#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:54:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181121 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/00/2220039.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_2220039_Fobs loop_ _publ_author_name 'Lin, Hong' 'Geng, Xiao-Hong' 'Feng, Yun-Long' _publ_section_title ; Dichlorido[3-dimethylamino-N-(2-pyridylmethylene)propylamine-\k^3^N,N',N'']cadmium(II) ; _journal_coeditor_code AT2652 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1518 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.810 _cell_angle_beta 103.950 _cell_angle_gamma 111.110 _cell_length_a 7.6407 _cell_length_b 9.0312 _cell_length_c 11.8600 _exptl_crystal_F_000 371.95 _reflns_d_resolution_high 0.7707 _cod_data_source_file at2652Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.89 _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 65.85 92.52 1.79 o 2 0 0 2664.59 2533.51 27.68 o 3 0 0 6367.61 5941.64 53.22 o 4 0 0 3.36 3.14 0.35 o 5 0 0 1790.78 1776.95 18.80 o 6 0 0 109.22 117.14 2.22 o 7 0 0 169.82 174.41 3.62 o 8 0 0 284.37 285.08 4.81 o -9 1 0 94.25 100.11 3.67 o -8 1 0 72.15 69.02 2.02 o -7 1 0 256.55 251.95 4.05 o -6 1 0 308.07 315.07 4.23 o -5 1 0 1104.89 1130.13 10.25 o -4 1 0 4431.80 4453.11 32.87 o -3 1 0 80.27 87.34 1.05 o -2 1 0 1423.74 1430.67 15.20 o -1 1 0 4482.64 4030.89 85.05 o 0 1 0 8131.42 6482.50 79.94 o 1 1 0 4517.31 4234.42 52.54 o 2 1 0 4397.70 4227.74 43.64 o 3 1 0 9716.08 8772.80 67.09 o 4 1 0 573.19 606.04 7.00 o 5 1 0 1131.37 1126.21 11.56 o 6 1 0 475.20 465.09 6.47 o 7 1 0 6.14 8.13 0.91 o 8 1 0 106.11 106.23 2.70 o -9 2 0 218.44 214.87 12.53 o -8 2 0 412.24 405.22 8.56 o -7 2 0 74.47 71.18 2.06 o -6 2 0 663.21 692.46 7.57 o -5 2 0 13.64 17.48 0.78 o -4 2 0 444.30 420.20 3.95 o -3 2 0 3294.66 3323.87 57.68 o -2 2 0 5486.07 5421.53 57.54 o -1 2 0 4487.71 4514.08 91.49 o 0 2 0 1361.45 1465.45 16.53 o 1 2 0 1122.11 1118.27 13.50 o 2 2 0 503.93 503.58 5.51 o 3 2 0 2552.80 2543.89 22.47 o 4 2 0 79.89 79.01 1.64 o 5 2 0 798.45 760.74 8.32 o 6 2 0 1083.18 1074.12 12.22 o 7 2 0 7.00 6.46 0.85 o -9 3 0 175.06 187.16 5.16 o -8 3 0 728.90 704.85 13.28 o -7 3 0 0.03 0.99 0.68 o -6 3 0 2914.74 2860.80 35.38 o -5 3 0 1310.25 1288.75 16.37 o -4 3 0 14.87 8.31 0.69 o -3 3 0 3616.22 3771.44 41.36 o -2 3 0 350.40 418.68 9.84 o -1 3 0 3649.22 3688.03 45.26 o 0 3 0 1015.00 1078.94 11.32 o 1 3 0 2538.07 2514.51 