#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213627.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_2213627_Fobs loop_ _publ_author_name 'Wang, Xiu-Hang' 'Hu, Man-Cheng' 'Yang, Zhang-Qin' _publ_section_title ; catena-Poly[[aqua(1-methyl-1H-1,2,3,4-tetrazole-5-thiolato-\kS)sodium]-di-\m-aqua-\k^4^O:O] ; _journal_coeditor_code YA2046 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1527 _journal_page_last m1529 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.519 _cell_angle_beta 97.098 _cell_angle_gamma 96.589 _cell_length_a 6.4420 _cell_length_b 7.0072 _cell_length_c 9.7713 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file ya2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb1247 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.43 _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 0 158.87 168.98 3.07 o 2 0 0 4479.27 4045.24 70.64 o 3 0 0 70.72 69.72 1.38 o 4 0 0 0.11 0.66 0.11 o 5 0 0 4.87 4.12 0.24 o 6 0 0 64.31 64.34 1.47 o 7 0 0 4.82 4.41 0.29 o -7 1 0 8.12 9.64 0.46 o -6 1 0 22.77 23.15 0.71 o -5 1 0 0.61 0.44 0.11 o -4 1 0 2.49 2.49 0.17 o -3 1 0 86.49 81.62 1.60 o -2 1 0 409.54 449.53 5.52 o -1 1 0 3.03 4.96 0.24 o 0 1 0 929.22 994.02 17.52 o 1 1 0 374.39 384.28 6.78 o 2 1 0 227.43 245.90 4.41 o 3 1 0 616.48 613.70 10.86 o 4 1 0 66.02 63.37 1.35 o 5 1 0 19.63 18.41 0.58 o 6 1 0 12.08 10.12 0.43 o 7 1 0 7.72 7.29 0.39 o -7 2 0 19.39 18.40 0.66 o -6 2 0 2.15 1.74 0.20 o -5 2 0 16.55 16.46 0.35 o -4 2 0 1.36 0.92 0.29 o -3 2 0 1338.33 1354.60 29.01 o -2 2 0 176.38 181.37 2.27 o -1 2 0 1006.39 1057.88 10.62 o 3 2 0 21.46 22.45 0.60 o 4 2 0 66.47 71.07 1.53 o 5 2 0 277.21 283.72 5.31 o 6 2 0 14.01 13.94 0.56 o 7 2 0 42.45 40.36 1.14 o -7 3 0 22.13 23.22 0.79 o -6 3 0 21.25 22.15 0.72 o -5 3 0 6.57 6.51 0.34 o -4 3 0 82.31 82.35 1.17 o -3 3 0 4.36 3.16 0.15 o -2 3 0 34.38 34.08 0.46 o -1 3 0 8.29 14.37 0.33 o 0 3 0 603.17 586.23 7.33 o 2 3 0 80.60 75.86 1.56 o 3 3 0 64.12 63.33 1.38 o 4 3 0 54.09 52.21 1.22 o 5 3 0 20.59 20.56 0.67 o 6 3 0 0.49 0.51 0.17 o -7 4 0 1.00 0.64 0.19 o -6 4 0 99.94 100.86 2.22 o -5 4 0 61.00 60.88 1.45 o -4 4 0 514.15 519.57 7.69 o -3 4 0 581.35 602.22 7.48 o -2 4 0 2.86 2.95 0.14 o -1 4 0 316.68 339.20 5.45 o 0 4 0 87.32 71.36 1.03 o 1 4 0 20.31 24.39 0.68 o 2 4 0 515.80 485.39 8.77 o 3 4 0 17.54 18.12 0.62 o 4 4 0 357.49 345.52 6.44 o 5 4 0 15.43 14.70 0.60 o 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3.76 5.57 0.36 o 3 -7 1 37.53 33.63 1.02 o 4 -7 1 22.90 21.11 0.52 o -4 -6 1 0.26 0.35 0.21 o -3 -6 