#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207524.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_2207524_Fobs loop_ _publ_author_name 'Jin, Zhi-Min' 'Feng, Wen-Jie' 'Li, Li' 'Ma, Xin-Ju' 'Deng, Dong-Shun' _publ_section_title ; Di-\m-chloro-bis[aqua(caffeine)chlorocopper(II)] ; _journal_coeditor_code DN6277 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2631 _journal_page_last m2633 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.640 _cell_angle_gamma 90.000 _cell_length_a 9.7610 _cell_length_b 12.8910 _cell_length_c 10.9010 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file dn6277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.27 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 424.15 530.05 21.39 o 4 0 0 11641.62 11179.76 80.07 o 6 0 0 1921.68 2030.64 55.41 o 8 0 0 203.51 216.55 49.25 o 10 0 0 409.51 425.27 63.93 o 1 1 0 14486.31 14365.74 50.53 o 2 1 0 460.65 451.03 22.36 o 3 1 0 9004.82 9300.12 63.63 o 4 1 0 754.20 836.17 33.20 o 5 1 0 378.61 355.97 35.75 o 6 1 0 41.89 0.73 37.20 o 7 1 0 206.02 192.87 43.04 o 8 1 0 1446.78 1430.68 62.02 o 9 1 0 132.74 161.45 52.96 o 10 1 0 65.71 62.34 61.48 o 11 1 0 115.29 122.00 71.59 o 0 2 0 31505.57 32460.63 385.89 o 1 2 0 2608.78 2641.47 28.30 o 2 2 0 1069.13 1077.95 27.93 o 3 2 0 4961.24 4644.40 49.24 o 4 2 0 10113.84 9975.26 78.80 o 5 2 0 78.94 82.98 30.56 o 6 2 0 957.78 1026.12 47.63 o 7 2 0 3828.46 3520.38 74.49 o 8 2 0 817.15 959.51 56.82 o 9 2 0 73.25 80.41 53.75 o 10 2 0 39.49 34.75 62.33 o 1 3 0 2151.28 2129.02 33.17 o 2 3 0 4099.99 4615.78 46.29 o 3 3 0 20.67 26.66 23.19 o 4 3 0 3763.25 3867.88 55.46 o 5 3 0 733.26 751.34 38.25 o 6 3 0 5622.70 5570.75 80.52 o 7 3 0 1065.80 1082.07 57.07 o 8 3 0 1378.28 1342.20 64.39 o 9 3 0 42.28 39.26 52.96 o 10 3 0 339.57 406.08 63.25 o 0 4 0 1384.32 1449.65 31.53 o 1 4 0 2776.33 3096.69 40.75 o 2 4 0 3079.78 3278.50 43.99 o 3 4 0 3681.60 3408.23 49.85 o 4 4 0 9.07 31.71 29.71 o 5 4 0 880.74 922.13 43.25 o 6 4 0 24.93 64.46 41.33 o 7 4 0 4409.90 4280.49 85.31 o 8 4 0 592.22 596.12 58.21 o 9 4 0 91.68 74.82 53.88 o 10 4 0 3.74 8.95 60.15 o 1 5 0 468.46 429.50 27.53 o 2 5 0 74.34 61.91 26.54 o 3 5 0 1220.88 1200.54 39.24 o 4 5 0 2007.21 2196.51 