#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221660.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_2221660_Fobs loop_ _publ_author_name 'Mih\'aly, B\'ela' 'Forizs, Edit' 'Kun, Attila-Zsolt' 'Silaghi-Dumitrescu, Ioan' _publ_section_title ; (Diethylenetriamine)bis(theophyllinato)zinc(II) dihydrate ; _journal_coeditor_code FI2075 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m579 _journal_volume 65 _journal_year 2009 _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 98.904 _cell_angle_gamma 90.000 _cell_length_a 18.4655 _cell_length_b 8.2603 _cell_length_c 15.9252 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fi2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 261rich in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 256.15 _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 2 0 0 1389.23 1254.90 26.44 o 3 0 0 809.04 794.34 24.76 o 4 0 0 22806.40 23714.00 404.30 o 5 0 0 10321.29 10272.65 184.72 o 6 0 0 7559.36 7721.36 145.64 o 7 0 0 367.27 310.27 17.26 o 8 0 0 263.31 264.10 18.08 o 9 0 0 1920.46 1666.13 48.52 o 10 0 0 1090.69 996.27 36.78 o 11 0 0 11878.62 12377.49 237.63 o 12 0 0 3422.17 3576.08 89.79 o 13 0 0 4580.10 4630.52 110.75 o 14 0 0 122.22 136.09 17.17 o 15 0 0 4051.61 4052.66 135.74 o 16 0 0 293.82 300.15 39.40 o 17 0 0 1171.17 1087.50 63.36 o 18 0 0 6.10 38.04 14.20 o 19 0 0 1699.50 1666.94 85.18 o 20 0 0 67.00 45.83 29.88 o 21 0 0 653.99 624.30 95.35 o 1 1 0 18409.33 19045.39 250.36 o 2 1 0 5519.82 5998.71 84.52 o 3 1 0 24744.30 25659.65 338.33 o 4 1 0 563.24 676.55 14.61 o 5 1 0 14267.38 15222.52 189.23 o 6 1 0 11344.90 11901.81 152.25 o 7 1 0 12.84 32.65 5.61 o 8 1 0 328.87 231.11 11.20 o 9 1 0 3415.19 3690.74 59.93 o 10 1 0 14440.65 15361.47 200.85 o 11 1 0 27.07 51.99 6.97 o 12 1 0 2780.56 2537.86 50.01 o 13 1 0 0.20 11.71 6.74 o 14 1 0 4044.38 3714.17 115.35 o 15 1 0 0.23 17.22 7.74 o 16 1 0 611.89 658.53 40.19 o 17 1 0 403.39 432.83 35.76 o 18 1 0 3053.33 2890.85 82.61 o 19 1 0 34.29 62.90 11.98 o 20 1 0 331.31 351.93 31.40 o 21 1 0 534.36 606.23 44.60 o 0 2 0 8012.44 8000.24 145.86 o 1 2 0 54.07 56.34 6.66 o 2 2 0 3199.03 3773.84 66.24 o 3 2 0 9396.30 9819.51 125.52 o 4 2 0 18730.88 19544.89 265.57 o 5 2 0 2394.12 2101.32 45.27 o 6 2 0 66.99 71.95 7.60 o 7 2 0 6150.60 5977.73 96.83 o 8 2 0 442.41 563.03 24.35 o 9 2 0 8644.80 9498.81 163.80 o 10 2 0 642.19 595.71 24.39 o 11 2 0 9.26 25.88 6.90 o 12 2 0 6.04 26.32 7.42 o 13 2 0 278.40 288.17 21.27 o 14 2 0 1494.25 1373.86 42.67 o 15 2 0 3275.68 3139.72 72.86 o 16 2 0 269.92 311.80 27.69 o 17 2 0 85.41 88.85 16.09 o 18 2 0 385.02 403.16 32.83 o 19 2 0 435.75 507.63 45.12 o 20 2 0 17.27 21.99 14.84 o 21 2 0 211.98 284.16 