#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/52/2235265.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_2235265_Fobs loop_ _publ_author_name 'Zhang, Mei' 'Sun, Fu-Yu' 'Zhao, Gui-Zhe' 'Liu, Ya-Qing' _publ_section_title ; Di-\m-aqua-bis{diaqua[\m-4-({4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)benzenesulfonato]sodium(I)} ; _journal_coeditor_code TK5096 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m847 _journal_page_last m848 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.348 _cell_angle_beta 93.363 _cell_angle_gamma 102.410 _cell_length_a 7.5628 _cell_length_b 8.6274 _cell_length_c 15.5324 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file tk5096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.05 _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 0 214.42 213.10 11.02 o 2 0 0 202.33 208.32 12.76 o 3 0 0 273.45 294.99 15.58 o 4 0 0 1010.16 1030.21 28.49 o 5 0 0 105.29 108.85 20.67 o 6 0 0 77.52 76.08 32.15 o 7 0 0 56.16 69.29 54.14 o 8 0 0 15.05 17.76 21.37 o -8 1 0 118.92 61.39 76.38 o -7 1 0 1673.65 1714.42 199.16 o -6 1 0 1.65 4.54 5.91 o -5 1 0 101.48 126.81 34.64 o -4 1 0 36.15 32.94 12.05 o -3 1 0 450.25 405.19 19.54 o -2 1 0 33.97 45.99 11.09 o -1 1 0 148.36 125.68 7.77 o 0 1 0 8046.10 6791.28 162.18 o 1 1 0 1810.33 1694.11 112.95 o 2 1 0 26.62 31.51 8.79 o 3 1 0 1532.71 1176.09 153.39 o 4 1 0 359.29 309.47 21.90 o 5 1 0 771.89 758.78 88.88 o 6 1 0 1374.57 1526.31 401.35 o 7 1 0 256.03 241.01 121.27 o 8 1 0 43.87 35.21 32.89 o -8 2 0 15.21 5.78 9.50 o -7 2 0 8.81 2.39 11.98 o -6 2 0 10.97 12.31 13.25 o -5 2 0 29.90 29.59 20.87 o -4 2 0 1621.23 1926.61 66.62 o -3 2 0 796.80 826.29 34.73 o -2 2 0 100.36 101.99 16.41 o -1 2 0 7057.84 5891.89 446.45 o 0 2 0 98.84 100.53 9.99 o 1 2 0 381.93 355.59 15.11 o 2 2 0 1004.73 963.46 83.87 o 3 2 0 4712.46 3106.37 720.07 o 4 2 0 50.66 37.64 36.57 o 5 2 0 1342.31 1469.37 171.63 o 6 2 0 840.73 861.72 143.72 o 7 2 0 0.65 1.57 20.03 o 8 2 0 0.10 2.83 12.91 o -8 3 0 0.04 3.28 12.82 o -7 3 0 125.31 126.69 84.32 o -6 3 0 114.23 135.05 58.81 o -5 3 0 20.05 25.76 17.53 o -4 3 0 2504.91 3088.70 307.80 o -3 3 0 80.53 101.61 22.84 o -2 3 0 838.74 615.35 108.33 o -1 3 0 3936.47 3540.29 217.75 o 0 3 0 987.39 910.56 47.09 o 1 3 0 5620.79 5669.70 324.78 o 2 3 0 371.86 412.32 43.46 o 3 3 0 94.54 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164.57 69.84 o -7 6 0 74.24 87.28 51.57 o -6 6 0 16.30 11.20 24.44 o -5 6 0 645.78 727.15 180.99 o -4 6 0 168.45 187.21 91.77 o -3 6 0 0.44 3.33 12.51 o -2 6 0 8.20 5.64 12.82 o -1 6 0 113.65 112.96 34.49 o 0 6 0 697.58 637.26 38.12 o 1 6 0 41.01 46.16 33.61 o 2 6 0 0.59 1.80 6.44 o 3 6 0 3.68 3.15 8.44 o 4 6 0 285.57 320.17 168.42 o 5 6 0 3.00 8.04 18.46 o -7 7 0 46.47 43.37 36.37 o -6 7 0 12.14 10.94 16.60 o -5 7 0 4.39 11.36 14.81 o -4 7 0 52.38 73.14 69.31 o -3 7 0 528.86 451.63 120.97 o -2 7 0 170.10 200.06 54.34 o -1 7 0 694.67 522.64 104.06 o 0 7 0 103.09 95.02 42.57 o 1 7 0 499.36 471.98 89.87 o 2 7 0 371.76 378.86 95.88 o 3 7 0 50.45 60.52 64.24 o 4 7 0 2.17 0.02 28.11 o -6 8 0 29.26 23.52 25.84 o -5 8 0 0.00 1.84 11.28 o -4 8 0 11.05 91.29 102.93 o -3 8 0 69.17 67.30 42.30 o -2 8 0 10.21 3.36 24.23 o -1 8 0 6.13 10.10 23.07 o 0 8 0 13.71 5.19 8.79 o 1 8 0 69.62 35.94 29.87 o 2 8 0 87.72 100.44 90.89 o 3 8 0 51.82 50.45 51.51 o -5 9 0 133.53 150.58 127.14 o -4 9 0 57.55 38.97 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68.60 35.21 o 2 -7 1 535.28 585.07 81.06 o 3 -7 1 84.07 108.14 73.69 o 4 -7 1 532.79 585.86 114.52 o 5 -7 1 41.05 46.94 41.94 o 6 -7 1 6.94 6.63 17.79 o 7 -7 1 85.90 88.98 69.65 o -5 -6 1 273.05 317.73 181.03 o -4 -6 1 89.12 89.64 63.93 o -3 -6 1 593.70 763.72 112.91 o -2 -6 1 380.79 368.74 61.58 o -1 -6 1 17.19 10.93 10.56 o 0 -6 1 245.42 236.73 42.97 o 1 -6 1 4.73 4.70 6.94 o 2 -6 1 113.23 121.88 76.26 o 3 -6 1 1106.33 1238.00 102.26 o 4 -6 1 24.72 27.34 24.34 o 5 -6 1 695.74 812.16 180.93 o 6 -6 1 0.16 -0.06 19.24 o 7 -6 1 3.95 7.96 16.46 o 8 -6 1 11.35 5.45 17.41 o -6 -5 1 1221.42 1146.95 176.58 o -5 -5 1 672.37 755.10 215.43 o -4 -5 1 9.15 17.99 16.67 o -3 -5 1 41.11 42.08 19.71 o -2 -5 1 276.43 300.12 67.62 o -1 -5 1 164.42 169.37 42.68 o 0 -5 1 117.40 145.80 42.83 o 1 -5 1 23.73 8.97 6.31 o 2 -5 1 6.24 6.58 11.99 o 3 -5 1 5340.54 6259.46 396.71 o 4 -5 1 242.23 261.94 64.51 o 5 -5 1 401.22 357.18 44.02 o 6 -5 1 447.76 501.22 107.91 o 7 -5 1 142.74 158.63 100.14 o 8 -5 1 44.55 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