#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205847.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_2205847_Fobs loop_ _publ_author_name 'Cheng, Ya-Qian' 'Shi, Qian' 'Dai, Lin-Li' 'Ng, Seik Weng' _publ_section_title ; Aquabis(hexamethylenetetramine-\kN)bis(2-hydroxy-trans-cinnamato-\k^2^O,O')cadmium trihydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1240 _journal_page_last m1242 _journal_volume 61 _journal_year 2005 _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 107.096 _cell_angle_gamma 90.000 _cell_length_a 11.1249 _cell_length_b 21.9260 _cell_length_c 14.6557 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ac6174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.78 _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 22085.82 19514.71 681.83 o 2 0 0 895.00 670.55 32.77 o 3 0 0 23202.01 22895.76 808.24 o 5 0 0 20006.13 20430.00 490.93 o 6 0 0 29327.55 31285.14 743.70 o 7 0 0 6289.20 6033.38 235.79 o 8 0 0 5450.16 5201.61 149.09 o 9 0 0 899.23 893.87 47.44 o 10 0 0 1397.58 1401.76 64.75 o 11 0 0 267.33 299.20 57.24 o 1 1 0 1158.78 936.55 19.12 o 2 1 0 318.40 193.45 10.24 o 3 1 0 1840.88 1497.53 47.06 o 5 1 0 37.38 29.43 6.00 o 6 1 0 4180.74 4505.35 88.89 o 7 1 0 2748.70 2744.01 61.75 o 8 1 0 873.95 789.02 44.14 o 9 1 0 620.96 548.74 27.60 o 10 1 0 2505.59 2473.41 77.02 o 11 1 0 380.42 354.96 61.29 o 13 1 0 343.02 520.52 91.51 o 0 2 0 42503.53 44735.75 878.96 o 1 2 0 12035.91 13514.07 283.86 o 2 2 0 459.01 553.25 25.42 o 3 2 0 2989.15 2761.63 78.37 o 5 2 0 11204.06 11494.82 201.27 o 6 2 0 2939.60 2910.55 62.26 o 7 2 0 2475.73 2577.45 58.81 o 8 2 0 589.19 620.86 26.82 o 9 2 0 564.30 575.42 48.10 o 10 2 0 560.96 600.77 37.58 o 11 2 0 138.69 184.26 34.91 o 12 2 0 49.29 76.79 65.76 o 13 2 0 78.32 4.26 48.52 o 1 3 0 0.32 -4.49 2.99 o 2 3 0 59.87 118.02 7.71 o 3 3 0 600.44 708.42 26.08 o 4 3 0 1087.05 1126.05 25.02 o 5 3 0 4502.43 4639.38 88.37 o 6 3 0 5292.47 5510.84 118.16 o 7 3 0 9507.84 10171.41 184.58 o 8 3 0 1605.41 1567.92 43.53 o 9 3 0 2359.64 2525.82 57.39 o 10 3 0 5607.08 5985.39 170.34 o 11 3 0 2761.94 2870.35 118.73 o 12 3 0 4009.07 4033.27 154.80 o 13 3 0 1500.78 1601.51 170.35 o 0 4 0 122854.59 121033.76 2348.23 o 1 4 0 2279.75 2851.86 48.62 o 2 4 0 2080.81 1850.38 43.60 o 3 4 0 239.96 263.24 17.97 o 4 4 0 191.22 179.07 14.27 o 5 4 0 2940.83 2920.37 54.53 o 6 4 0 4474.31 4603.92 82.15 o 7 4 0 2205.78 2202.33 47.79 o 8 4 0 287.27 319.35 18.03 o 9 4 0 2.76 17.53 13.50 o 10 4 0 0.96 15.80 14.98 o 11 4 0 294.88 284.83 42.54 o 12 4 0 25.26 52.97 30.99 o 13 4 0 16.52 43.62 34.26 o 1 5 0 516.97 476.04 11.02 o 2 5 0 93.99 52.54 6.49 o 3 5 0 149.56 178.50 6.98 o 4 5 0 2190.16 