45.30 o 1 3 0 8.21 14.98 3.79 o 2 3 0 5376.56 5798.24 90.70 o 3 3 0 2348.59 2419.42 41.00 o 4 3 0 340.91 382.69 13.06 o 5 3 0 694.33 692.47 17.30 o 6 3 0 10082.94 11300.69 185.43 o 7 3 0 869.97 909.11 27.51 o 8 3 0 1586.64 1773.67 42.68 o 9 3 0 490.38 513.97 23.38 o 10 3 0 5.08 9.87 5.46 o 11 3 0 26.52 34.83 7.27 o 12 3 0 0.41 12.51 6.11 o 13 3 0 13.52 27.92 8.39 o 14 3 0 57.07 42.90 9.80 o 15 3 0 62.96 90.27 13.14 o 16 3 0 383.26 354.86 31.18 o 17 3 0 303.54 338.86 31.53 o 18 3 0 19.86 36.71 11.68 o 19 3 0 11.72 13.19 12.81 o 20 3 0 38.58 68.92 19.31 o 0 4 0 1736.17 1688.51 51.99 o 1 4 0 354.01 365.18 16.11 o 2 4 0 564.85 511.78 16.76 o 3 4 0 75.84 130.49 9.89 o 4 4 0 507.04 430.80 16.47 o 5 4 0 394.57 454.33 16.36 o 6 4 0 595.76 727.41 26.13 o 7 4 0 407.01 391.66 21.62 o 8 4 0 162.18 186.01 15.40 o 9 4 0 273.66 259.74 19.02 o 10 4 0 1768.78 1943.71 49.84 o 11 4 0 1118.97 1071.92 36.08 o 12 4 0 83.53 79.09 17.07 o 13 4 0 474.29 431.27 32.14 o 14 4 0 304.89 324.11 29.32 o 15 4 0 12.45 14.20 10.91 o 16 4 0 2.37 34.58 10.85 o 17 4 0 35.45 47.61 16.73 o 18 4 0 4.27 0.00 13.50 o 19 4 0 34.18 82.98 19.21 o 1 5 0 1652.73 1697.57 37.80 o 2 5 0 0.61 2.62 3.98 o 3 5 0 939.24 933.46 27.13 o 4 5 0 1747.56 1569.36 37.09 o 5 5 0 4429.26 4183.08 70.56 o 6 5 0 1250.91 1210.29 36.40 o 7 5 0 1001.07 1008.80 33.05 o 8 5 0 1376.63 1481.74 42.49 o 9 5 0 237.63 277.07 24.98 o 10 5 0 1393.60 1347.83 49.43 o 11 5 0 97.32 119.83 17.13 o 12 5 0 10.40 17.97 13.76 o 13 5 0 0.89 17.68 9.46 o 14 5 0 1291.09 1268.90 52.76 o 15 5 0 33.11 47.37 13.37 o 16 5 0 616.59 623.81 63.39 o 17 5 0 91.69 118.28 22.97 o 18 5 0 401.12 408.98 82.31 o 0 6 0 7189.42 6959.06 293.65 o 1 6 0 106.23 118.79 14.85 o 2 6 0 4192.53 4230.90 75.02 o 3 6 0 240.67 298.48 18.59 o 4 6 0 4174.95 3872.15 79.23 o 5 6 0 1226.00 1199.48 38.10 o 6 6 0 523.45 501.77 33.41 o 7 6 0 299.33 294.37 26.77 o 8 6 0 427.40 447.28 32.88 o 9 6 0 736.39 844.89 45.26 o 10 6 0 278.70 293.23 27.21 o 11 6 0 1271.19 1273.65 51.33 o 12 6 0 118.60 128.78 26.65 o 13 6 0 2378.43 2401.48 91.98 o 14 6 0 10.43 20.08 14.82 o 15 6 0 235.32 276.45 34.36 o 16 6 0 318.09 338.42 38.45 o 17 6 0 800.34 860.63 66.99 o 1 7 0 2318.79 2184.39 50.82 o 2 7 0 324.68 357.99 25.23 o 3 7 0 1160.42 1144.11 44.84 o 4 7 0 941.45 942.34 48.48 o 5 7 0 2021.09 1790.18 68.79 o 6 7 0 792.07 710.14 47.78 o 7 7 0 325.55 294.06 32.93 o 8 7 0 1638.86 1599.00 66.57 o 9 7 0 220.41 179.68 25.26 o 10 7 0 1559.76 1356.56 62.04 o 11 7 0 264.32 251.36 38.80 o 12 7 0 578.77 617.77 52.70 o 13 7 0 7.72 11.86 15.66 o 14 7 0 1279.45 1266.80 73.65 o 15 7 0 0.32 41.31 18.85 o 0 8 0 317.04 315.87 40.58 o 1 8 0 0.15 2.73 8.57 o 2 8 0 746.07 755.79 43.59 o 3 8 0 185.32 