27.15 o 2 3 0 3733.84 3620.74 32.18 o 3 3 0 8.40 7.69 0.74 o 4 3 0 704.27 676.90 8.38 o 5 3 0 54.77 50.70 1.65 o 6 3 0 221.44 214.88 3.61 o 7 3 0 26.51 24.34 2.61 o -9 4 0 2.02 3.75 2.13 o -8 4 0 187.79 186.20 4.84 o -7 4 0 96.58 88.66 2.54 o -6 4 0 993.36 989.87 14.84 o -5 4 0 2167.82 2193.99 27.19 o -4 4 0 189.07 172.96 2.50 o -3 4 0 6805.63 6591.44 89.08 o -2 4 0 3621.92 3740.54 36.12 o -1 4 0 351.06 324.02 4.00 o 0 4 0 3987.72 3858.01 36.38 o 1 4 0 0.44 0.94 0.39 o 2 4 0 1588.05 1570.60 14.69 o 3 4 0 145.98 146.27 2.62 o 4 4 0 646.99 629.24 8.07 o 5 4 0 699.87 698.75 9.59 o 6 4 0 1.10 4.24 1.05 o -9 5 0 121.31 135.59 4.24 o -8 5 0 11.36 11.63 1.26 o -7 5 0 601.74 587.33 12.40 o -6 5 0 8.84 9.75 1.01 o -5 5 0 221.27 234.86 4.38 o -4 5 0 69.90 74.92 6.33 o -3 5 0 1903.30 1991.37 21.63 o -2 5 0 1864.02 1896.67 18.68 o -1 5 0 1395.24 1508.94 21.16 o 0 5 0 4362.36 4340.02 37.11 o 1 5 0 1249.62 1261.97 12.63 o 2 5 0 786.62 791.20 9.04 o 3 5 0 838.14 833.24 11.53 o 4 5 0 18.65 19.67 1.34 o 5 5 0 277.77 275.83 5.47 o 6 5 0 6.54 5.07 1.14 o -9 6 0 129.92 130.92 4.20 o -8 6 0 27.06 27.91 1.86 o -7 6 0 543.33 532.91 10.41 o -6 6 0 477.75 484.89 9.47 o -5 6 0 234.56 224.51 5.15 o -4 6 0 965.93 984.38 12.41 o -3 6 0 295.37 289.80 3.68 o -2 6 0 960.83 1039.71 15.15 o -1 6 0 166.64 170.94 3.72 o 0 6 0 1172.42 1236.05 11.63 o 1 6 0 608.78 608.86 8.12 o 2 6 0 90.46 95.12 1.98 o 3 6 0 1445.55 1467.42 24.24 o 4 6 0 134.81 127.27 6.00 o 5 6 0 90.02 93.16 5.28 o -9 7 0 270.12 266.62 13.76 o -8 7 0 243.10 230.86 6.07 o -7 7 0 11.98 14.32 1.39 o -6 7 0 954.20 958.53 17.11 o -5 7 0 32.23 30.19 2.59 o -4 7 0 1017.58 1054.59 14.90 o -3 7 0 994.35 1013.05 12.28 o -2 7 0 47.94 49.79 1.72 o -1 7 0 1987.83 2022.77 33.41 o 0 7 0 182.76 183.59 3.68 o 1 7 0 115.78 121.31 2.57 o 2 7 0 299.90 311.08 4.79 o 3 7 0 152.87 145.98 5.22 o 4 7 0 67.42 57.78 2.97 o -9 8 0 103.21 105.91 3.97 o -8 8 0 422.74 423.08 9.26 o -7 8 0 2.17 5.04 1.11 o -6 8 0 563.94 572.13 11.35 o -5 8 0 686.09 710.21 13.42 o -4 8 0 53.44 62.64 2.01 o -3 8 0 1019.87 1042.54 14.57 o -2 8 0 21.55 18.12 1.25 o -1 8 0 492.99 480.63 9.07 o 0 8 0 352.30 335.13 6.71 o 1 8 0 23.21 29.19 1.87 o 2 8 0 543.09 558.81 7.74 o 3 8 0 15.24 13.74 1.27 o -8 9 0 109.42 110.86 4.99 o -7 9 0 43.83 39.47 2.41 o -6 9 0 174.08 173.24 5.02 o -5 9 0 385.39 397.04 8.58 o -4 9 0 4.45 2.83 0.83 o -3 9 0 691.72 704.86 10.45 o -2 9 0 292.95 310.10 7.79 o -1 9 0 