#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200509.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_2200509_Fobs loop_ _publ_author_name 'Wang, Ruihu' 'Hong, Maochun' 'Weng, Jiabao' 'Cao, Rong' 'Liang, Yucang' 'Zhao, Yingjun' _publ_section_title ; trans-Diaquatetrakis(4,4'-methylenediphenylamine-N)cadmium(II) dinitrate dihydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m344 _journal_page_last m345 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.845 _cell_angle_beta 86.638 _cell_angle_gamma 89.051 _cell_length_a 9.3189 _cell_length_b 11.6565 _cell_length_c 12.0590 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.8386 _[local]_cod_data_source_file ob6060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ob6060 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.69 _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 1138.35 518.48 20.82 o 2 0 0 2574.69 2658.03 91.76 o 3 0 0 12721.65 12623.80 417.49 o 4 0 0 602.42 595.16 24.42 o 5 0 0 4.60 3.90 9.88 o 6 0 0 195.09 167.59 16.54 o 7 0 0 252.32 277.58 22.19 o 8 0 0 136.15 149.37 20.02 o 9 0 0 435.52 461.95 32.00 o 10 0 0 28.59 19.09 16.79 o 11 0 0 16.29 37.60 23.44 o -11 1 0 4.30 -1.34 16.92 o -10 1 0 185.55 182.58 25.06 o -9 1 0 189.99 202.30 24.32 o -8 1 0 128.13 131.53 16.67 o -7 1 0 441.56 521.28 30.18 o -6 1 0 197.29 207.19 17.58 o -5 1 0 1694.75 1945.78 73.43 o -4 1 0 4643.03 5018.68 171.60 o -3 1 0 35.53 53.48 8.59 o -2 1 0 4.27 7.88 5.65 o -1 1 0 2770.20 2796.01 95.25 o 0 1 0 3970.06 69.46 46.14 o 1 1 0 2268.81 2146.34 43.58 o 2 1 0 573.45 642.84 26.40 o 3 1 0 9.32 6.15 5.97 o 4 1 0 372.85 323.83 18.50 o 5 1 0 170.53 133.26 12.59 o 6 1 0 144.29 128.27 14.26 o 7 1 0 217.21 243.59 20.88 o 8 1 0 20.36 8.38 14.46 o 9 1 0 457.81 493.22 34.94 o 10 1 0 11.90 0.09 15.28 o 11 1 0 0.98 45.87 19.82 o -10 2 0 273.41 317.68 28.43 o -9 2 0 115.84 138.28 19.72 o -8 2 0 274.22 300.26 24.74 o -7 2 0 579.04 557.29 30.11 o -6 2 0 319.06 319.19 21.11 o -5 2 0 67.85 103.99 12.16 o -4 2 0 3417.00 3832.47 133.40 o -3 2 0 10057.77 9879.83 328.73 o -2 2 0 7511.98 7655.30 255.10 o -1 2 0 3953.87 3967.01 134.34 o 0 2 0 2456.59 2459.47 60.95 o 1 2 0 10.48 20.11 3.42 o 2 2 0 1012.30 1008.02 24.56 o 3 2 0 77.55 81.67 8.33 o 4 2 0 1176.03 1137.31 