#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212053.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_2212053_Fobs loop_ _publ_author_name 'Fan, Rong' 'Li, Dong-Dong' 'She, Jiang-Bo' 'Zhang, Guo-Fang' 'Ng, Seik Weng' _publ_section_title ; Sodium 3,5-dinitropyridin-4-olate dihydrate ; _journal_coeditor_code BT2232 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m321 _journal_page_last m322 _journal_volume 63 _journal_year 2007 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.876 _cell_angle_gamma 90.000 _cell_length_a 3.6392 _cell_length_b 14.4464 _cell_length_c 8.8594 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file bt2232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.57 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 371.52 375.11 2.92 o 2 0 0 819.49 804.15 5.65 o 3 0 0 3.01 1.47 0.35 o 4 0 0 4.72 3.23 0.85 o 1 1 0 3846.67 3927.29 32.38 o 2 1 0 352.05 340.04 2.02 o 3 1 0 5.09 5.22 0.78 o 4 1 0 1.13 1.07 0.45 o 0 2 0 530.58 549.46 4.41 o 1 2 0 269.25 245.06 1.36 o 2 2 0 4.07 6.87 0.24 o 3 2 0 2.82 1.69 0.25 o 4 2 0 9.92 13.08 2.43 o 1 3 0 143.44 130.36 0.88 o 2 3 0 72.59 81.17 0.88 o 3 3 0 71.98 71.56 1.17 o 4 3 0 0.71 0.76 0.57 o 0 4 0 346.01 416.49 4.73 o 1 4 0 764.77 751.47 3.58 o 2 4 0 4.52 4.32 0.21 o 3 4 0 19.26 19.21 0.62 o 4 4 0 7.97 7.19 0.76 o 1 5 0 1691.37 1657.83 7.42 o 2 5 0 159.09 164.91 1.29 o 3 5 0 116.13 124.21 1.42 o 4 5 0 17.32 17.00 1.04 o 0 6 0 245.07 190.85 2.37 o 1 6 0 56.17 46.69 0.57 o 2 6 0 78.49 85.78 0.89 o 3 6 0 13.67 11.18 0.45 o 4 6 0 9.44 7.36 0.92 o 1 7 0 1.19 1.29 0.12 o 2 7 0 0.14 0.03 0.11 o 3 7 0 54.45 53.58 1.06 o 4 7 0 12.02 11.95 1.42 o 0 8 0 305.58 265.29 3.13 o 1 8 0 131.50 131.21 1.22 o 2 8 0 3.61 3.37 0.34 o 3 8 0 1.02 1.24 0.26 o 4 8 0 21.18 24.17 1.80 o 1 9 0 0.01 0.20 0.11 o 2 9 0 192.06 186.42 1.73 o 3 9 0 11.43 12.82 0.59 o 4 9 0 0.37 0.37 0.66 o 0 10 0 806.34 837.09 7.83 o 1 10 0 35.32 37.47 0.80 o 2 10 0 0.42 0.13 0.15 o 3 10 0 5.09 5.54 0.45 o 1 11 0 377.48 354.83 3.06 o 2 11 0 0.00 0.42 0.20 o 3 11 0 2.82 3.65 0.48 o 0 12 0 1204.36 1149.21 10.54 o 1 12 0 7.33 6.69 0.49 o 2 12 0 