54.46 55.99 2.29 o 0 9 0 296.52 286.38 9.37 o 1 9 0 0.22 0.78 1.61 o 2 9 0 134.97 133.75 6.15 o -7 10 0 130.55 131.94 4.56 o -6 10 0 80.85 78.01 3.43 o -5 10 0 81.59 76.47 4.03 o -4 10 0 59.93 62.09 2.53 o -3 10 0 90.85 86.06 3.05 o -2 10 0 135.18 133.95 3.59 o -1 10 0 8.59 5.57 0.89 o 0 10 0 249.32 244.71 8.66 o 1 10 0 61.15 63.19 5.25 o -6 11 0 152.75 150.72 4.50 o -5 11 0 18.02 18.78 1.98 o -4 11 0 255.11 266.16 6.51 o -3 11 0 22.06 24.32 1.75 o -2 11 0 19.40 18.64 1.24 o -1 11 0 23.09 24.53 2.46 o 1 -11 1 23.09 22.08 1.79 o 2 -11 1 36.11 33.78 1.55 o 3 -11 1 118.50 113.32 4.35 o 4 -11 1 1.18 1.63 0.85 o 5 -11 1 176.98 176.79 5.99 o 6 -11 1 4.50 3.01 0.98 o 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0 -7 1 1028.20 1041.75 13.11 o 1 -7 1 96.87 98.94 2.35 o 2 -7 1 780.19 805.80 12.30 o 3 -7 1 111.93 116.54 2.14 o 4 -7 1 92.37 98.46 2.37 o 5 -7 1 1796.57 1725.45 28.92 o 6 -7 1 353.70 363.69 7.87 o 7 -7 1 689.26 676.56 13.00 o 8 -7 1 205.58 204.07 5.55 o 9 -7 1 54.60 64.43 3.06 o -5 -6 1 159.78 144.17 4.54 o -4 -6 1 433.43 437.28 9.05 o -3 -6 1 16.70 13.67 2.39 o -2 -6 1 392.35 396.83 5.19 o -1 -6 1 383.06 387.55 5.84 o 0 -6 1 757.78 775.64 9.00 o 1 -6 1 2286.91 2447.13 32.70 o 2 -6 1 261.72 289.10 4.22 o 3 -6 1 1729.82 1803.38 21.95 o 4 -6 1 978.64 977.82 12.35 o 5 -6 1 760.60 766.98 11.92 o 6 -6 1 330.17 336.69 6.20 o 7 -6 1 73.74 76.95 4.03 o 8 -6 1 198.46 192.03 5.25 o 9 -6 1 11.23 10.26 1.42 o -6 -5 1 101.94 104.83 3.21 o -5 -5 1 188.12 179.36 4.12 o -4 -5 1 857.14 829.34 10.95 o -3 -5 1 225.26 233.29 4.49 o -2 -5 1 1460.25 1463.50 17.99 o -1 -5 1 3027.57 3026.12 32.57 o 0 -5 1 1.15 1.51 0.31 o 1 -5 1 1482.23 1452.80 18.20 o 2 -5 1 3383.74 3753.12 39.72 o 3 -5 1 1818.24 1895.88 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4782.62 62.83 o 3 1 1 149.63 155.50 1.88 o 4 1 1 1080.69 1056.89 11.58 o 5 1 1 502.32 508.56 6.33 o 6 1 1 261.47 265.60 4.33 o 7 1 1 476.10 468.33 6.87 o 8 1 1 23.59 22.18 2.24 o -9 2 1 28.91 32.03 1.93 o -8 2 1 400.61 394.66 8.17 o -7 2 1 504.99 530.46 8.77 o -6 2 1 489.55 498.93 5.65 o -5 2 1 4572.01 4718.17 32.12 o -4 2 1 2256.33 2273.86 18.34 o -3 2 1 1644.46 1743.00 19.26 o -2 2 1 5271.54 5203.88 60.53 o -1 2 1 116.63 105.56 1.44 o 0 2 1 2.88 4.10 0.82 o 1 2 1 14.53 16.10 0.72 o 2 2 1 2029.92 2028.53 18.36 o 3 2 1 321.08 319.64 3.82 o 4 2 1 453.42 411.28 5.25 o 5 2 1 768.42 757.41 8.98 o 6 2 1 27.35 25.40 1.28 o 7 2 1 195.89 