222.44 36.15 o 4 8 0 855.42 822.45 46.57 o 5 8 0 954.38 980.75 47.50 o 6 8 0 1045.76 984.70 51.96 o 7 8 0 792.85 786.21 47.33 o 8 8 0 390.94 388.64 44.12 o 9 8 0 816.99 815.20 60.06 o 10 8 0 82.26 88.09 19.87 o 11 8 0 26.31 47.07 22.78 o 12 8 0 3.04 24.71 14.95 o 1 9 0 491.78 493.88 56.62 o 2 9 0 3.12 12.19 13.43 o 3 9 0 167.34 212.63 29.14 o 4 9 0 69.18 91.63 16.61 o 5 9 0 163.61 199.66 27.40 o 6 9 0 12.11 13.03 22.22 o 7 9 0 36.65 53.30 18.99 o 8 9 0 148.23 117.77 23.24 o -21 1 1 377.16 430.40 43.40 o -20 1 1 36.74 89.64 13.68 o -19 1 1 59.16 80.22 14.66 o -18 1 1 260.31 248.93 40.26 o -17 1 1 674.95 742.50 42.95 o -16 1 1 24.30 35.68 9.78 o -15 1 1 807.28 769.92 33.83 o -14 1 1 39.80 43.58 9.14 o -13 1 1 567.22 520.06 37.90 o -12 1 1 1159.91 1141.79 29.80 o -11 1 1 677.75 732.42 21.99 o -10 1 1 607.86 712.91 27.68 o -9 1 1 1179.83 1539.58 40.14 o -8 1 1 198.53 196.82 10.57 o -7 1 1 137.74 237.50 20.92 o -6 1 1 7082.11 7386.13 98.54 o -5 1 1 1883.61 2198.22 34.83 o -4 1 1 1168.57 1078.11 21.02 o -3 1 1 348.15 396.65 9.62 o -2 1 1 1982.60 2080.71 37.63 o -1 1 1 42.45 59.56 3.09 o 0 1 1 27621.60 29832.97 354.84 o 1 1 1 3813.88 4077.67 53.37 o 2 1 1 287.49 219.34 6.41 o 3 1 1 106.71 180.60 6.57 o 4 1 1 13632.11 15059.95 186.31 o 5 1 1 5666.54 5714.46 78.43 o 6 1 1 1844.95 1719.86 31.38 o 7 1 1 3418.72 3510.86 55.16 o 8 1 1 2364.35 2757.22 47.64 o 9 1 1 16.53 12.37 4.55 o 10 1 1 12.81 65.94 7.73 o 11 1 1 5393.41 5431.23 85.82 o 12 1 1 1167.04 1133.66 30.54 o 13 1 1 1125.58 1128.36 36.25 o 14 1 1 1062.26 1013.45 39.15 o 15 1 1 297.91 373.02 25.50 o 16 1 1 434.98 443.62 28.52 o 17 1 1 92.28 106.83 16.86 o 18 1 1 104.11 114.35 16.46 o 19 1 1 95.51 124.22 17.02 o 20 1 1 568.00 590.27 50.36 o 21 1 1 39.75 65.31 36.36 o -21 2 1 0.02 22.04 16.28 o -20 2 1 349.70 312.04 43.68 o -19 2 1 23.59 29.14 13.96 o -18 2 1 5230.66 5126.77 121.78 o -17 2 1 692.88 645.49 35.49 o -16 2 1 39.14 83.41 13.10 o -15 2 1 10.38 24.50 9.03 o -14 2 1 1041.30 956.57 39.64 o -13 2 1 621.19 636.56 29.35 o -12 2 1 7.68 23.01 6.59 o -11 2 1 2765.73 2700.98 58.98 o -10 2 1 39.28 55.62 8.70 o -9 2 1 6376.28 6737.62 110.03 o -8 2 1 133.65 151.13 12.44 o -7 2 1 22498.01 23770.07 366.44 o -6 2 1 4069.28 4298.33 71.90 o -5 2 1 17070.59 17187.72 236.72 o -4 2 1 616.46 564.43 23.97 o -3 2 1 6482.68 7089.33 93.19 o -2 2 1 18.78 66.57 4.96 o -1 2 1 39.03 41.29 3.93 o 0 2 1 4775.85 5220.39 70.50 o 1 2 1 6399.38 6742.34 88.68 o 2 2 1 14180.85 15410.03 190.69 o 3 2 1 7486.69 8276.42 140.94 o 4 2 1 11130.68 11324.97 144.83 o 5 2 1 3639.30 3751.47 132.11 o 6 2 1 5418.46 5096.89 73.85 o 7 2 1 360.44 318.31 12.17 o 8 2 1 5326.07 5081.03 84.38 o 9 2 1 339.37 458.19 17.50 o 10 2 1 