1 48.17 49.06 1.33 o -2 -6 1 84.10 81.97 1.89 o -1 -6 1 85.43 83.42 1.88 o 0 -6 1 159.07 148.18 3.00 o 1 -6 1 347.90 339.93 6.33 o 2 -6 1 24.37 20.97 0.69 o 3 -6 1 0.17 0.24 0.18 o 4 -6 1 56.55 53.10 0.92 o 5 -6 1 8.08 8.43 0.46 o -5 -5 1 81.85 86.67 2.07 o -4 -5 1 0.00 0.18 0.17 o -3 -5 1 52.81 48.06 1.23 o -2 -5 1 21.51 21.01 0.69 o -1 -5 1 59.89 53.58 1.27 o 0 -5 1 26.14 23.87 0.45 o 1 -5 1 14.65 14.53 0.50 o 2 -5 1 71.24 68.19 1.52 o 3 -5 1 23.22 19.84 0.43 o 4 -5 1 35.97 40.24 0.72 o 5 -5 1 4.71 4.17 0.29 o 6 -5 1 2.66 2.52 0.27 o -6 -4 1 36.74 38.94 1.16 o -5 -4 1 4.49 5.43 0.37 o -4 -4 1 11.93 11.79 0.49 o -3 -4 1 22.67 23.14 0.71 o -2 -4 1 761.60 705.66 12.60 o -1 -4 1 274.28 284.35 5.25 o 0 -4 1 12.45 10.80 0.39 o 1 -4 1 388.13 433.65 5.63 o 2 -4 1 743.26 770.38 9.51 o 3 -4 1 0.04 0.11 0.05 o 4 -4 1 0.05 0.04 0.10 o 5 -4 1 18.27 18.98 0.42 o 6 -4 1 48.26 51.25 1.31 o 7 -4 1 0.03 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787.11 7.94 o 2 -1 1 483.11 484.95 8.55 o 3 -1 1 49.39 52.98 1.08 o 4 -1 1 117.96 117.51 2.27 o 5 -1 1 0.16 0.09 0.09 o 6 -1 1 73.10 74.84 1.65 o 7 -1 1 11.82 13.70 0.56 o -7 0 1 15.52 11.76 0.48 o -6 0 1 4.82 6.56 0.36 o -5 0 1 125.60 124.79 2.49 o -4 0 1 893.33 883.67 15.59 o -3 0 1 54.03 51.41 1.08 o -2 0 1 7998.58 7207.85 318.43 o -1 0 1 428.63 444.43 5.53 o 1 0 1 318.35 316.16 5.66 o 2 0 1 938.97 857.88 15.03 o 3 0 1 0.52 2.70 0.15 o 4 0 1 153.44 154.95 2.92 o 5 0 1 2.33 2.90 0.20 o 6 0 1 36.23 33.42 0.87 o 7 0 1 3.20 3.42 0.26 o -7 1 1 7.71 7.23 0.40 o -6 1 1 150.92 149.26 2.98 o -5 1 1 113.30 109.67 2.21 o -4 1 1 897.72 952.21 11.64 o -3 1 1 1.45 0.72 0.13 o -2 1 1 1388.28 1392.32 13.96 o -1 1 1 299.42 315.07 3.94 o 0 1 1 1415.68 1446.31 17.98 o 1 1 1 3.52 4.14 0.14 o 2 1 1 27.10 27.75 0.61 o 3 1 1 437.17 434.83 7.74 o 4 1 1 14.06 14.21 0.44 o 5 1 1 210.06 203.07 3.83 o 6 1 1 43.02 43.57 1.09 o 7 1 1 5.85 5.10 0.33 o -7 2 1 2.00 2.21 0.25 o -6 2 1 20.11 19.61 0.65 o -5 2 1 58.80 59.09 1.34 o -4 2 1 16.78 16.08 0.31 o -3 2 1 341.27 348.91 3.56 o -2 2 1 0.17 0.14 0.05 o -1 2 1 5967.75 5778.32 72.60 o 0 2 1 421.56 458.32 5.74 o 2 2 1 104.71 106.25 2.03 o 3 2 1 377.09 350.83 6.32 o 4 2 1 0.22 0.08 0.09 o 5 2 1 0.65 1.11 0.17 o 6 2 1 2.83 2.64 0.26 o -7 3 1 36.31 34.83 1.03 o -6 3 1 8.10 7.59 0.39 o -5 3 1 99.86 97.27 2.06 o -4 3 1 47.43 47.15 0.73 o -3 3 1 217.53 219.06 2.28 o -2 3 1 82.30 83.97 0.93 o -1 3 1 358.50 419.38 5.28 o 0 3 1 274.03 263.67 3.38 o 1 3 1 171.24 162.31 3.05 o 2 3 1 613.28 578.40 10.31 o 3 3 1 337.91 311.77 5.71 o 4 3 1 2.85 