#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227933.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227933_Fobs loop_ _publ_author_name 'Ikmal Hisham, Nurulazimah' 'Suleiman Gwaram, Nura' 'Khaledi, Hamid' 'Mohd Ali, Hapipah' _publ_section_title ; Dichlorido{2-morpholino-N-[1-(2-pyridyl)ethylidene]ethanamine-\k^3^N,N',N''}cadmium ; _journal_coeditor_code PV2344 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1471 _journal_volume 66 _journal_year 2010 _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 106.776 _cell_angle_gamma 90.000 _cell_length_a 9.6357 _cell_length_b 13.9300 _cell_length_c 12.2514 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file pv2344Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.39 _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 56828.33 54813.09 837.20 o 4 0 0 42998.44 41945.54 673.95 o 6 0 0 1454.21 1355.40 76.03 o 8 0 0 1149.60 1044.20 153.30 o 10 0 0 723.72 966.44 173.85 o 1 1 0 527.16 454.24 55.48 o 2 1 0 187.63 158.49 28.86 o 3 1 0 18.21 -3.24 21.89 o 4 1 0 1.26 5.48 16.92 o 5 1 0 447.80 484.89 38.64 o 6 1 0 1544.63 1722.86 58.04 o 7 1 0 3279.22 3288.54 106.05 o 8 1 0 579.39 516.99 86.88 o 9 1 0 1803.51 1693.03 151.35 o 10 1 0 485.38 297.84 154.13 o 11 1 0 1310.05 1090.11 135.83 o 0 2 0 20876.19 20358.57 458.78 o 1 2 0 36130.88 34840.79 1029.43 o 2 2 0 20152.98 20539.01 280.68 o 3 2 0 9858.03 9963.53 199.37 o 4 2 0 28.77 29.58 14.91 o 5 2 0 14830.96 15151.78 202.13 o 6 2 0 161.17 145.11 23.04 o 7 2 0 34.46 17.99 36.90 o 8 2 0 73.36 73.71 63.89 o 9 2 0 2351.78 2525.23 149.62 o 10 2 0 24.46 31.33 72.70 o 11 2 0 50.52 17.56 80.09 o 1 3 0 1372.96 1476.16 36.00 o 2 3 0 17.29 9.94 14.29 o 3 3 0 967.93 907.20 35.56 o 4 3 0 8746.59 8711.76 198.97 o 5 3 0 0.28 -3.75 25.92 o 6 3 0 2461.84 2606.39 236.62 o 7 3 0 2145.54 2089.41 101.83 o 8 3 0 8701.22 9392.96 209.05 o 9 3 0 363.65 263.65 76.93 o 10 3 0 907.84 779.15 113.10 o 11 3 0 107.96 35.92 77.35 o 0 4 0 19932.55 19203.84 468.22 o 1 4 0 5290.12 5304.09 78.24 o 2 4 0 9459.59 9245.81 127.03 o 3 4 0 4886.40 4848.68 99.09 o 4 4 0 7037.09 7140.60 145.64 o 5 4 0 93.01 62.82 53.40 o 6 4 0 3857.20 4216.39 136.97 o 7 4 0 925.35 980.67 113.86 o 8 4 0 2027.77 2225.82 198.56 o 9 4 0 264.13 249.23 86.37 o 10 4 0 13.87 134.87 76.98 o 11 4 0 362.25 379.36 98.57 o 1 5 0 186.25 244.69 18.81 o 2 5 0 332.31 