50.90 o 5 5 0 1973.36 1899.29 54.55 o 6 5 0 798.78 818.51 51.59 o 7 5 0 1613.94 1653.51 64.46 o 8 5 0 193.33 179.71 53.94 o 9 5 0 7.73 15.83 56.18 o 10 5 0 306.95 334.66 66.54 o 0 6 0 6333.94 6316.03 66.32 o 1 6 0 1304.35 1311.95 39.55 o 2 6 0 604.22 615.62 34.10 o 3 6 0 60.78 60.70 31.17 o 4 6 0 3021.40 2804.43 59.42 o 5 6 0 638.48 679.68 47.74 o 6 6 0 155.96 152.62 44.81 o 7 6 0 6.79 -4.51 47.84 o 8 6 0 952.04 1076.77 66.19 o 9 6 0 83.27 47.54 57.52 o 10 6 0 10.89 11.56 64.89 o 1 7 0 7044.45 7148.74 75.92 o 2 7 0 9.65 5.24 31.35 o 3 7 0 3678.20 3659.51 63.29 o 4 7 0 112.84 119.56 39.69 o 5 7 0 514.94 532.31 49.50 o 6 7 0 1470.04 1454.97 63.05 o 7 7 0 78.51 79.14 49.43 o 8 7 0 12.01 37.44 56.12 o 9 7 0 135.60 143.06 62.46 o 0 8 0 7313.62 7444.96 86.72 o 1 8 0 2249.91 2237.61 54.63 o 2 8 0 957.01 983.14 46.84 o 3 8 0 1074.04 1016.00 49.58 o 4 8 0 1427.16 1463.06 57.02 o 5 8 0 301.62 270.13 49.86 o 6 8 0 6.37 15.34 47.30 o 7 8 0 199.93 203.82 53.15 o 8 8 0 2.07 -7.43 55.27 o 9 8 0 34.19 20.40 57.76 o 1 9 0 414.58 376.53 44.33 o 2 9 0 4494.87 4485.60 77.40 o 3 9 0 353.39 327.02 46.64 o 4 9 0 223.12 226.84 49.92 o 5 9 0 40.13 -0.61 46.75 o 6 9 0 221.91 173.44 51.57 o 7 9 0 298.32 325.22 57.95 o 8 9 0 465.60 499.56 65.81 o 9 9 0 0.27 -2.49 65.43 o 0 10 0 1405.57 1392.15 60.86 o 1 10 0 1007.76 931.35 54.21 o 2 10 0 86.79 97.27 45.66 o 3 10 0 1167.89 1311.43 58.47 o 4 10 0 366.46 399.09 50.95 o 5 10 0 20.83 52.35 50.58 o 6 10 0 198.29 129.48 57.22 o 7 10 0 806.97 769.88 66.67 o 8 10 0 17.97 28.37 61.91 o 1 11 0 754.83 745.81 56.88 o 2 11 0 16.07 6.09 47.48 o 3 11 0 183.95 205.70 52.18 o 4 11 0 1229.41 1217.02 65.78 o 5 11 0 239.42 269.87 57.04 o 6 11 0 1073.91 1109.25 72.84 o 7 11 0 90.52 98.62 63.37 o 0 12 0 545.26 580.39 58.81 o 1 12 0 85.31 86.93 48.27 o 2 12 0 5.18 12.00 49.85 o 3 12 0 335.89 374.61 56.56 o 4 12 0 711.75 724.01 64.00 o 5 12 0 55.05 35.49 58.86 o 6 12 0 55.41 55.03 61.00 o 7 12 0 283.13 232.20 70.44 o 1 13 0 499.71 569.22 62.29 o 2 13 0 441.08 390.70 57.78 o 3 13 0 386.53 372.30 62.77 o 4 13 0 134.01 121.94 61.61 o 5 13 0 448.45 486.22 68.13 o 6 13 0 45.75 7.67 67.15 o 0 14 0 2285.51 2335.67 90.31 o 1 14 0 105.81 134.47 60.09 o 2 14 0 180.99 159.86 59.66 o 3 14 