112.35 116.65 1.91 o 3 12 0 0.35 0.66 0.29 o 1 13 0 356.89 354.61 3.27 o 2 13 0 11.52 9.94 0.57 o 3 13 0 0.32 0.27 0.30 o 0 14 0 2.69 2.39 0.77 o 1 14 0 82.71 81.71 1.44 o 2 14 0 1.42 0.74 0.33 o 3 14 0 9.07 5.20 0.61 o 1 15 0 20.27 20.77 0.99 o 2 15 0 0.58 0.85 0.36 o 0 16 0 109.03 101.47 2.55 o 1 16 0 0.22 0.38 0.22 o 2 16 0 0.20 0.54 0.36 o 1 17 0 30.75 33.40 1.95 o 0 18 0 8.64 11.05 1.24 o 1 18 0 1.79 1.67 0.32 o -4 0 1 1.74 1.48 0.44 o -3 0 1 0.39 0.04 0.23 o -2 0 1 227.45 188.74 1.81 o -1 0 1 1318.19 1339.13 17.60 o 0 0 1 29.71 18.57 0.47 o 1 0 1 10727.12 10284.97 96.98 o 2 0 1 2104.63 2208.11 14.01 o 3 0 1 299.16 295.45 3.75 o 4 0 1 29.66 27.16 1.77 o -4 1 1 8.12 10.56 0.60 o -3 1 1 0.13 0.29 0.18 o -2 1 1 149.07 143.56 1.32 o -1 1 1 77.94 67.16 0.59 o 0 1 1 454.63 487.16 3.14 o 1 1 1 2128.85 2175.33 9.55 o 2 1 1 231.78 242.78 1.95 o 3 1 1 83.12 78.34 1.06 o 4 1 1 50.86 48.17 1.65 o -4 2 1 1.40 2.60 0.36 o -3 2 1 0.77 0.46 0.18 o -2 2 1 233.43 235.18 1.51 o -1 2 1 438.15 467.19 2.57 o 0 2 1 33.06 37.04 0.35 o 1 2 1 292.91 275.58 1.83 o 2 2 1 295.68 311.99 1.93 o 3 2 1 73.40 78.43 1.07 o 4 2 1 2.62 1.61 0.61 o -4 3 1 1.94 2.79 0.37 o -3 3 1 3.40 4.22 0.35 o -2 3 1 14.29 10.17 0.28 o -1 3 1 406.62 375.53 2.09 o 0 3 1 1404.13 1438.57 6.96 o 1 3 1 2.71 0.77 0.09 o 2 3 1 17.08 26.62 0.46 o 3 3 1 39.14 45.74 1.08 o 4 3 1 3.83 3.15 0.59 o -4 4 1 0.33 0.34 0.24 o -3 4 1 34.03 27.52 0.73 o -2 4 1 2.27 5.49 0.22 o -1 4 1 1.47 1.33 0.11 o 0 4 1 120.60 124.00 1.00 o 1 4 1 208.61 187.02 1.20 o 2 4 1 12.76 13.06 0.34 o 3 4 1 5.78 6.50 0.38 o 4 4 1 1.08 0.87 0.53 o -4 5 1 0.12 0.06 0.22 o -3 5 1 33.48 32.05 0.80 o -2 5 1 34.75 41.03 0.57 o -1 5 1 3965.15 3822.25 27.05 o 0 5 1 1237.59 1228.80 6.14 o 1 5 1 35.39 34.33 0.45 o 2 5 1 106.03 87.43 0.90 o 3 5 1 91.50 87.44 1.17 o 4 5 1 0.61 0.21 0.74 o -4 6 1 7.23 6.96 0.63 o -3 6 1 41.22 49.57 1.58 o -2 6 1 579.93 610.47 3.57 o -1 6 1 16.35 17.67 0.31 o 0 6 1 1027.13 1002.15 7.14 o 1 6 1 102.86 114.82 0.92 o 2 6 1 121.63 115.50 1.08 o 3 6 1 0.38 0.99 0.20 o 4 6 1 0.47 0.38 0.38 o -4 7 1 0.57 0.28 0.34 o -3 7 1 37.80 36.52 1.24 o -2 7 1 11.54 