332.80 26.41 o 3 5 0 9972.19 9861.31 160.98 o 4 5 0 1269.43 1202.10 47.58 o 5 5 0 2284.46 2382.14 88.69 o 6 5 0 3156.93 3336.61 113.34 o 7 5 0 8413.08 8915.64 202.40 o 8 5 0 319.21 278.85 59.88 o 9 5 0 4999.94 5460.39 309.37 o 10 5 0 1056.88 644.47 306.59 o 11 5 0 726.38 516.79 182.46 o 0 6 0 10638.94 10360.35 313.82 o 1 6 0 3298.13 3531.07 81.11 o 2 6 0 14563.51 14668.63 190.50 o 3 6 0 6218.38 6312.64 107.64 o 4 6 0 6056.25 6306.56 112.12 o 5 6 0 2864.71 3161.49 90.99 o 6 6 0 6894.88 6767.67 165.68 o 7 6 0 3460.76 3692.96 223.62 o 8 6 0 451.41 445.19 67.90 o 9 6 0 710.28 717.91 82.39 o 10 6 0 43.75 69.02 92.76 o 11 6 0 165.30 126.66 93.05 o 1 7 0 7256.19 7184.82 128.18 o 2 7 0 1178.26 1234.09 43.02 o 3 7 0 1278.52 1225.74 49.51 o 4 7 0 2287.64 2413.09 76.88 o 5 7 0 1479.67 1635.45 85.03 o 6 7 0 3376.66 3890.53 127.14 o 7 7 0 8.83 -4.60 45.52 o 8 7 0 1964.28 2214.95 164.28 o 9 7 0 4.02 -25.66 54.60 o 10 7 0 1166.94 1344.50 143.92 o 0 8 0 1948.52 1844.57 139.97 o 1 8 0 19311.42 19915.72 681.51 o 2 8 0 77.19 73.63 21.62 o 3 8 0 11542.16 12185.75 178.31 o 4 8 0 351.39 330.20 38.29 o 5 8 0 8347.67 8664.74 186.42 o 6 8 0 1.38 23.16 46.90 o 7 8 0 2644.86 2946.49 143.23 o 8 8 0 301.20 218.70 64.36 o 9 8 0 823.00 795.16 89.96 o 10 8 0 59.06 -6.67 83.03 o 1 9 0 3693.72 3838.34 298.26 o 2 9 0 2055.78 2019.31 78.08 o 3 9 0 25.10 60.10 28.12 o 4 9 0 771.22 877.07 52.91 o 5 9 0 2392.44 2540.18 115.18 o 6 9 0 3686.63 3825.95 128.12 o 7 9 0 1566.57 1688.77 105.74 o 8 9 0 107.25 11.88 67.35 o 9 9 0 964.12 1142.38 126.79 o 10 9 0 1324.88 1257.48 199.40 o 0 10 0 5266.47 5372.08 258.83 o 1 10 0 185.37 183.25 57.34 o 2 10 0 6480.70 6854.34 205.08 o 3 10 0 373.21 471.77 74.98 o 4 10 0 3126.27 3590.30 113.03 o 5 10 0 467.73 553.18 80.19 o 6 10 0 5215.15 5525.63 197.86 o 7 10 0 1012.01 1042.68 112.37 o 8 10 0 901.37 978.04 114.89 o 9 10 0 197.46 79.44 82.47 o 1 11 0 1027.24 1083.59 99.46 o 2 11 0 184.64 151.76 59.38 o 3 11 0 1478.00 1551.39 116.92 o 4 11 0 1442.41 1334.55 104.14 o 5 11 0 2010.95 2069.52 203.29 o 6 11 0 928.56 104.42 68.87 o 7 11 0 1074.06 908.68 158.85 o 8 11 0 3.50 -91.65 91.65 o 9 11 0 1738.08 1834.57 234.95 o 0 12 0 1150.98 713.72 128.86 o 1 12 0 7922.02 8346.19 251.43 o 2 12 0 32.27 117.56 63.10 o 3 12 0 10431.67 11012.76 296.24 o 4 12 0 111.06 -72.76 73.32 o 5 12 0 1636.01 1660.72 197.73 o 6 12 0 614.73 