0 54.70 60.02 62.03 o 4 14 0 1082.89 1111.73 79.72 o 1 15 0 489.19 482.57 74.40 o 2 15 0 465.52 471.91 70.87 o 3 15 0 312.78 366.87 70.99 o -11 0 1 824.27 878.56 74.16 o -9 0 1 1101.52 1226.45 63.16 o -7 0 1 413.71 435.28 45.30 o -5 0 1 27.60 25.44 27.58 o -3 0 1 2325.60 2398.86 35.43 o -1 0 1 16481.18 16920.90 242.94 o 1 0 1 1644.33 1800.78 22.86 o 3 0 1 34568.61 33019.01 124.51 o 5 0 1 0.42 10.89 31.11 o 7 0 1 1587.69 1527.52 61.17 o 9 0 1 25.34 14.98 53.27 o -11 1 1 314.05 402.54 69.71 o -10 1 1 454.21 491.77 63.26 o -9 1 1 232.33 212.41 53.33 o -8 1 1 108.91 127.84 48.33 o -7 1 1 66.01 59.54 40.84 o -6 1 1 2306.64 2291.22 55.48 o -5 1 1 368.53 360.90 31.06 o -4 1 1 720.69 650.37 29.49 o -3 1 1 21.26 16.62 21.49 o -2 1 1 14931.72 14400.61 63.44 o -1 1 1 176.78 189.42 12.79 o 0 1 1 20.63 20.25 7.61 o 1 1 1 8410.74 9461.77 47.73 o 2 1 1 17464.56 17666.37 78.30 o 3 1 1 1794.91 1938.49 37.58 o 4 1 1 5651.47 5247.00 61.74 o 5 1 1 17.08 11.94 33.78 o 6 1 1 414.77 438.88 42.98 o 7 1 1 113.93 88.02 47.79 o 8 1 1 330.86 321.82 51.57 o 9 1 1 22.49 42.00 53.39 o 10 1 1 319.56 362.60 68.07 o -11 2 1 240.59 197.79 66.85 o -10 2 1 473.26 495.91 63.38 o -9 2 1 2.76 18.38 50.95 o -8 2 1 1059.43 1183.48 59.57 o -7 2 1 209.86 245.22 43.72 o -6 2 1 74.19 97.21 37.68 o -5 2 1 3665.31 3464.95 57.39 o -4 2 1 5609.94 5429.27 59.02 o -3 2 1 17.93 42.00 21.92 o -2 2 1 27996.71 27793.22 94.48 o -1 2 1 3378.73 3452.39 31.83 o 0 2 1 4606.59 4573.60 24.41 o 1 2 1 1404.29 1340.64 28.20 o 2 2 1 2391.38 2398.05 35.86 o 3 2 1 1896.58 1970.29 37.94 o 4 2 1 4893.91 5015.92 62.24 o 5 2 1 202.98 253.33 34.58 o 6 2 1 854.19 908.58 49.33 o 7 2 1 2019.56 2046.91 66.06 o 8 2 1 202.01 230.48 49.73 o 9 2 1 428.52 451.77 62.29 o 10 2 1 1125.55 1190.31 76.25 o -11 3 1 233.70 306.46 67.15 o -10 3 1 189.53 176.36 58.86 o -9 3 1 94.89 105.98 50.64 o -8 3 1 160.57 164.13 49.49 o -7 3 1 3294.33 3104.19 71.60 o -6 3 1 642.54 724.33 43.30 o -5 3 1 2472.34 2337.02 51.24 o -4 3 1 3787.09 3788.80 53.52 o -3 3 1 11757.76 11503.72 75.83 o -2 3 1 21422.08 22219.58 92.27 o -1 3 1 2504.22 2696.30 36.13 o 0 3 1 35.46 44.83 15.67 o 1 3 1 367.68 370.07 23.94 o 2 3 1 4.90 7.73 21.86 o 3 3 1 394.62 393.39 27.28 o 4 3 1 35.31 86.99 30.07 