11.65 0.34 o -1 7 1 807.26 924.80 4.46 o 0 7 1 303.99 316.08 2.02 o 1 7 1 1.59 2.49 0.15 o 2 7 1 8.71 6.57 0.28 o 3 7 1 15.36 15.22 0.52 o 4 7 1 0.41 0.31 0.63 o -4 8 1 0.82 1.61 0.42 o -3 8 1 1.57 1.27 0.30 o -2 8 1 77.45 72.02 0.96 o -1 8 1 21.61 29.72 0.54 o 0 8 1 70.95 67.34 0.72 o 1 8 1 9.52 13.06 0.37 o 2 8 1 12.78 12.88 0.43 o 3 8 1 2.17 2.13 0.37 o 4 8 1 0.08 0.91 0.72 o -4 9 1 0.42 0.52 0.34 o -3 9 1 0.29 0.61 0.24 o -2 9 1 12.59 12.49 0.44 o -1 9 1 34.71 38.87 0.64 o 0 9 1 361.93 352.98 3.51 o 1 9 1 1.89 2.44 0.33 o 2 9 1 11.52 14.28 0.46 o 3 9 1 0.21 -0.21 0.24 o 4 9 1 1.80 1.33 0.77 o -3 10 1 1.37 1.09 0.27 o -2 10 1 161.95 171.99 2.20 o -1 10 1 12.55 12.62 0.48 o 0 10 1 255.63 250.80 2.45 o 1 10 1 59.95 66.26 1.10 o 2 10 1 170.35 175.09 1.73 o 3 10 1 17.83 15.69 0.77 o -3 11 1 1.57 0.37 0.27 o -2 11 1 23.85 24.50 0.88 o -1 11 1 144.24 130.61 2.19 o 0 11 1 79.78 67.16 1.28 o 1 11 1 196.96 195.16 2.44 o 2 11 1 47.46 48.88 1.03 o 3 11 1 42.38 35.90 1.39 o -3 12 1 13.59 13.89 0.80 o -2 12 1 0.05 0.01 0.25 o -1 12 1 102.84 99.71 1.47 o 0 12 1 51.45 43.82 0.94 o 1 12 1 203.27 203.13 2.58 o 2 12 1 149.08 146.51 1.92 o 3 12 1 56.52 59.66 2.51 o -3 13 1 0.13 0.00 0.27 o -2 13 1 1.55 1.39 0.34 o -1 13 1 3.85 3.11 0.35 o 0 13 1 34.20 38.04 0.91 o 1 13 1 49.60 53.76 1.12 o 2 13 1 104.94 100.68 1.62 o 3 13 1 28.68 32.79 1.45 o -3 14 1 1.05 0.97 0.37 o -2 14 1 1.10 1.27 0.35 o -1 14 1 19.55 20.41 1.32 o 0 14 1 31.44 35.67 0.93 o 1 14 1 64.12 71.65 1.62 o 2 14 1 3.43 3.02 0.46 o 3 14 1 9.80 7.16 0.84 o -2 15 1 12.19 14.44 0.89 o -1 15 1 73.79 75.48 1.99 o 0 15 1 8.22 8.08 0.68 o 1 15 1 4.88 3.52 0.50 o 2 15 1 5.65 6.82 0.54 o -2 16 1 6.91 5.15 0.62 o -1 16 1 0.60 0.82 0.27 o 0 16 1 2.98 3.38 0.40 o 1 16 1 9.11 9.64 0.61 o 2 16 1 12.89 14.53 0.75 o -2 17 1 1.04 1.55 0.39 o -1 17 1 15.95 17.50 0.86 o 0 17 1 21.04 21.90 0.85 o 1 17 1 3.52 3.70 0.45 o -1 18 1 0.28 0.44 0.24 o 0 18 1 30.36 32.64 1.22 o 1 18 1 0.64 0.81 0.29 o -4 0 2 23.33 27.39 1.36 o -3 0 2 0.12 0.37 0.23 o -2 0 2 799.02 763.94 5.32 o -1 0 2 88.07 83.34 2.17 o 0 0 2 1129.89 1071.32 8.20 o 1 0 2 342.12 290.20 2.91 o 2 0 