428.79 124.97 o 7 12 0 3103.93 3354.77 269.94 o 8 12 0 91.42 -19.44 97.20 o 1 13 0 0.62 73.16 66.93 o 2 13 0 35.36 -31.60 60.68 o 3 13 0 94.83 41.65 62.22 o 4 13 0 673.75 865.91 158.85 o 5 13 0 11.91 -84.42 84.42 o 6 13 0 1782.27 1827.91 218.28 o 7 13 0 8.60 -54.99 54.99 o 8 13 0 1963.83 2088.40 244.94 o 0 14 0 675.33 635.96 138.30 o 1 14 0 1964.17 1813.72 250.77 o 2 14 0 7722.35 8745.53 275.74 o 3 14 0 1598.35 1408.28 195.51 o 4 14 0 243.62 254.94 123.86 o 5 14 0 2927.64 3113.16 268.83 o 6 14 0 2081.94 2370.56 249.94 o 7 14 0 255.65 590.42 158.30 o 1 15 0 592.45 602.12 103.11 o 2 15 0 14.89 -66.14 66.14 o 3 15 0 66.84 -62.76 93.87 o 4 15 0 67.38 -1.67 104.98 o 5 15 0 742.34 713.72 168.29 o 6 15 0 18.21 31.66 113.86 o 0 16 0 5771.64 5505.93 346.03 o 1 16 0 424.68 297.39 98.37 o 2 16 0 427.12 374.02 95.17 o 3 16 0 546.47 59.43 118.86 o 4 16 0 1660.42 1558.52 231.61 o 5 16 0 42.57 1.11 116.08 o 1 17 0 47.38 -51.76 79.44 o 2 17 0 436.58 345.08 102.06 o 3 17 0 9.61 -97.20 123.86 o -11 0 1 315.06 287.16 128.86 o -9 0 1 9466.33 9525.55 409.35 o -7 0 1 2166.89 2123.29 89.57 o -5 0 1 34593.55 33834.03 578.75 o -3 0 1 13.10 -28.05 36.10 o -1 0 1 34057.60 32958.08 502.62 o 1 0 1 34695.75 33473.58 520.35 o 3 0 1 12957.45 12862.56 329.37 o 5 0 1 15999.53 16662.13 454.34 o 7 0 1 110.98 79.78 44.00 o 9 0 1 770.20 673.73 148.85 o 11 0 1 2586.54 2213.37 255.50 o -11 1 1 1124.70 994.11 128.96 o -10 1 1 414.99 260.50 83.65 o -9 1 1 15.49 153.35 71.01 o -8 1 1 559.96 588.89 167.74 o -7 1 1 1247.29 1171.33 70.68 o -6 1 1 35.23 10.47 19.30 o -5 1 1 557.41 542.44 29.71 o -4 1 1 53.13 79.51 15.51 o -3 1 1 71.42 54.85 29.75 o -2 1 1 78.55 47.35 16.19 o -1 1 1 1428.19 604.73 33.05 o 0 1 1 10237.55 8628.71 616.13 o 1 1 1 5181.61 5124.93 153.30 o 2 1 1 49778.29 49901.08 548.68 o 3 1 1 10876.41 10831.83 148.85 o 4 1 1 18266.37 18071.88 277.86 o 5 1 1 9889.89 9875.00 152.65 o 6 1 1 6044.41 6107.81 117.06 o 7 1 1 3338.62 3490.59 114.38 o 8 1 1 4571.11 4767.29 194.77 o 9 1 1 1722.50 1577.17 301.32 o 10 1 1 1357.42 1211.86 131.74 o 11 1 1 866.05 787.72 124.89 o -11 2 1 340.88 382.53 99.70 o -10 2 1 2113.63 1726.35 312.43 o -9 2 1 483.86 528.15 89.34 o -8 2 1 1828.16 1969.68 250.77 o -7 2 1 3347.98 3355.87 114.02 o -6 2 1 5457.43 5412.72 130.52 o -5 2 1 26.42 12.53 29.16 o -4 2 1 21710.29 21981.19 387.02 o -3 2 1 11707.38 11581.83 