6243.70 6591.01 105.26 o 11 2 1 334.04 333.51 21.42 o 12 2 1 3897.91 3806.84 77.60 o 13 2 1 303.33 291.65 22.01 o 14 2 1 2081.11 2013.83 54.02 o 15 2 1 3634.76 3418.58 77.70 o 16 2 1 30.22 53.50 11.48 o 17 2 1 78.95 86.41 14.07 o 18 2 1 407.16 450.63 30.69 o 19 2 1 1105.74 1167.27 60.98 o 20 2 1 0.09 36.00 12.85 o 21 2 1 794.97 989.28 111.47 o -20 3 1 20.63 20.00 16.81 o -19 3 1 812.91 875.72 51.35 o -18 3 1 5.41 21.42 11.25 o -17 3 1 1567.53 1491.76 56.38 o -16 3 1 697.10 665.12 41.86 o -15 3 1 1088.76 1049.92 44.53 o -14 3 1 2776.50 2605.94 110.52 o -13 3 1 1369.24 1271.52 40.00 o -12 3 1 2544.87 2360.73 57.05 o -11 3 1 972.46 937.71 31.85 o -10 3 1 1731.65 1618.53 42.24 o -9 3 1 63.29 78.25 9.43 o -8 3 1 19336.09 20505.27 288.74 o -7 3 1 156.16 203.09 14.72 o -6 3 1 2629.01 2229.63 84.45 o -5 3 1 3784.84 3978.62 60.82 o -4 3 1 4294.94 5134.41 74.27 o -3 3 1 7241.72 7333.50 100.38 o -2 3 1 5223.55 5336.84 81.73 o -1 3 1 1810.61 1686.14 31.27 o 0 3 1 2748.64 2693.41 44.36 o 1 3 1 7112.36 6938.74 97.75 o 2 3 1 36.45 51.89 5.88 o 3 3 1 16085.82 17195.40 235.83 o 4 3 1 818.56 800.12 19.67 o 5 3 1 11765.61 12662.43 165.42 o 6 3 1 273.26 438.27 15.38 o 7 3 1 7031.04 7500.29 120.43 o 8 3 1 1466.28 1616.23 62.33 o 9 3 1 9353.81 9261.24 147.23 o 10 3 1 21.59 40.07 8.17 o 11 3 1 4207.71 4171.08 82.82 o 12 3 1 29.69 54.50 9.70 o 13 3 1 1043.65 1035.20 36.36 o 14 3 1 321.37 365.33 25.88 o 15 3 1 691.02 759.04 35.90 o 16 3 1 3284.63 3078.99 75.50 o 17 3 1 24.41 33.42 27.66 o 18 3 1 810.19 760.62 55.33 o 19 3 1 17.09 35.41 13.62 o 20 3 1 1884.06 1783.14 97.80 o -19 4 1 29.50 46.64 19.71 o -18 4 1 1243.22 1238.22 57.67 o -17 4 1 388.64 451.15 36.84 o -16 4 1 738.03 720.75 45.21 o -15 4 1 252.50 266.26 30.43 o -14 4 1 836.36 950.17 56.10 o -13 4 1 1604.33 1504.68 65.64 o -12 4 1 44.52 33.09 11.92 o -11 4 1 2408.17 2322.62 80.77 o -10 4 1 831.78 790.10 33.08 o -9 4 1 8799.53 8344.58 137.51 o -8 4 1 1151.61 1219.05 43.35 o -7 4 1 7851.81 7888.76 128.00 o -6 4 1 674.03 729.76 21.27 o -5 4 1 5327.37 5157.10 78.74 o -4 4 1 2.05 3.34 3.26 o -3 4 1 10961.54 11125.69 149.32 o -2 4 1 9505.14 10063.79 149.37 o -1 4 1 2076.33 1699.29 37.19 o 0 4 1 1448.80 1337.91 29.83 o 1 4 1 1876.78 1887.83 37.49 o 2 4 1 3651.26 3733.51 61.20 o 3 4 1 2242.23 2038.32 39.64 o 4 4 1 21.94 23.18 4.61 o 5 4 1 454.82 531.22 18.28 o 6 4 1 9093.21 9336.65 152.16 o 7 4 1 84.92 124.87 14.64 o 8 4 1 2488.38 2165.99 60.47 o 9 4 1 660.13 587.84 26.48 o 10 4 1 1504.87 1463.08 42.54 o 11 4 1 1020.71 1056.16 36.20 o 12 4 1 2676.89 2547.38 62.87 o 13 4 1 716.75 752.78 40.96 o 14 4 1 670.34 734.53 42.87 o 15 4 1 1845.13 1673.72 71.18 o 16 4 1 1799.27 1584.62 70.42 o 17 4 1 960.00 1032.55 