2099.94 39.72 o 5 5 0 8021.94 8393.12 136.46 o 6 5 0 192.42 158.58 10.88 o 7 5 0 1820.63 1713.61 73.64 o 8 5 0 3.97 4.99 11.52 o 9 5 0 418.09 451.01 33.99 o 10 5 0 1.87 42.39 17.62 o 11 5 0 2819.33 2631.97 113.15 o 12 5 0 917.64 924.96 150.77 o 13 5 0 324.04 477.91 59.18 o 0 6 0 40331.50 44132.68 749.42 o 1 6 0 31334.53 33091.61 465.77 o 2 6 0 50426.95 52897.04 902.84 o 3 6 0 13704.91 14415.83 203.87 o 4 6 0 2689.72 2186.20 37.98 o 5 6 0 20130.87 21408.66 329.33 o 6 6 0 9938.75 10525.62 170.81 o 7 6 0 3413.06 3363.74 65.59 o 8 6 0 2441.40 2357.45 73.31 o 9 6 0 64.39 97.98 24.30 o 10 6 0 483.52 480.10 37.94 o 11 6 0 46.57 79.45 46.50 o 12 6 0 24.99 27.38 30.53 o 13 6 0 49.03 33.50 33.28 o 1 7 0 1174.23 1293.84 31.55 o 2 7 0 131.38 197.41 10.38 o 3 7 0 4310.64 4614.26 91.92 o 4 7 0 1149.43 1146.76 30.53 o 5 7 0 4652.25 4953.62 98.58 o 6 7 0 1797.72 1693.15 44.27 o 7 7 0 1380.33 1321.20 49.25 o 8 7 0 1292.31 1171.47 48.24 o 9 7 0 570.14 568.47 59.62 o 10 7 0 1096.00 1080.48 53.21 o 11 7 0 387.17 431.95 50.78 o 12 7 0 1120.47 1084.23 78.53 o 13 7 0 703.11 665.64 68.56 o 0 8 0 10141.24 11575.66 203.57 o 1 8 0 10870.97 12555.01 182.18 o 2 8 0 4221.49 4025.48 71.06 o 3 8 0 2.52 7.71 5.85 o 4 8 0 1134.31 994.62 41.52 o 5 8 0 16.40 14.69 6.18 o 6 8 0 664.87 617.81 32.63 o 7 8 0 762.30 723.38 48.82 o 8 8 0 484.20 458.97 33.14 o 9 8 0 0.37 1.58 13.61 o 10 8 0 254.47 260.88 30.88 o 11 8 0 29.18 42.00 27.48 o 12 8 0 6.20 42.31 34.79 o 13 8 0 0.08 18.94 68.10 o 1 9 0 1691.04 1809.72 33.09 o 2 9 0 582.67 670.42 20.93 o 3 9 0 1931.20 2153.85 59.87 o 4 9 0 2097.05 2126.77 55.87 o 5 9 0 11281.22 11969.30 223.57 o 6 9 0 4741.04 4744.14 142.62 o 7 9 0 4327.98 4661.94 120.26 o 8 9 0 2514.44 2474.89 79.06 o 9 9 0 1429.38 1385.05 57.53 o 10 9 0 2600.61 2549.04 231.53 o 11 9 0 3422.55 3238.75 133.52 o 12 9 0 1441.73 1735.07 95.10 o 13 9 0 1579.40 1564.04 99.75 o 0 10 0 787.21 718.20 25.65 o 1 10 0 6200.73 6822.17 112.96 o 2 10 0 14218.39 15337.69 245.12 o 3 10 0 12822.21 13981.25 253.90 o 4 10 0 4236.84 3981.98 125.72 o 5 10 0 5719.60 5791.84 120.03 o 6 10 0 636.70 643.17 51.80 o 7 10 0 4295.46 3988.21 155.60 o 8 10 0 750.03 822.77 44.76 o 9 10 0 370.29 387.24 34.21 o 10 10 0 71.10 92.14 30.70 o 11 10 0 207.96 184.16 38.66 o 12 10 0 4.27 -0.78 27.99 o 1 11 0 2495.92 2548.56 44.95 o 2 11 0 690.94 733.91 18.00 o 3 11 0 39.81 50.63 10.93 o 4 11 0 738.29 741.32 29.43 o 5 11 0 251.51 221.77 19.25 o 6 11 0 2245.49 2178.35 60.23 o 7 11 0 391.08 373.89 31.42 o 8 11 0 196.85 243.94 28.09 o 9 11 0 700.64 669.02 44.31 o 10 11 0 898.71 879.20 73.95 o 11 11 0 764.99 815.34 67.75 o 12 11 0 196.56 283.32 53.84 o 0 12 0 19507.06 20777.47 432.68 o 1 12 0 26859.88 