o 5 3 1 774.26 741.83 41.29 o 6 3 1 889.16 932.78 50.73 o 7 3 1 764.08 805.38 55.05 o 8 3 1 146.02 129.79 50.64 o 9 3 1 1321.60 1394.50 73.39 o 10 3 1 177.09 176.66 64.83 o -10 4 1 77.37 98.62 58.99 o -9 4 1 440.42 451.71 58.08 o -8 4 1 835.12 911.89 58.58 o -7 4 1 37.05 58.56 45.66 o -6 4 1 1272.25 1206.34 51.06 o -5 4 1 813.71 761.79 41.60 o -4 4 1 10959.86 10571.21 87.07 o -3 4 1 995.20 1049.30 34.00 o -2 4 1 4920.57 5070.19 52.23 o -1 4 1 1211.23 1172.32 30.79 o 0 4 1 38.98 17.50 15.57 o 1 4 1 366.14 427.21 25.51 o 2 4 1 454.62 492.04 27.96 o 3 4 1 778.31 731.53 33.93 o 4 4 1 56.49 45.84 30.86 o 5 4 1 764.29 745.16 43.73 o 6 4 1 3745.48 3593.17 73.88 o 7 4 1 206.45 195.85 51.39 o 8 4 1 28.50 20.40 51.99 o 9 4 1 106.60 105.98 58.07 o 10 4 1 569.51 576.71 72.09 o -10 5 1 79.15 40.66 58.99 o -9 5 1 256.40 244.92 57.16 o -8 5 1 283.63 282.79 53.88 o -7 5 1 1689.62 1557.40 64.52 o -6 5 1 999.89 1029.38 49.88 o -5 5 1 1564.04 1405.57 49.97 o -4 5 1 698.36 679.10 38.68 o -3 5 1 1490.73 1379.79 39.56 o -2 5 1 71.52 42.97 26.05 o -1 5 1 758.86 774.52 30.04 o 0 5 1 51.85 64.46 17.28 o 1 5 1 54.44 71.16 24.29 o 2 5 1 392.68 466.88 30.14 o 3 5 1 431.58 433.26 32.46 o 4 5 1 6610.09 6639.41 79.89 o 5 5 1 843.84 823.44 46.72 o 6 5 1 84.50 87.84 45.54 o 7 5 1 987.54 992.48 58.46 o 8 5 1 41.60 51.75 55.46 o 9 5 1 528.97 535.74 64.42 o 10 5 1 267.53 289.97 71.77 o -10 6 1 31.04 23.92 60.09 o -9 6 1 209.03 265.73 58.62 o -8 6 1 678.99 694.84 58.33 o -7 6 1 54.45 32.32 48.03 o -6 6 1 37.87 26.54 44.32 o -5 6 1 3797.32 3729.59 71.03 o -4 6 1 2322.60 2402.44 54.33 o -3 6 1 16.29 27.58 32.32 o -2 6 1 417.01 429.92 32.21 o -1 6 1 7758.66 7390.38 71.31 o 0 6 1 499.63 481.72 22.89 o 1 6 1 448.38 422.44 32.09 o 2 6 1 810.54 905.90 37.83 o 3 6 1 5643.45 5677.60 72.13 o 4 6 1 0.37 -10.65 37.20 o 5 6 1 85.66 81.57 43.03 o 6 6 1 5.46 1.16 45.90 o 7 6 1 1011.46 1127.32 60.72 o 8 6 1 625.61 672.35 61.87 o 9 6 1 1.51 -5.06 60.21 o -10 7 1 464.24 430.45 69.96 o -9 7 1 0.09 -23.44 56.00 o -8 7 1 10.33 -5.60 52.90 o -7 7 1 26.82 23.38 47.54 o -6 7 1 387.35 307.53 49.86 o -5 7 1 185.18 197.92 42.92 o -4 7 1 576.31 550.31 42.26 o -3 7 1 2115.90 2212.71 53.47 o -2 7 1 442.23 368.71 34.95 o -1 7 1 0.19 21.19 