2.95 0.25 o 5 3 1 79.46 79.56 1.79 o 6 3 1 6.70 7.35 0.43 o -7 4 1 5.67 4.76 0.37 o -6 4 1 2.40 2.21 0.25 o -5 4 1 81.45 82.10 1.85 o -4 4 1 302.00 311.48 3.99 o -3 4 1 0.74 1.06 0.14 o -2 4 1 170.23 161.87 3.12 o -1 4 1 10.34 8.07 0.23 o 0 4 1 426.64 453.26 5.75 o 1 4 1 78.52 81.81 1.20 o 2 4 1 59.83 62.86 1.00 o 3 4 1 83.15 84.58 1.83 o 4 4 1 43.87 44.31 1.17 o 5 4 1 18.97 19.15 0.72 o -6 5 1 0.27 0.25 0.14 o -5 5 1 54.19 56.67 1.43 o -4 5 1 0.78 1.01 0.18 o -3 5 1 4.78 5.20 0.32 o -2 5 1 18.28 19.45 0.63 o -1 5 1 346.29 343.12 6.33 o 0 5 1 239.25 231.77 3.08 o 1 5 1 40.67 38.74 0.69 o 2 5 1 366.40 346.53 4.55 o 3 5 1 69.07 70.95 1.71 o 4 5 1 45.47 42.89 0.94 o -5 6 1 24.58 23.53 0.84 o -4 6 1 179.27 188.11 3.81 o -3 6 1 59.51 56.93 1.42 o -2 6 1 41.99 42.48 1.12 o -1 6 1 81.67 79.99 1.80 o 0 6 1 39.46 37.42 1.02 o 1 6 1 58.64 56.97 1.41 o 2 6 1 21.56 22.22 0.73 o 3 6 1 73.55 79.22 1.33 o -4 7 1 28.49 30.71 1.01 o -3 7 1 29.39 32.12 1.01 o -2 7 1 10.42 8.53 0.45 o -1 7 1 81.96 79.59 1.86 o 0 7 1 93.48 95.20 2.14 o 1 7 1 2.71 2.88 0.29 o 2 7 1 43.23 47.13 1.32 o -1 -8 2 0.01 0.02 0.14 o 0 -8 2 12.45 12.89 0.60 o 1 -8 2 33.46 33.93 1.04 o 2 -8 2 18.02 16.09 0.67 o 3 -8 2 33.30 35.10 1.10 o -3 -7 2 27.50 26.95 0.96 o -2 -7 2 19.21 22.08 0.81 o -1 -7 2 3.41 2.55 0.27 o 0 -7 2 7.42 9.21 0.47 o 1 -7 2 4.01 4.10 0.30 o 2 -7 2 68.50 59.60 1.48 o 3 -7 2 7.59 6.96 0.28 o 4 -7 2 51.71 51.53 1.64 o -4 -6 2 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o 6 -1 2 78.21 82.17 1.78 o -7 0 2 0.98 0.71 0.11 o -6 0 2 600.28 589.48 10.66 o -5 0 2 67.32 65.43 1.45 o -4 0 2 1697.19 1622.66 28.42 o -3 0 2 667.79 645.67 8.07 o -2 0 2 47.41 46.14 0.74 o -1 0 2 304.09 322.81 4.06 o 1 0 2 9.18 8.40 0.15 o 2 0 2 4911.27 4481.12 125.21 o 3 0 2 5.75 7.34 0.25 o 4 0 2 347.07 335.42 6.04 o 5 0 2 0.06 0.15 0.09 o 6 0 2 19.62 18.03 0.58 o -7 1 2 15.25 16.45 0.63 o -6 1 2 31.46 30.50 0.86 o -5 1 2 68.96 71.00 1.55 o -4 1 2 0.49 0.00 0.07 o -3 1 2 500.34 506.47 5.12 o -2 1 2 3.27 3.02 0.10 o -1 1 2 5.80 5.37 0.13 o 0 1 2 293.68 335.41 4.21 o 1 1 2 641.42 628.96 7.83 o 2 1 2 98.66 105.03 1.51 o 3 1 2 14.10 18.11 0.47 o 4 1 2 8.57 9.64 0.35 o 5 1 2 51.36 50.81 1.17 o -7 2 2 20.38 23.05 0.78 o -6 2 2 105.77 100.09 2.15 o -5 2 2 47.85 46.78 1.13 o -4 2 2 52.42 51.90 0.80 o -3 2 2 225.30 221.70 2.30 o -2 2 2 149.31 159.10 2.07 o -1 2 2 1712.18 1788.96 22.11 o 0 2 2 17.66 22.47 0.39 o 1 2 2 2357.03 2167.39 26.89 o 2 2 2 33.04 27.51 0.65 o 3 2 2 6.67 8.03 0.31 o 4 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