2 867.91 868.54 7.69 o 3 0 2 184.29 170.82 3.77 o 4 0 2 1.06 0.84 0.61 o -4 1 2 26.98 31.76 1.46 o -3 1 2 10.03 11.84 0.52 o -2 1 2 17.52 18.49 0.50 o -1 1 2 0.45 0.39 0.08 o 0 1 2 872.08 854.94 3.87 o 1 1 2 217.74 214.47 2.14 o 2 1 2 212.55 230.90 1.58 o 3 1 2 0.12 -0.14 0.17 o 4 1 2 22.24 16.38 1.07 o -4 2 2 2.96 2.22 0.34 o -3 2 2 43.45 45.37 0.94 o -2 2 2 124.55 113.15 1.28 o -1 2 2 158.88 160.48 1.15 o 0 2 2 735.47 749.32 3.79 o 1 2 2 130.06 121.18 0.93 o 2 2 2 13.00 14.90 0.35 o 3 2 2 4.05 4.41 0.37 o 4 2 2 0.10 0.07 0.35 o -4 3 2 0.91 0.25 0.23 o -3 3 2 51.72 58.38 1.09 o -2 3 2 26.10 29.17 0.52 o -1 3 2 505.99 484.68 2.44 o 0 3 2 31.47 37.96 0.39 o 1 3 2 13.56 15.30 0.28 o 2 3 2 121.62 125.81 1.47 o 3 3 2 2.83 5.76 0.39 o 4 3 2 0.70 0.92 0.62 o -4 4 2 0.00 -0.04 0.22 o -3 4 2 37.25 33.96 0.83 o -2 4 2 10.23 15.55 0.55 o -1 4 2 578.70 531.24 2.69 o 0 4 2 209.61 221.08 1.30 o 1 4 2 81.02 85.60 0.81 o 2 4 2 17.07 14.31 0.36 o 3 4 2 29.85 28.30 0.88 o 4 4 2 2.01 2.61 0.93 o -4 5 2 1.56 1.57 0.33 o -3 5 2 22.63 16.01 0.60 o -2 5 2 13.97 17.93 0.44 o -1 5 2 269.54 252.06 1.53 o 0 5 2 1475.01 1561.40 8.18 o 1 5 2 2002.06 1979.84 8.86 o 2 5 2 35.56 36.30 0.57 o 3 5 2 22.20 17.15 0.72 o 4 5 2 0.28 0.55 0.39 o -4 6 2 3.80 4.70 0.55 o -3 6 2 58.26 60.89 1.13 o -2 6 2 5.29 8.37 0.33 o -1 6 2 562.18 644.72 3.52 o 0 6 2 609.70 615.35 3.08 o 1 6 2 84.79 107.22 0.93 o 2 6 2 48.68 47.74 0.86 o 3 6 2 15.21 18.71 1.50 o 4 6 2 2.53 1.06 0.68 o -4 7 2 5.53 4.67 0.57 o -3 7 2 0.03 0.15 0.29 o -2 7 2 51.50 50.59 0.77 o -1 7 2 3.82 3.64 0.17 o 0 7 2 143.75 215.57 1.38 o 1 7 2 120.85 122.52 1.03 o 2 7 2 78.16 77.14 0.90 o 3 7 2 0.98 1.80 0.46 o 4 7 2 1.64 0.30 0.63 o -4 8 2 0.83 0.71 0.35 o -3 8 2 0.73 0.91 0.28 o -2 8 2 103.98 89.94 1.28 o -1 8 2 80.29 72.76 0.88 o 0 8 2 11.57 9.81 0.26 o 1 8 2 107.01 105.25 0.97 o 2 8 2 68.20 77.98 1.04 o 3 8 2 17.03 14.92 0.92 o 4 8 2 0.81 0.71 0.62 o -4 9 2 4.32 4.28 0.56 o -3 9 2 4.11 4.41 0.48 o 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2 7.58 9.28 1.02 o -2 15 2 11.38 9.38 0.73 o -1 15 2 46.80 48.71 1.15 o 0 15 2 55.75 55.97 1.59 o 1 15 2 0.45 