45.48 o 5 2 0 1808.59 1750.99 66.71 o 6 2 0 1060.52 1080.41 46.17 o 7 2 0 605.90 547.79 29.84 o 8 2 0 455.25 396.29 27.01 o 9 2 0 38.05 58.08 21.64 o 10 2 0 107.26 101.88 25.24 o -10 3 0 44.88 29.36 16.31 o -9 3 0 134.94 162.76 19.70 o -8 3 0 882.77 944.14 46.08 o -7 3 0 402.76 424.94 27.06 o -6 3 0 4.67 24.35 10.23 o -5 3 0 935.83 937.59 40.08 o -4 3 0 1389.16 1393.97 54.05 o -3 3 0 314.77 285.71 16.31 o -2 3 0 3.12 3.49 5.29 o -1 3 0 722.67 773.51 49.78 o 0 3 0 1341.45 1369.33 35.88 o 1 3 0 7254.86 7220.66 142.18 o 2 3 0 1616.51 1583.79 60.10 o 3 3 0 60.84 70.24 8.06 o 4 3 0 451.49 451.81 16.04 o 5 3 0 488.33 525.76 18.46 o 6 3 0 1079.76 1086.54 44.92 o 7 3 0 77.56 81.50 9.24 o 8 3 0 774.35 728.36 38.24 o 9 3 0 318.08 232.23 23.78 o 10 3 0 42.91 64.53 22.32 o -10 4 0 29.73 38.72 19.86 o -9 4 0 26.45 14.32 13.91 o -8 4 0 245.80 275.78 23.14 o -7 4 0 1086.75 1198.56 52.96 o -6 4 0 289.55 316.54 22.85 o -5 4 0 140.04 163.24 14.83 o -4 4 0 2835.61 3314.83 117.98 o -3 4 0 2492.93 2399.89 86.25 o -2 4 0 25.38 15.14 6.72 o -1 4 0 42.59 37.60 5.37 o 0 4 0 2515.93 2471.85 62.45 o 1 4 0 1977.32 1917.10 51.68 o 2 4 0 5804.92 5726.00 113.95 o 3 4 0 1505.00 1440.45 31.78 o 4 4 0 162.73 130.07 8.30 o 5 4 0 849.10 853.32 39.35 o 6 4 0 420.69 453.47 17.73 o 7 4 0 21.64 22.89 12.34 o 8 4 0 126.15 119.37 17.72 o 10 4 0 35.41 42.52 17.67 o -10 5 0 19.09 25.55 16.40 o -9 5 0 3.97 6.08 11.68 o -8 5 0 649.52 536.54 31.07 o -7 5 0 640.94 647.55 34.42 o -6 5 0 11.24 8.50 9.95 o -5 5 0 19.72 10.25 9.43 o -4 5 0 1663.82 1640.21 63.00 o -3 5 0 616.52 627.26 21.37 o -2 5 0 1426.96 1488.24 40.83 o -1 5 0 3574.87 3431.01 85.84 o 0 5 0 393.40 362.53 32.22 o 1 5 0 2307.04 2413.71 50.55 o 2 5 0 2068.59 2046.81 43.50 o 3 5 0 453.11 431.17 12.53 o 4 5 0 177.27 169.28 9.66 o 5 5 0 359.86 402.76 16.52 o 6 5 0 87.91 101.70 9.45 o 7 5 0 218.56 224.32 20.39 o 8 5 0 3.95 -5.95 12.03 o 9 5 0 46.71 37.97 15.06 o 10 5 0 144.64 101.13 20.82 o -9 6 0 16.15 11.04 10.78 o -8 6 0 373.33 395.44 28.72 o -7 6 0 291.08 276.39 23.69 o -6 6 0 194.68 173.74 17.24 o -5 6 0 55.73 48.92 8.37 o -4 6 0 619.34 630.46 26.36 o -3 6 0 575.18 556.83 20.00 o -2 6 0 783.70 830.81 45.47 o -1 6 0 3808.46 4142.33 104.05 o 0 6 0 883.80 945.39 27.96 o 1 6 0 2369.68 