30373.10 442.03 o 2 12 0 9445.16 9956.13 150.28 o 3 12 0 5443.72 5348.87 110.11 o 4 12 0 1171.52 1017.58 34.80 o 5 12 0 5788.44 5686.03 120.58 o 6 12 0 1870.16 1787.83 118.79 o 7 12 0 5517.61 5475.78 140.64 o 8 12 0 2945.92 2764.14 88.41 o 9 12 0 60.47 64.04 54.69 o 10 12 0 125.08 238.61 85.55 o 11 12 0 490.55 546.42 62.99 o 12 12 0 18.97 18.36 35.71 o 1 13 0 671.61 694.97 43.40 o 2 13 0 335.88 395.98 17.86 o 3 13 0 171.88 122.88 14.00 o 4 13 0 69.04 59.81 12.06 o 5 13 0 447.92 455.36 27.03 o 6 13 0 3269.21 3086.38 117.06 o 7 13 0 1158.38 1087.54 52.14 o 8 13 0 1606.76 1408.87 66.83 o 9 13 0 1245.45 1154.04 73.27 o 10 13 0 269.69 374.13 48.35 o 11 13 0 90.86 107.22 37.76 o 12 13 0 458.74 430.29 79.59 o 0 14 0 7958.30 8274.48 185.07 o 1 14 0 3224.25 3320.53 60.04 o 2 14 0 1014.10 1046.83 30.10 o 3 14 0 163.68 160.29 16.12 o 4 14 0 1.29 5.15 9.58 o 5 14 0 564.93 626.47 31.81 o 6 14 0 5273.84 4999.66 136.47 o 7 14 0 7.70 -2.81 11.73 o 8 14 0 174.32 208.94 38.73 o 9 14 0 28.21 25.19 24.98 o 10 14 0 20.13 32.19 27.39 o 11 14 0 22.27 41.17 34.66 o 12 14 0 1.17 -2.98 50.65 o 1 15 0 678.67 704.78 24.71 o 2 15 0 631.18 562.17 44.75 o 3 15 0 827.95 787.68 39.47 o 4 15 0 2429.25 2472.44 76.33 o 5 15 0 955.44 852.29 52.16 o 6 15 0 1080.71 1145.62 50.65 o 7 15 0 2056.73 1997.57 79.29 o 8 15 0 1682.05 1415.00 166.20 o 9 15 0 1519.84 1402.68 81.41 o 10 15 0 610.51 678.44 80.01 o 11 15 0 947.22 977.36 78.02 o 0 16 0 5980.61 6216.92 146.45 o 1 16 0 3586.46 3606.54 73.98 o 2 16 0 3741.87 3656.66 86.89 o 3 16 0 4232.17 4044.14 125.07 o 4 16 0 799.16 879.10 44.92 o 5 16 0 2816.95 2838.90 89.68 o 6 16 0 1288.79 1272.66 56.23 o 7 16 0 1563.73 1482.92 64.16 o 8 16 0 1634.85 1542.18 169.61 o 9 16 0 0.82 23.65 24.23 o 10 16 0 25.35 63.11 31.78 o 11 16 0 29.54 10.08 28.99 o 1 17 0 723.73 637.88 29.76 o 2 17 0 95.04 87.51 14.70 o 3 17 0 117.68 123.63 17.59 o 4 17 0 1421.30 1346.17 80.61 o 5 17 0 179.09 134.54 22.87 o 6 17 0 64.88 95.92 22.33 o 7 17 0 50.72 80.12 22.16 o 8 17 0 218.36 233.60 39.35 o 9 17 0 7.97 17.79 35.86 o 10 17 0 37.86 58.47 30.69 o 11 17 0 395.40 422.21 82.99 o 0 18 0 9580.66 9932.42 280.26 o 1 18 0 5250.69 5459.44 141.14 o 2 18 0 2572.23 2632.87 70.80 o 3 18 0 6349.38 6214.03 137.28 o 4 18 0 640.85 706.24 36.99 o 5 18 0 4340.96 4359.50 125.42 o 6 18 0 3556.01 3371.99 154.11 o 7 18 0 1501.96 1670.41 71.19 o 8 18 0 418.68 435.73 51.20 o 9 18 0 144.44 181.21 82.68 o 10 18 0 137.55 157.51 41.13 o 1 19 0 24.68 26.00 15.09 o 2 19 0 170.78 168.81 20.35 o 3 19 0 261.92 249.68 24.53 o 4 19 0 1282.83 1201.09 69.17 o 5 19 0 183.42 129.37 20.62 o 6 19 0 161.42 208.45 32.08 o 7 19 0 291.85 287.17 34.98 o 8 19 0 1142.01 1085.31 76.10 