318.26 o -2 2 1 99.16 55.92 14.96 o -1 2 1 1067.90 970.98 27.45 o 0 2 1 16451.09 17008.45 221.87 o 1 2 1 20427.86 20369.45 234.27 o 2 2 1 92.38 69.78 18.73 o 3 2 1 2847.41 2858.72 70.07 o 4 2 1 15289.05 15114.62 202.35 o 5 2 1 445.10 544.66 37.22 o 6 2 1 196.26 230.64 32.83 o 7 2 1 619.77 709.24 78.15 o 8 2 1 727.52 588.31 92.69 o 9 2 1 667.55 455.81 94.20 o 10 2 1 136.85 48.88 83.59 o 11 2 1 23.11 22.04 84.29 o -11 3 1 425.91 283.55 87.91 o -10 3 1 35.74 139.54 77.44 o -9 3 1 1083.73 1041.67 159.13 o -8 3 1 1720.01 1759.48 95.19 o -7 3 1 29.50 38.88 39.61 o -6 3 1 114.71 174.19 38.11 o -5 3 1 253.99 205.35 35.61 o -4 3 1 9.00 4.90 25.63 o -3 3 1 7.18 12.06 23.06 o -2 3 1 1684.11 1746.30 53.82 o -1 3 1 3056.83 3172.38 54.89 o 0 3 1 12767.98 12845.76 180.18 o 1 3 1 301.03 371.35 28.42 o 2 3 1 2881.61 2866.63 66.62 o 3 3 1 23437.47 23541.21 308.57 o 4 3 1 3280.72 3388.99 73.89 o 5 3 1 3246.18 3510.40 88.07 o 6 3 1 390.75 525.82 58.17 o 7 3 1 9940.50 10495.01 220.90 o 8 3 1 2006.37 2130.74 105.25 o 9 3 1 2933.75 3055.06 169.05 o 10 3 1 182.39 241.84 89.45 o 11 3 1 1844.46 1710.16 239.39 o -11 4 1 1.23 -71.70 73.32 o -10 4 1 119.54 215.68 84.55 o -9 4 1 1580.40 1576.75 133.49 o -8 4 1 2668.46 2795.67 134.98 o -7 4 1 3758.99 3887.89 198.56 o -6 4 1 3241.34 3231.57 106.18 o -5 4 1 11928.57 12221.27 216.64 o -4 4 1 5557.93 5834.34 126.13 o -3 4 1 12896.57 12262.61 162.30 o -2 4 1 5412.02 5418.90 123.62 o -1 4 1 11009.53 10418.96 170.76 o 0 4 1 74.29 49.57 14.97 o 1 4 1 15703.32 15116.71 186.08 o 2 4 1 16542.49 16553.91 208.20 o 3 4 1 3884.25 3868.62 96.45 o 4 4 1 82.98 153.40 36.65 o 5 4 1 2106.15 2306.67 65.09 o 6 4 1 1838.71 2019.61 126.88 o 7 4 1 340.21 337.28 70.29 o 8 4 1 582.25 684.38 115.10 o 9 4 1 239.11 269.50 83.15 o 10 4 1 269.92 222.14 88.38 o 11 4 1 511.09 316.02 101.51 o -11 5 1 152.65 1.56 78.73 o -10 5 1 841.12 546.29 414.90 o -9 5 1 113.70 160.89 69.78 o -8 5 1 3490.92 3856.17 132.54 o -7 5 1 106.93 96.59 48.38 o -6 5 1 27.77 65.15 39.42 o -5 5 1 1382.66 1454.96 72.56 o -4 5 1 235.44 293.78 26.53 o -3 5 1 267.76 242.63 28.71 o -2 5 1 5729.54 5954.53 93.84 o -1 5 1 6249.08 6326.82 91.24 o 0 5 1 1507.70 1422.82 60.72 o 1 5 1 3975.49 3923.46 69.07 o 2 5 1 11010.29 11075.89 153.91 o 3 5 1 4926.76 5064.05 105.87 o 4 5 1 9077.96 9337.62 147.43 o 5 5 1 1254.07 1228.94 66.30 o 6 5 1 3554.92 3949.07 