2344.69 60.63 o 2 6 0 533.99 560.05 46.68 o 3 6 0 28.25 20.39 4.37 o 4 6 0 105.62 105.04 7.06 o 5 6 0 374.46 417.44 36.19 o 6 6 0 322.73 297.11 23.35 o 7 6 0 7.84 18.49 11.75 o 8 6 0 393.02 409.24 30.47 o 9 6 0 171.28 149.64 22.28 o -9 7 0 42.68 16.05 16.96 o -8 7 0 183.58 171.24 21.10 o -7 7 0 469.40 447.06 20.88 o -6 7 0 372.10 340.85 17.46 o -5 7 0 172.64 171.32 12.89 o -4 7 0 416.47 396.52 17.49 o -3 7 0 822.97 840.16 27.49 o -2 7 0 1359.19 1392.18 39.70 o -1 7 0 406.66 446.51 17.29 o 0 7 0 316.23 298.15 15.87 o 1 7 0 1292.92 1263.10 35.78 o 2 7 0 2.32 4.62 4.16 o 3 7 0 470.86 469.46 18.14 o 4 7 0 1333.50 1437.34 57.39 o 5 7 0 1.26 6.76 6.51 o 6 7 0 226.24 224.78 21.18 o 7 7 0 298.43 298.57 25.21 o 8 7 0 88.11 103.08 19.32 o 9 7 0 16.26 30.89 18.31 o -8 8 0 225.50 226.42 17.36 o -7 8 0 94.09 90.76 23.88 o -6 8 0 753.52 693.44 26.67 o -5 8 0 117.85 123.94 12.39 o -4 8 0 10.68 -0.34 6.54 o -3 8 0 19.18 19.20 7.38 o -2 8 0 484.95 475.71 26.08 o -1 8 0 55.61 58.85 7.81 o 0 8 0 182.22 138.07 32.00 o 1 8 0 11.03 27.49 10.64 o 2 8 0 581.85 632.57 32.20 o 3 8 0 476.04 490.39 19.46 o 4 8 0 9.41 -5.74 6.05 o 5 8 0 666.76 685.31 37.49 o 6 8 0 105.94 135.38 18.65 o 7 8 0 55.70 62.63 18.68 o 8 8 0 117.83 93.24 19.52 o 9 8 0 14.34 1.57 16.70 o -8 9 0 47.30 41.28 12.30 o -7 9 0 263.28 273.54 18.49 o -6 9 0 69.92 67.24 11.32 o -5 9 0 96.49 105.36 17.56 o -4 9 0 136.28 137.93 12.26 o -3 9 0 51.10 54.60 9.23 o -2 9 0 532.11 567.70 21.80 o -1 9 0 2.02 -2.46 9.22 o 0 9 0 976.87 1083.97 49.02 o 1 9 0 1099.71 1037.85 46.94 o 2 9 0 8.39 3.32 9.72 o 4 9 0 311.17 346.52 44.18 o 5 9 0 54.00 69.22 18.01 o 6 9 0 88.77 109.40 19.29 o 7 9 0 385.00 338.77 29.02 o 8 9 0 30.17 16.58 18.75 o -7 10 0 57.44 52.00 22.33 o -6 10 0 28.88 17.84 10.31 o -5 10 0 125.67 116.18 16.38 o -4 10 0 57.89 74.59 20.52 o -2 10 0 249.52 231.07 22.00 o -1 10 0 706.81 738.59 37.85 o 0 10 0 90.76 107.44 17.63 o 1 10 0 147.54 181.05 19.34 o 2 10 0 1202.20 1300.87 59.10 o 3 10 0 0.43 4.46 12.87 o 4 10 0 14.02 26.21 13.09 o 5 10 0 354.22 366.08 30.15 o 6 10 0 38.59 30.70 15.87 o 7 10 0 23.44 24.33 17.88 o -6 11 0 61.37 73.57 19.07 o -5 11 0 83.49 86.62 17.79 o -4 11 0 1.72 3.16 11.68 o -3 11 0 401.26 446.05 31.34 o -2 11 0 110.77 105.89 17.56 o -1 11 0 60.15 