10 -13 1 57.58 120.20 45.09 o 11 -13 1 10.70 48.90 38.86 o -5 -12 1 147.13 150.23 52.52 o -4 -12 1 64.47 71.70 35.05 o -3 -12 1 327.32 276.45 60.85 o -2 -12 1 1.47 2.89 16.06 o -1 -12 1 315.89 304.24 36.50 o 0 -12 1 1.62 -1.20 32.08 o 1 -12 1 1491.75 1652.13 129.74 o 2 -12 1 408.50 367.58 30.58 o 3 -12 1 135.29 116.66 20.94 o 4 -12 1 47.80 59.72 18.29 o 5 -12 1 853.05 731.54 75.51 o 6 -12 1 3428.52 3601.79 157.86 o 7 -12 1 88.75 37.26 33.44 o 8 -12 1 0.80 3.11 28.62 o 9 -12 1 19.92 43.58 33.74 o 10 -12 1 494.56 453.39 78.83 o 11 -12 1 309.98 377.77 70.19 o 12 -12 1 19.62 68.28 37.96 o -7 -11 1 117.34 108.45 51.41 o -6 -11 1 14.79 2.01 27.72 o -5 -11 1 254.75 196.52 52.92 o -4 -11 1 2.27 56.13 30.02 o -3 -11 1 227.38 242.06 33.17 o -2 -11 1 602.40 648.08 47.13 o -1 -11 1 1112.25 1081.28 54.41 o 0 -11 1 772.88 741.64 47.70 o 1 -11 1 44.53 39.46 13.35 o 2 -11 1 29.26 72.00 16.19 o 3 -11 1 202.44 197.27 39.61 o 4 -11 1 3118.64 3098.71 127.31 o 5 -11 1 1.86 -1.31 24.10 o 6 -11 1 28.24 36.55 28.72 o 7 -11 1 291.79 291.21 56.54 o 8 -11 1 1285.56 1140.85 100.32 o 9 -11 1 444.84 630.62 81.84 o 10 -11 1 11.09 9.34 33.04 o 11 -11 1 23.35 88.67 38.26 o 12 -11 1 246.98 368.03 69.79 o -7 -10 1 414.74 518.76 81.44 o -6 -10 1 25.84 125.62 45.29 o -5 -10 1 75.38 125.82 42.58 o -4 -10 1 58.86 66.24 16.22 o -3 -10 1 735.53 693.60 35.53 o -2 -10 1 1181.49 1106.09 53.05 o -1 -10 1 1786.00 1727.60 87.72 o 0 -10 1 1426.34 1480.95 98.46 o 1 -10 1 4726.21 4886.60 117.41 o 2 -10 1 1752.57 1697.91 51.37 o 3 -10 1 5.31 17.04 11.60 o 4 -10 1 52.99 47.47 33.44 o 5 -10 1 1835.43 1934.65 103.93 o 6 -10 1 2621.17 2618.30 124.52 o 7 -10 1 938.27 973.95 85.76 o 8 -10 1 45.35 40.67 29.42 o 9 -10 1 13.43 26.51 29.32 o 10 -10 1 136.97 177.84 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