126.30 o 7 5 1 115.34 107.13 51.85 o 8 5 1 10056.50 10964.95 378.02 o 9 5 1 292.58 157.65 61.99 o 10 5 1 897.39 728.33 331.31 o 11 5 1 73.83 131.52 90.39 o -11 6 1 1464.90 1589.22 389.08 o -10 6 1 116.36 154.09 76.22 o -9 6 1 502.01 591.37 82.64 o -8 6 1 1843.46 1904.24 143.15 o -7 6 1 4880.36 5520.54 213.95 o -6 6 1 996.99 1066.13 75.91 o -5 6 1 5951.21 6077.10 142.42 o -4 6 1 10356.11 10346.97 159.13 o -3 6 1 9326.40 9526.37 141.21 o -2 6 1 9661.46 9987.28 139.96 o -1 6 1 12574.51 12406.41 312.46 o 0 6 1 8035.15 8023.57 154.24 o 1 6 1 7394.07 7197.06 130.32 o 2 6 1 4901.17 4920.07 89.36 o 3 6 1 4636.22 4751.01 93.58 o 4 6 1 281.18 329.45 33.82 o 5 6 1 1276.77 1399.05 60.83 o 6 6 1 238.17 269.20 56.99 o 7 6 1 1479.39 1632.29 102.01 o 8 6 1 79.58 67.23 54.33 o 9 6 1 221.28 326.47 90.31 o 10 6 1 5.43 26.34 83.01 o -11 7 1 1422.78 1440.74 423.51 o -10 7 1 1076.73 1091.04 166.35 o -9 7 1 345.16 415.00 72.64 o -8 7 1 189.77 173.05 60.02 o -7 7 1 802.06 804.77 73.29 o -6 7 1 2406.84 2600.16 103.98 o -5 7 1 6.29 38.13 38.84 o -4 7 1 5390.64 5675.34 189.83 o -3 7 1 1281.87 1351.31 50.10 o -2 7 1 744.26 642.93 33.81 o -1 7 1 4623.62 4735.55 96.00 o 0 7 1 2165.49 2127.00 243.55 o 1 7 1 7822.15 7926.47 114.50 o 2 7 1 31.97 56.85 23.30 o 3 7 1 9771.40 9885.64 153.97 o 4 7 1 283.35 323.99 78.98 o 5 7 1 7135.21 7422.76 172.05 o 6 7 1 4451.95 4736.61 170.44 o 7 7 1 3409.74 3662.16 132.58 o 8 7 1 20.06 -71.86 79.38 o 9 7 1 2156.41 2634.13 168.02 o 10 7 1 1521.71 1423.10 150.20 o -10 8 1 3281.03 3601.94 271.60 o -9 8 1 276.09 384.91 73.04 o -8 8 1 957.88 1135.75 92.15 o -7 8 1 105.77 88.06 54.13 o -6 8 1 8388.19 9036.72 199.30 o -5 8 1 2268.21 2405.74 92.50 o -4 8 1 5819.31 6337.07 118.29 o -3 8 1 1199.61 1258.53 52.43 o -2 8 1 14124.29 14536.84 233.92 o -1 8 1 2019.03 1990.91 101.52 o 0 8 1 10822.14 11524.51 261.56 o 1 8 1 774.07 791.54 45.62 o 2 8 1 9466.04 9792.19 146.73 o 3 8 1 31.99 51.09 27.23 o 4 8 1 2676.88 2662.99 79.33 o 5 8 1 13.39 5.22 43.51 o 6 8 1 159.54 124.58 70.60 o 7 8 1 440.34 418.67 68.53 o 8 8 1 49.76 67.94 58.21 o 9 8 1 23.02 -26.53 68.57 o 10 8 1 19.20 -7.61 88.45 o -10 9 1 1181.61 1335.80 195.51 o -9 9 1 181.65 170.33 248.28 o -8 9 1 115.28 130.06 72.40 o -7 9 1 425.33 517.99 70.21 o -6 9 1 1721.38 1784.15 91.52 o -5 9 1 396.34 195.90 81.21 o -4 9 1 1030.45 1093.82 55.24 o -3 9 1 1428.37 1492.04 