59.56 14.35 o 0 11 0 876.93 799.56 40.50 o 1 11 0 136.63 117.03 18.15 o 2 11 0 120.02 166.86 22.57 o 3 11 0 158.42 146.25 20.41 o 4 11 0 30.57 57.81 16.40 o 5 11 0 0.49 4.49 15.83 o 6 11 0 84.74 75.84 19.56 o -5 12 0 83.21 79.24 19.13 o -4 12 0 159.92 184.22 22.77 o -3 12 0 40.57 24.08 15.60 o -2 12 0 29.18 43.68 14.96 o -1 12 0 150.44 146.89 20.59 o 0 12 0 14.05 8.33 15.06 o 2 12 0 123.80 132.10 21.23 o 3 12 0 2.19 1.03 12.09 o 4 12 0 35.91 23.75 15.19 o 5 12 0 39.19 29.97 18.43 o -3 13 0 93.15 97.10 21.07 o -2 13 0 4.38 -10.48 11.85 o -1 13 0 23.49 25.10 17.72 o 0 13 0 34.40 38.63 16.13 o 1 13 0 65.86 84.27 19.57 o 2 13 0 33.16 36.40 19.40 o 3 13 0 48.05 24.57 19.18 o -3 -13 1 25.07 51.86 19.22 o -2 -13 1 2.67 2.17 14.33 o -1 -13 1 64.81 62.61 20.63 o 0 -13 1 14.64 27.54 18.42 o 1 -13 1 33.81 39.50 18.22 o 2 -13 1 40.07 64.41 17.49 o -5 -12 1 25.95 11.82 19.22 o -4 -12 1 19.56 27.81 15.17 o -3 -12 1 15.46 34.26 18.29 o -2 -12 1 124.27 163.99 26.42 o -1 -12 1 96.16 84.23 18.13 o 0 -12 1 80.68 95.36 18.20 o 1 -12 1 65.84 58.85 15.99 o 2 -12 1 93.33 101.29 19.82 o 3 -12 1 181.78 158.02 21.70 o 4 -12 1 42.56 60.17 17.45 o 5 -12 1 15.84 2.48 15.44 o -6 -11 1 53.57 53.36 19.25 o -5 -11 1 14.90 8.24 16.31 o -4 -11 1 138.32 144.93 19.75 o -3 -11 1 190.29 175.17 22.77 o -1 -11 1 11.52 19.57 13.39 o 0 -11 1 215.10 206.51 22.39 o 1 -11 1 156.52 169.80 19.61 o 2 -11 1 32.88 11.30 14.01 o 3 -11 1 163.47 168.29 20.39 o 4 -11 1 44.98 24.80 13.94 o 5 -11 1 85.95 87.16 19.15 o 6 -11 1 32.03 11.20 17.67 o -7 -10 1 74.23 92.99 21.21 o -6 -10 1 17.69 -7.79 13.57 o -5 -10 1 7.51 9.63 15.15 o -4 -10 1 297.36 311.37 17.37 o -3 -10 1 343.84 336.79 26.81 o -2 -10 1 186.46 189.52 20.25 o -1 -10 1 306.88 316.59 25.05 o 1 -10 1 41.04 47.90 15.22 o 2 -10 1 116.04 158.55 19.61 o 3 -10 1 189.91 187.74 19.68 o 4 -10 1 185.80 180.50 20.07 o 5 -10 1 60.27 75.41 16.95 o 6 -10 1 21.39 19.92 21.54 o 7 -10 1 189.50 176.58 18.78 o -8 -9 1 95.24 80.29 22.27 o -7 -9 1 30.25 49.65 18.66 o -6 -9 1 19.82 1.52 13.74 o -4 -9 1 35.39 19.77 8.24 o -3 -9 1 361.06 353.63 21.09 o -2 -9 1 1069.96 1097.77 49.81 o -1 -9 1 430.89 468.58 29.36 o 0 -9 1 492.60 515.47 30.16 o 1 -9 1 139.05 128.57 16.13 o 2 -9 1 233.12 201.66 18.74 o 3 -9 1 60.15 58.66 9.73 o 4 -9 1 243.11 223.93 14.69 o 5 -9 1 46.22 43.99 10.90 o 6 -9 1 41.82 39.60 10.08 o 7 -9 1 106.64 85.75 13.81 o 8 -9 1 53.56 79.54 13.71 o -8 -8 1 180.11 174.63 25.47 o -7 -8 1 413.11 369.20 28.92 o -6 -8 1 7.04 13.42 13.09 o -5 -8 1 324.25 324.97 16.81 o -4 -8 1 561.64 510.92 20.51 o -3 -8 1 57.67 48.12 12.03 o -2 -8 1 38.28 47.75 8.43 o -1 -8 1 664.60 629.79 31.63 o 1 -8 1 91.64 95.48 11.28 o 2 -8 1 89.88 99.59 9.54 o 3 -8 1 343.07 376.83 23.66 o 4 -8 1 917.22 940.33 31.40 o 5 -8 1 0.55 -3.94 6.78 o 6 -8 1 236.65 217.03 20.96 o 7 -8 1 231.63 210.48 16.09 o 8 -8 1 42.12 42.73 16.38 o -9 -7 1 259.66 245.89 28.31 o -8 -7 1 208.80 204.92 23.67 o -7 -7 1 5.07 0.18 13.98 o -6 -7 1 994.23 1017.64 48.08 o -5 -7 1 115.73 128.14 10.83 o -4 -7 1 37.99 43.62 7.74 o -3 -7 1 744.81 758.78 25.43 o -2 -7 1 50.76 38.74 11.21 o -1 -7 1 1012.65 1093.87 46.83 o 0 -7 1 887.33 899.86 27.36 o 1 -7 1 21.99 17.36 6.00 o 2 -7 1 403.19 407.38 16.85 o 3 -7 1 619.89 641.22 22.93 o 4 -7 1 200.40 188.73 12.84 o 5 -7 1 921.80 949.99 61.77 o 6 -7 1 327.08 374.05 26.24 o 7 -7 1 33.70 34.28 14.74 o 8 -7 1 311.73 321.49 26.05 o 9 -7 1 125.51 94.98 17.87 o -9 -6 1 0.83 -4.24 14.17 o -8 -6 1 58.43 47.37 15.63 o -7 -6 1 135.17 118.73 17.84 o -6 -6 1 23.22 24.30 7.87 o -5 -6 1 14.97 11.37 6.57 o -4 -6 1 321.33 340.76 20.20 o -3 -6 1 38.58 43.82 7.18 o -2 -6 1 115.21 98.35 5.77 o -1 -6 1 3416.22 3577.43 73.48 o 0 -6 1 1908.93 1964.18 52.71 o 1 -6 1 16.94 9.08 5.66 o 2 -6 1 464.08 493.55 18.04 o 3 -6 1 1603.25 1724.66 52.51 o 5 -6 1 3.31 -5.31 9.07 o 6 -6 1 908.71 961.50 45.57 o 7 -6 1 512.63 521.28 32.53 o 8 -6 1 225.99 209.50 22.96 o 9 -6 1 247.77 232.77 23.83 o -10 -5 1 8.10 39.40 17.58 o -9 -5 1 71.51 98.99 18.99 o -8 -5 1 0.34 9.06 13.05 o -7 -5 1 200.42 194.23 19.16 o -6 -5 1 247.32 275.67 14.51 o -5 -5 1 608.33 592.88 21.03 o -4 -5 1 1824.94 2009.12 53.87 o -3 -5 1 901.20 907.43 27.50 o -2 -5 1 512.27 426.14 11.96 o -1 -5 1 3632.42 3896.88 79.13 o 0 -5 1 2188.30 2150.25 47.52 o 1 -5 1 2730.70 2962.27 75.18 o 2 -5 1 2447.03 2533.77 91.97 o 3 -5 1 374.17 404.17 23.00 o 4 -5 1 1199.60 1118.65 46.49 o 5 -5 1 506.16 572.96 30.64 o 6 -5 1 281.17 295.04 23.75 o 7 -5 1 163.53 157.16 18.02 o 8 -5 1 229.32 199.77 20.09 o 9 -5 1 207.66 153.10 18.88 