193.27 3.81 o -9 3 1 295.09 296.64 6.82 o -8 3 1 15.03 12.56 1.17 o -7 3 1 1053.99 1072.74 16.06 o -6 3 1 126.50 139.68 2.48 o -5 3 1 2220.86 2319.06 22.01 o -4 3 1 1568.61 1655.37 14.64 o -3 3 1 1528.36 1595.77 18.07 o -2 3 1 14933.35 13441.51 230.73 o -1 3 1 3011.19 3193.68 30.04 o 0 3 1 4142.97 4118.75 36.95 o 1 3 1 3282.33 3253.71 25.21 o 2 3 1 1.77 3.23 0.46 o 3 3 1 291.44 278.25 4.12 o 4 3 1 11.22 10.50 0.73 o 5 3 1 449.49 441.73 6.38 o 6 3 1 54.88 55.47 1.71 o 7 3 1 108.35 111.89 2.89 o -9 4 1 208.09 209.04 5.35 o -8 4 1 3.59 4.98 0.92 o -7 4 1 948.89 939.62 14.28 o -6 4 1 1302.12 1335.72 20.88 o -5 4 1 74.21 73.26 2.18 o -4 4 1 3126.31 3264.93 35.93 o -3 4 1 364.86 378.95 6.06 o -2 4 1 2400.02 2453.73 29.40 o -1 4 1 1414.09 1525.03 19.04 o 0 4 1 696.99 678.56 7.31 o 1 4 1 6986.47 6770.85 55.12 o 2 4 1 56.94 58.87 1.30 o 3 4 1 957.67 942.42 10.73 o 4 4 1 704.08 686.81 9.03 o 5 4 1 0.11 0.47 0.53 o 6 4 1 216.66 216.78 4.85 o -9 5 1 24.94 23.86 1.72 o -8 5 1 346.31 339.73 7.33 o -7 5 1 11.89 13.64 1.17 o -6 5 1 200.57 211.08 4.79 o -5 5 1 6.99 9.37 1.27 o -4 5 1 830.36 897.55 13.22 o -3 5 1 2093.69 2154.67 25.71 o -2 5 1 579.98 633.63 7.32 o -1 5 1 539.27 501.15 5.53 o 0 5 1 403.23 446.23 4.56 o 1 5 1 1120.89 1140.59 11.53 o 2 5 1 332.37 338.68 4.71 o 3 5 1 732.81 693.96 9.92 o 4 5 1 514.34 506.84 8.24 o 5 5 1 21.67 22.35 1.51 o -9 6 1 9.40 13.29 1.44 o -8 6 1 778.50 738.35 25.11 o -7 6 1 486.63 513.72 10.04 o -6 6 1 126.50 124.53 3.55 o -5 6 1 663.86 647.66 11.82 o -4 6 1 0.15 1.15 0.59 o -3 6 1 187.56 200.22 3.62 o -2 6 1 40.83 33.86 1.88 o -1 6 1 1307.49 1298.79 17.13 o 0 6 1 731.13 740.91 10.33 o 1 6 1 131.11 133.83 2.17 o 2 6 1 575.07 584.27 7.18 o 3 6 1 121.38 124.08 3.76 o 4 6 1 267.09 264.45 6.39 o 5 6 1 49.02 46.67 2.72 o -9 7 1 15.84 13.22 1.51 o -8 7 1 316.18 329.28 10.58 o -7 7 1 427.19 423.76 16.69 o -6 7 1 7.06 2.84 0.94 o -5 7 1 3739.70 3743.85 60.09 o -4 7 1 114.42 117.48 2.66 o -3 7 1 44.59 41.16 1.47 o -2 7 1 1803.32 1781.04 29.47 o -1 7 1 55.37 54.32 1.94 o 0 7 1 791.97 791.15 13.97 o 1 7 1 0.16 0.44 0.67 o 2 7 1 49.67 48.87 1.63 o 3 7 1 525.23 537.57 8.80 o 4 7 1 20.40 19.26 1.84 o -9 8 1 198.68 196.80 12.17 o -8 8 1 3.73 5.49 1.18 o -7 8 1 245.00 234.05 5.89 o -6 8 1 153.46 143.98 4.23 o -5 8 1 894.73 914.35 29.06 o -4 8 1 404.62 411.78 6.83 o -3 8 1 139.02 148.49 3.87 o -2 8 1 1462.24 1462.51 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