o 9 19 0 397.98 374.09 52.61 o 10 19 0 222.24 248.17 121.62 o 0 20 0 1907.71 1790.76 118.96 o 1 20 0 842.28 920.08 104.17 o 2 20 0 118.26 147.35 24.08 o 3 20 0 417.65 446.80 31.19 o 4 20 0 340.46 350.46 29.76 o 5 20 0 195.29 179.96 27.87 o 6 20 0 2.15 32.85 19.38 o 7 20 0 41.29 27.87 18.52 o 8 20 0 47.17 71.22 26.37 o 9 20 0 26.30 50.64 31.45 o 1 21 0 376.69 361.90 42.96 o 2 21 0 0.38 3.84 15.68 o 3 21 0 10.05 39.77 18.54 o 4 21 0 1495.52 1468.12 54.44 o 5 21 0 1052.85 1049.33 49.88 o 6 21 0 891.93 819.00 45.84 o 7 21 0 1123.13 1252.73 58.32 o 8 21 0 776.71 688.20 46.82 o 9 21 0 620.44 621.95 53.32 o 0 22 0 1131.96 830.58 87.46 o 1 22 0 818.63 786.91 93.95 o 2 22 0 584.72 488.03 81.93 o 3 22 0 1067.24 983.74 54.50 o 4 22 0 193.45 197.48 30.22 o 5 22 0 545.03 554.09 39.06 o 6 22 0 807.36 831.63 54.37 o 7 22 0 70.16 49.22 21.89 o 8 22 0 247.18 287.89 34.36 o 1 23 0 249.32 234.47 39.19 o 2 23 0 0.61 24.50 23.38 o 3 23 0 4.54 34.42 29.79 o 4 23 0 0.08 -11.79 26.31 o 5 23 0 112.44 145.98 25.62 o 6 23 0 91.15 126.37 25.02 o 7 23 0 50.01 95.64 32.38 o 8 23 0 50.78 73.41 30.97 o 0 24 0 1509.68 1463.46 116.62 o 1 24 0 1588.03 1637.70 88.03 o 2 24 0 1142.51 1097.86 103.85 o 3 24 0 1381.99 1557.02 87.41 o 4 24 0 771.60 681.62 77.25 o 5 24 0 555.55 554.08 48.55 o 6 24 0 508.08 609.48 64.54 o 7 24 0 340.42 311.95 41.16 o 1 25 0 0.36 32.21 28.19 o 2 25 0 75.64 62.83 30.00 o 3 25 0 19.12 49.00 29.59 o 4 25 0 56.92 63.70 32.33 o 5 25 0 208.88 221.10 44.50 o 6 25 0 167.84 176.02 34.82 o 0 26 0 106.92 81.93 42.14 o 1 26 0 27.13 32.36 29.62 o 2 26 0 146.77 206.51 41.58 o 3 26 0 1.62 14.09 41.07 o 4 26 0 1.68 27.42 29.17 o 5 26 0 3.99 5.15 30.42 o 1 27 0 78.53 106.50 34.46 o 2 27 0 0.75 31.12 29.90 o 3 27 0 65.14 77.05 33.30 o 4 27 0 378.45 524.99 87.04 o 0 28 0 645.39 695.87 99.81 o 1 28 0 272.48 176.10 44.84 o 2 28 0 517.14 474.34 84.06 o -14 1 1 608.06 768.02 115.34 o -13 1 1 618.43 843.14 103.85 o -12 1 1 1992.48 2082.13 92.08 o -11 1 1 5764.06 5965.53 127.87 o -10 1 1 2071.69 2046.06 57.09 o -9 1 1 3485.15 3383.29 77.69 o -8 1 1 9074.49 9115.31 170.31 o -7 1 1 3260.91 3101.54 117.36 o -6 1 1 24080.58 25755.96 652.69 o -5 1 1 3478.32 3597.15 106.21 o -4 1 1 961.76 809.16 48.63 o -3 1 1 1357.58 1188.09 39.63 o -2 1 1 60.22 64.05 6.88 o -1 1 1 3855.08 4395.43 64.91 o 0 1 1 1171.41 1157.90 20.32 o 1 1 1 6111.73 6775.95 172.21 o 2 1 1 318.36 293.76 28.84 o 3 1 1 2953.09 2994.69 67.57 o 4 1 1 5347.87 5484.69 100.50 o 5 1 1 3050.76 2949.15 61.19 o 6 1 1 336.88 278.94 19.69 o 7 1 1 1178.80 1220.64 43.54 o 8 1 1 4019.42 3593.87 118.55 o 9 1 1 4144.64 4126.84 166.20 o 10 1 1 1381.17 1437.46 71.07 o 11 1 1 775.59 731.63 80.87 o 12 1 1 2020.47 