o 10 -5 1 14.09 29.18 15.65 o -10 -4 1 43.58 20.30 16.97 o -9 -4 1 34.76 31.32 13.73 o -8 -4 1 150.82 158.05 19.73 o -7 -4 1 303.62 324.23 28.88 o -6 -4 1 83.74 78.76 8.83 o -5 -4 1 641.67 654.73 30.64 o -4 -4 1 3184.47 3355.81 84.84 o -3 -4 1 2264.88 2231.94 57.89 o -2 -4 1 585.46 570.26 18.67 o -1 -4 1 659.25 689.34 20.09 o 0 -4 1 5111.07 5135.10 123.52 o 1 -4 1 399.80 458.80 22.50 o 2 -4 1 602.41 616.48 28.18 o 3 -4 1 316.37 299.01 18.63 o 4 -4 1 442.09 434.87 24.57 o 5 -4 1 1158.01 1183.11 49.36 o 6 -4 1 168.66 190.41 19.50 o 7 -4 1 230.84 202.62 20.64 o 8 -4 1 138.57 142.46 18.61 o 9 -4 1 240.29 231.31 25.24 o 10 -4 1 3.28 12.09 16.22 o -10 -3 1 97.66 82.77 14.29 o -9 -3 1 445.62 381.30 29.86 o -8 -3 1 312.82 289.51 23.50 o -7 -3 1 12.05 8.40 10.05 o -6 -3 1 335.32 322.25 14.74 o -5 -3 1 253.00 248.06 12.14 o -4 -3 1 1814.17 1879.02 49.79 o -3 -3 1 182.80 176.44 9.22 o -2 -3 1 1157.47 1151.31 31.59 o -1 -3 1 7327.80 6885.77 135.68 o 0 -3 1 2401.19 2438.71 55.16 o 1 -3 1 1341.45 1395.84 52.25 o 2 -3 1 128.16 117.41 10.71 o 3 -3 1 25.72 15.38 7.43 o 4 -3 1 28.77 20.63 8.57 o 5 -3 1 2413.93 2302.22 85.20 o 6 -3 1 195.57 184.47 17.17 o 7 -3 1 18.70 2.67 10.27 o 8 -3 1 1111.43 1144.53 51.97 o 9 -3 1 307.98 335.83 27.29 o 10 -3 1 6.84 23.07 16.76 o -10 -2 1 62.94 56.65 19.29 o -9 -2 1 245.13 281.51 27.45 o -8 -2 1 899.07 800.95 40.00 o -7 -2 1 277.47 254.68 19.66 o -6 -2 1 0.80 1.28 8.09 o -5 -2 1 372.60 355.92 21.36 o -4 -2 1 1951.30 1956.73 51.25 o -3 -2 1 27.14 34.17 5.08 o -2 -2 1 131.17 126.94 6.90 o -1 -2 1 551.99 543.59 16.42 o 0 -2 1 334.19 368.92 17.87 o 1 -2 1 14155.34 13850.62 456.60 o 2 -2 1 622.00 742.98 30.70 o 3 -2 1 65.25 89.47 10.13 o 4 -2 1 1770.80 1955.04 72.59 o 5 -2 1 4006.57 4499.22 156.81 o 6 -2 1 1.81 5.44 9.31 o 7 -2 1 140.56 165.15 18.17 o 8 -2 1 1153.40 1120.54 51.50 o 9 -2 1 246.69 262.24 25.71 o 10 -2 1 77.89 125.97 20.36 o -10 -1 1 47.90 33.71 20.39 o -9 -1 1 149.99 166.68 22.25 o -8 -1 1 580.76 607.40 35.87 o -7 -1 1 442.30 481.94 27.97 o -6 -1 1 284.88 254.89 18.22 o -5 -1 1 469.95 467.41 24.17 o -4 -1 1 2161.02 1895.07 69.13 o -3 -1 1 1164.75 1138.56 43.52 o -2 -1 1 2030.62 1999.32 70.26 o -1 -1 1 1035.19 1003.33 41.86 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