30.80 o 0 7 1 7861.88 7611.45 56.70 o 1 7 1 121.73 87.42 31.29 o 2 7 1 3611.94 3529.69 61.40 o 3 7 1 85.73 80.96 36.04 o 4 7 1 1944.75 1918.97 58.94 o 5 7 1 228.97 194.76 47.43 o 6 7 1 1548.12 1477.05 64.39 o 7 7 1 154.94 170.21 53.88 o 8 7 1 79.26 97.03 56.25 o 9 7 1 55.73 103.36 61.73 o -9 8 1 70.33 67.51 58.56 o -8 8 1 372.88 395.85 61.43 o -7 8 1 15.52 28.92 49.30 o -6 8 1 83.68 113.16 47.79 o -5 8 1 3.89 7.12 44.38 o -4 8 1 632.27 613.28 47.98 o -3 8 1 1443.17 1471.95 51.86 o -2 8 1 2033.11 1942.43 53.71 o -1 8 1 6263.86 6357.55 79.86 o 0 8 1 181.43 158.83 27.55 o 1 8 1 193.62 199.93 38.29 o 2 8 1 354.85 343.22 41.83 o 3 8 1 6315.54 6173.50 86.97 o 4 8 1 1626.72 1696.06 60.81 o 5 8 1 501.38 489.06 53.46 o 6 8 1 457.17 460.67 56.14 o 7 8 1 2.83 -26.41 54.42 o 8 8 1 5.58 23.74 56.85 o 9 8 1 34.05 87.47 65.92 o -9 9 1 428.98 458.32 69.17 o -8 9 1 0.15 -25.14 59.05 o -7 9 1 533.70 533.80 62.90 o -6 9 1 39.75 49.24 49.24 o -5 9 1 404.39 335.48 50.10 o -4 9 1 6.68 16.31 44.14 o -3 9 1 1096.44 1191.02 52.94 o -2 9 1 85.77 50.28 40.06 o -1 9 1 8.62 24.96 39.14 o 0 9 1 1494.51 1477.19 38.56 o 1 9 1 6037.80 5853.65 85.49 o 2 9 1 2.56 2.31 42.97 o 3 9 1 152.46 174.53 46.57 o 4 9 1 127.33 107.33 47.12 o 5 9 1 946.42 958.04 59.63 o 6 9 1 485.34 502.43 56.87 o 7 9 1 461.63 499.26 63.20 o 8 9 1 17.04 53.27 60.08 o -8 10 1 899.32 906.60 73.74 o -7 10 1 195.47 203.03 59.85 o -6 10 1 4.45 -18.20 51.93 o -5 10 1 72.22 75.24 49.85 o -4 10 1 399.30 374.51 52.49 o -3 10 1 254.58 235.61 50.28 o -2 10 1 206.36 248.51 46.09 o -1 10 1 15.27 29.40 43.09 o 0 10 1 1431.75 1554.47 56.75 o 1 10 1 290.44 302.65 48.28 o 2 10 1 1207.45 1285.76 58.35 o 3 10 1 2.71 20.27 48.88 o 4 10 1 179.99 192.62 49.37 o 5 10 1 10.06 -23.25 49.73 o 6 10 1 624.93 670.45 64.05 o 7 10 1 14.45 -39.20 61.06 o 8 10 1 24.94 22.04 65.37 o -8 11 1 100.66 110.91 66.35 o -7 11 1 998.35 962.92 77.95 o -6 11 1 522.67 470.47 64.05 o -5 11 1 625.73 574.56 61.99 o -4 11 1 81.82 107.51 52.23 o -3 11 1 2334.60 2310.70 73.31 o -2 11 1 1464.43 1536.15 65.30 o -1 11 1 986.40 905.71 60.54 o 0 11 1 521.12 501.46 38.68 o 1 11 1 80.49 79.81 47.54 o 2 11 1 927.26 885.03 56.03 o 3 11 1 54.61 19.67 49.43 o 4 11 1 153.54 212.40 54.79 o 5 11 1 329.15 