2256.80 160.88 o 13 1 1 1268.32 1520.92 146.41 o -13 2 1 12.69 73.63 51.71 o -12 2 1 26.39 49.29 22.54 o -11 2 1 1035.89 1111.84 62.63 o -10 2 1 410.10 423.62 27.00 o -9 2 1 6.97 3.61 8.34 o -8 2 1 297.45 296.53 30.81 o -7 2 1 769.26 755.92 38.70 o -6 2 1 351.39 388.94 71.61 o -5 2 1 5803.35 6223.61 266.11 o -4 2 1 390.84 333.98 41.28 o -3 2 1 731.75 697.57 51.82 o -2 2 1 296.55 318.66 10.01 o -1 2 1 22868.86 25574.77 449.32 o 0 2 1 39247.56 41138.51 644.08 o 1 2 1 156480.41 145882.91 2564.25 o 2 2 1 16.02 19.70 5.02 o 3 2 1 3943.05 4239.80 92.16 o 4 2 1 66.55 146.34 11.91 o 5 2 1 13939.18 14280.17 291.08 o 6 2 1 7817.36 7566.51 180.47 o 7 2 1 5597.59 5706.18 132.40 o 8 2 1 2324.04 2076.89 97.36 o 9 2 1 2390.23 2290.49 89.50 o 10 2 1 236.69 261.11 52.56 o 11 2 1 132.16 148.81 34.19 o 12 2 1 21.31 62.10 32.35 o 13 2 1 410.13 388.80 82.99 o -13 3 1 1.68 39.14 32.66 o -12 3 1 0.72 39.13 21.40 o -11 3 1 70.88 102.24 22.75 o -10 3 1 185.67 209.06 25.91 o -9 3 1 92.46 107.22 12.43 o -8 3 1 122.59 125.17 13.10 o -6 3 1 1217.24 1298.82 51.45 o -5 3 1 797.99 749.54 32.93 o -4 3 1 1621.65 1742.57 46.41 o -3 3 1 2488.76 2457.35 50.63 o -2 3 1 3368.15 3453.65 66.12 o -1 3 1 458.69 537.76 12.36 o 0 3 1 4250.39 5039.50 82.74 o 1 3 1 1544.18 1322.84 28.60 o 2 3 1 3834.96 3648.12 69.38 o 3 3 1 1267.58 1204.89 35.97 o 4 3 1 177.34 156.98 11.15 o 5 3 1 690.06 709.12 24.10 o 6 3 1 185.63 178.45 16.48 o 7 3 1 435.41 460.51 23.55 o 8 3 1 20.15 33.49 13.26 o 9 3 1 2449.48 2429.31 77.70 o 10 3 1 2.42 9.82 20.57 o 11 3 1 244.92 271.37 66.93 o 12 3 1 187.86 208.60 41.99 o 13 3 1 0.37 -7.87 49.37 o -13 4 1 22.92 7.16 43.84 o -12 4 1 213.28 237.87 32.88 o -11 4 1 374.14 381.46 58.51 o -10 4 1 66.34 71.96 30.69 o -9 4 1 767.75 735.19 27.43 o -8 4 1 87.72 85.07 10.66 o -7 4 1 1056.73 907.19 64.05 o -6 4 1 5702.10 6177.04 142.56 o -5 4 1 7606.10 8078.26 177.73 o -4 4 1 536.18 572.57 21.19 o -3 4 1 3989.25 3792.82 74.35 o -2 4 1 223.17 251.54 10.41 o -1 4 1 28.89 27.19 4.54 o 0 4 1 60123.20 64223.69 1289.61 o 1 4 1 37398.05 39347.80 617.34 o 2 4 1 3246.55 3408.36 101.96 o 3 4 1 34240.15 36871.45 630.58 o 4 4 1 27470.75 29197.90 504.64 o 5 4 1 2967.52 2702.84 60.18 o 6 4 1 4328.65 4594.64 95.47 o 7 4 1 3245.44 3015.60 119.56 o 8 4 1 2824.25 2804.72 82.28 o 9 4 1 677.57 578.90 47.85 o 10 4 1 45.58 39.51 22.56 o 11 4 1 468.77 396.84 48.75 o 12 4 1 6.49 12.01 30.28 o 13 4 1 334.19 322.41 53.02 o -13 5 1 1046.02 1269.72 139.49 o -12 5 1 938.64 1091.63 58.56 o -11 5 1 4326.07 4462.67 125.61 o -10 5 1 1470.17 1489.70 70.74 o -9 5 1 1508.82 1521.02 56.49 o -8 5 1 2881.27 2831.54 59.18 o -7 5 1 4938.35 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