55.00 o -2 9 1 373.87 313.96 37.80 o -1 9 1 37.94 45.97 44.37 o 0 9 1 4252.46 4292.73 151.00 o 1 9 1 6500.15 6466.65 190.28 o 2 9 1 6169.35 6306.23 137.34 o 3 9 1 1183.08 1121.84 55.19 o 4 9 1 3750.99 4087.96 157.29 o 5 9 1 6462.83 6919.35 197.61 o 6 9 1 5942.74 6598.72 284.55 o 7 9 1 1003.08 1128.45 94.07 o 8 9 1 931.54 1007.12 119.09 o 9 9 1 2049.32 1871.08 158.66 o -9 10 1 364.95 148.59 79.87 o -8 10 1 272.71 308.21 93.87 o -7 10 1 3078.63 3461.84 184.68 o -6 10 1 1.93 -26.12 55.50 o -5 10 1 4022.12 4069.92 184.12 o -4 10 1 3.41 -28.00 35.60 o -3 10 1 7633.40 8056.78 222.53 o -2 10 1 2019.03 2007.24 119.07 o -1 10 1 9000.89 9028.17 296.88 o 0 10 1 9.11 33.01 49.41 o 1 10 1 4306.09 4584.99 167.61 o 2 10 1 3156.79 3297.41 142.97 o 3 10 1 586.27 611.16 76.93 o 4 10 1 1497.80 1672.89 88.35 o 5 10 1 5.81 -8.61 57.90 o 6 10 1 90.79 82.58 64.50 o 7 10 1 462.31 283.40 260.22 o 8 10 1 273.02 174.86 83.32 o 9 10 1 26.72 -2.59 135.80 o -9 11 1 28.57 -104.98 106.64 o -8 11 1 225.45 368.25 127.75 o -7 11 1 482.93 482.11 131.08 o -6 11 1 247.72 -38.32 50.54 o -5 11 1 282.02 357.69 111.09 o -4 11 1 77.10 9.73 50.27 o -3 11 1 1268.43 1393.96 109.11 o -2 11 1 312.74 435.49 72.45 o -1 11 1 360.17 301.21 67.94 o 0 11 1 98.77 166.63 60.88 o 1 11 1 7113.57 7569.45 231.00 o 2 11 1 2519.02 2469.40 134.07 o 3 11 1 552.34 410.43 71.22 o 4 11 1 1314.81 1369.12 169.40 o 5 11 1 3804.39 4730.00 283.82 o 6 11 1 2476.83 178.29 72.21 o 7 11 1 353.19 337.14 126.08 o 8 11 1 2401.37 3126.49 263.83 o 9 11 1 830.33 845.91 186.62 o -8 12 1 2142.18 2072.85 235.50 o -7 12 1 678.02 613.19 149.41 o -6 12 1 3901.06 3774.67 263.27 o -5 12 1 64.93 39.99 91.09 o -4 12 1 5604.69 5894.18 312.15 o -3 12 1 2217.73 2075.90 134.81 o -2 12 1 8262.95 8613.38 255.78 o -1 12 1 698.57 662.59 88.85 o 0 12 1 860.73 791.95 95.23 o 1 12 1 1718.41 1830.00 131.57 o 2 12 1 8277.10 8525.47 256.50 o 3 12 1 2.74 1.96 55.04 o 4 12 1 133.42 -62.76 78.32 o 5 12 1 124.22 179.40 101.64 o 6 12 1 1589.08 1784.03 211.06 o 7 12 1 33.31 82.76 106.64 o 8 12 1 91.01 94.42 124.97 o -8 13 1 9.79 -101.64 101.64 o -7 13 1 249.98 -43.32 58.32 o -6 13 1 2.88 39.99 90.53 o -5 13 1 829.57 578.75 147.74 o -4 13 1 2.59 -78.32 78.32 o -3 13 1 1489.93 1494.11 123.68 o -2 13 1 182.04 95.61 69.71 o -1 13 1 1117.47 1041.73 107.17 o 0 13 1 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