331.56 58.62 o 6 11 1 24.37 1.03 59.36 o 7 11 1 455.01 549.72 70.63 o -7 12 1 13.77 -2.31 63.37 o -6 12 1 465.51 444.46 66.36 o -5 12 1 995.39 1136.20 72.47 o -4 12 1 284.45 342.15 58.26 o -3 12 1 905.82 884.07 63.94 o -2 12 1 6.89 -0.06 49.55 o -1 12 1 625.15 638.99 58.39 o 0 12 1 113.72 121.04 37.17 o 1 12 1 4.71 -1.22 47.97 o 2 12 1 52.89 66.97 49.91 o 3 12 1 120.89 160.10 52.36 o 4 12 1 32.95 30.19 52.60 o 5 12 1 250.81 223.18 63.62 o 6 12 1 163.42 131.13 62.64 o -6 13 1 732.36 750.12 74.34 o -5 13 1 65.17 55.27 61.12 o -4 13 1 537.19 502.74 63.38 o -3 13 1 13.03 -15.64 56.91 o -2 13 1 2259.97 2454.21 82.38 o -1 13 1 267.28 228.30 57.83 o 0 13 1 75.84 75.46 39.89 o 1 13 1 184.96 120.78 52.18 o 2 13 1 2.11 18.87 54.30 o 3 13 1 172.93 185.19 57.59 o 4 13 1 463.03 482.50 63.81 o 5 13 1 37.81 66.97 63.31 o -5 14 1 391.43 345.38 70.50 o -4 14 1 147.45 199.00 64.16 o -3 14 1 9.59 13.94 59.96 o -2 14 1 6.82 -12.48 59.84 o -1 14 1 313.78 328.15 61.80 o 0 14 1 23.03 44.56 42.29 o 1 14 1 6.30 -8.28 57.03 o 2 14 1 11.23 31.65 59.72 o 3 14 1 519.11 539.87 66.42 o 4 14 1 0.58 -17.29 62.46 o -3 15 1 376.25 416.55 69.16 o -2 15 1 67.53 67.51 62.58 o -1 15 1 259.64 269.93 69.89 o 0 15 1 49.75 74.49 44.72 o 1 15 1 303.52 288.39 70.20 o 2 15 1 286.81 301.59 69.65 o -10 0 2 243.19 237.61 56.62 o -8 0 2 2857.48 2709.72 72.06 o -6 0 2 783.52 772.98 42.39 o -4 0 2 65.39 89.55 24.35 o -2 0 2 745.43 621.89 24.44 o 0 0 2 2799.47 2991.50 100.46 o 2 0 2 53486.59 51924.57 719.00 o 4 0 2 1.47 -3.16 28.55 o 6 0 2 4733.39 4570.76 79.79 o 8 0 2 11.16 10.22 49.49 o 10 0 2 87.35 122.06 62.88 o -11 1 2 199.30 200.53 65.14 o -10 1 2 13.63 17.65 56.31 o -9 1 2 94.55 88.39 49.37 o -8 1 2 1159.02 1227.80 58.35 o -7 1 2 851.31 899.14 48.42 o -6 1 2 1745.52 1787.28 49.24 o -5 1 2 193.23 221.00 31.05 o -4 1 2 714.33 829.90 30.34 o -3 1 2 75.78 112.14 22.22 o -2 1 2 4447.77 4571.38 41.78 o -1 1 2 8544.33 9040.55 48.73 o 0 1 2 8040.44 6671.61 1733.21 o 1 1 2 4007.83 4110.89 41.97 o 2 1 2 1772.13 1799.06 36.37 o 3 1 2 6831.56 6503.66 62.95 o 4 1 2 731.86 724.56 34.77 o 5 1 2 3112.68 3194.71 62.47 o 6 1 2 59.24 59.90 43.65 o 7 1 2 811.56 857.27 55.23 o 8 1 2 3.80 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