65.46 o 18 4 1 96.57 100.76 25.16 o 19 4 1 558.43 571.81 51.44 o -18 5 1 160.73 190.86 29.70 o -17 5 1 296.26 353.09 37.96 o -16 5 1 27.30 46.31 12.99 o -15 5 1 383.51 418.15 35.17 o -14 5 1 178.60 205.48 23.66 o -13 5 1 1326.89 1237.51 50.10 o -12 5 1 3574.10 3324.98 102.36 o -11 5 1 1.69 14.53 18.62 o -10 5 1 91.29 79.10 14.83 o -9 5 1 430.09 464.47 32.26 o -8 5 1 3500.64 3617.51 87.70 o -7 5 1 786.50 828.65 30.28 o -6 5 1 909.87 751.64 27.85 o -5 5 1 716.90 803.70 24.17 o -4 5 1 2080.90 2039.70 74.44 o -3 5 1 267.06 260.74 15.63 o -2 5 1 3213.52 3071.99 56.08 o -1 5 1 3151.03 3289.32 59.04 o 0 5 1 923.85 833.85 24.68 o 1 5 1 2963.45 2757.48 52.39 o 2 5 1 720.30 590.49 20.74 o 3 5 1 538.45 471.97 20.10 o 4 5 1 158.73 181.16 13.30 o 5 5 1 40.14 38.52 6.26 o 6 5 1 494.82 460.74 25.15 o 7 5 1 2184.40 2206.78 54.03 o 8 5 1 73.60 74.60 10.79 o 9 5 1 696.38 675.55 30.29 o 10 5 1 914.52 932.54 40.58 o 11 5 1 1716.21 1633.23 56.19 o 12 5 1 1473.70 1268.00 49.49 o 13 5 1 632.16 551.21 46.83 o 14 5 1 35.90 22.31 12.94 o 15 5 1 618.96 555.59 49.76 o 16 5 1 272.01 229.46 30.04 o 17 5 1 427.49 382.71 40.50 o 18 5 1 467.00 476.45 48.10 o -17 6 1 13.04 53.04 18.17 o -16 6 1 0.49 28.24 14.67 o -15 6 1 0.24 28.76 15.22 o -14 6 1 281.07 285.65 28.98 o -13 6 1 616.44 593.44 52.44 o -12 6 1 712.92 655.34 43.17 o -11 6 1 345.61 377.83 32.74 o -10 6 1 91.46 121.88 18.55 o -9 6 1 5.89 16.19 10.20 o -8 6 1 0.21 9.00 9.12 o -7 6 1 52.52 55.49 11.54 o -6 6 1 0.00 16.85 9.62 o -5 6 1 93.07 93.99 20.06 o -4 6 1 110.47 116.90 12.99 o -3 6 1 1825.95 1676.78 55.55 o -2 6 1 1477.45 1395.87 36.06 o -1 6 1 0.90 14.18 5.44 o 0 6 1 74.24 66.18 8.72 o 1 6 1 43.16 35.27 7.16 o 2 6 1 608.13 669.45 24.44 o 3 6 1 163.51 184.09 14.75 o 4 6 1 114.34 134.75 14.51 o 5 6 1 45.42 36.27 8.40 o 6 6 1 477.05 532.28 29.24 o 7 6 1 112.99 147.58 17.31 o 8 6 1 241.24 306.66 26.84 o 9 6 1 7.81 5.83 8.84 o 10 6 1 300.89 320.51 29.09 o 11 6 1 11.19 3.66 10.53 o 12 6 1 1013.96 1020.26 63.71 o 13 6 1 115.58 61.58 24.96 o 14 6 1 41.56 41.82 14.86 o 15 6 1 4.66 12.09 13.68 o 16 6 1 27.31 15.99 14.41 o -15 7 1 1.52 3.27 18.06 o -14 7 1 92.34 138.82 25.89 o -13 7 1 199.98 172.46 26.78 o -12 7 1 133.48 155.28 21.46 o -11 7 1 656.49 609.51 42.78 o -10 7 1 216.25 208.17 24.43 o -9 7 1 66.20 79.64 15.11 o -8 7 1 28.87 38.81 11.24 o -7 7 1 132.73 109.47 16.63 o -6 7 1 2.31 6.12 9.43 o -5 7 1 204.89 259.73 25.24 o -4 7 1 148.63 184.34 21.03 o -3 7 1 380.65 320.12 27.54 o -2 7 1 1364.27 1301.81 45.89 o -1 7 1 379.14 375.41 22.85 o 0 7 1 373.53 366.79 24.79 o 1 7 1 780.61 720.94 30.58 o 2 7 1 236.14 260.39 18.87 o 3 7 1 231.58 237.86 20.55 o 4 7 1 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