0.82 0.25 o 2 15 2 0.69 1.27 0.46 o -2 16 2 3.51 3.32 0.54 o -1 16 2 2.73 4.16 0.53 o 0 16 2 11.08 12.57 0.88 o 1 16 2 0.29 0.44 0.25 o 2 16 2 4.78 5.68 0.61 o -1 17 2 1.71 3.01 0.44 o 0 17 2 0.08 0.01 0.22 o 1 17 2 44.40 44.45 1.21 o -1 18 2 14.04 15.93 0.80 o 0 18 2 5.33 5.28 0.53 o -4 0 3 34.02 29.72 1.32 o -3 0 3 83.95 93.78 1.99 o -2 0 3 1046.06 1009.91 8.87 o -1 0 3 154.48 173.24 1.53 o 0 0 3 1098.70 1129.74 8.94 o 1 0 3 49.91 41.15 1.66 o 2 0 3 4.67 3.91 0.56 o 3 0 3 0.56 1.91 0.66 o 4 0 3 51.33 46.38 2.38 o -4 1 3 0.41 0.53 0.24 o -3 1 3 54.78 56.26 1.13 o -2 1 3 533.81 520.18 3.69 o -1 1 3 59.67 51.22 0.58 o 0 1 3 673.20 688.57 4.15 o 1 1 3 33.08 26.62 0.53 o 2 1 3 93.44 97.54 1.52 o 3 1 3 65.27 66.52 1.19 o 4 1 3 5.24 5.26 0.73 o -4 2 3 19.42 23.38 0.82 o -3 2 3 18.29 16.25 0.82 o -2 2 3 12.87 12.26 0.44 o -1 2 3 660.54 681.35 3.31 o 0 2 3 1419.22 1367.02 7.66 o 1 2 3 360.56 351.49 2.18 o 2 2 3 100.76 99.90 1.29 o 3 2 3 9.31 6.60 0.46 o 4 2 3 10.82 12.08 0.98 o -4 3 3 7.34 9.16 0.62 o -3 3 3 83.68 81.42 1.32 o -2 3 3 44.15 46.07 0.67 o -1 3 3 23.48 17.58 0.41 o 0 3 3 120.41 128.55 0.92 o 1 3 3 796.59 828.81 4.39 o 2 3 3 61.47 56.24 0.95 o 3 3 3 0.08 0.11 0.20 o 4 3 3 0.52 1.42 0.48 o -4 4 3 0.01 -0.06 0.22 o -3 4 3 8.74 9.51 0.50 o -2 4 3 18.44 21.91 0.48 o -1 4 3 287.60 289.86 1.71 o 0 4 3 7.59 9.54 0.24 o 1 4 3 0.95 2.97 0.19 o 2 4 3 0.95 1.37 0.23 o 3 4 3 1.30 2.36 0.31 o 4 4 3 0.31 0.42 0.40 o -4 5 3 0.26 0.08 0.24 o -3 5 3 110.45 109.31 1.58 o -2 5 3 1.51 0.79 0.15 o -1 5 3 10.29 13.40 0.35 o 0 5 3 2.65 4.03 0.18 o 1 5 3 670.27 709.10 3.62 o 2 5 3 83.47 73.91 1.12 o 3 5 3 2.82 1.89 0.37 o 4 5 3 9.14 6.48 0.78 o -4 6 3 4.32 6.10 0.62 o -3 6 3 21.70 26.87 0.81 o -2 6 3 3.07 2.99 0.24 o -1 6 3 660.86 669.26 3.44 o 0 6 3 966.22 1029.31 5.61 o 1 6 3 259.34 282.09 1.81 o 2 6 3 0.85 0.79 0.20 o 3 6 3 3.22 1.33 0.27 o 4 6 3 0.71 0.03 0.44 o -4 7 3 6.86 7.92 0.70 o -3 7 3 14.57 16.08 0.78 o -2 7 3 113.42 118.59 1.27 o -1 7 3 31.26 34.19 0.50 o 0 7 3 122.40 156.95 1.19 o 1 7 3 241.14 220.32 1.58 o 2 7 3 2.78 3.88 0.35 o 3 7 3 0.06 0.30 0.27 o -4 8 3 1.79 3.04 0.50 o -3 8 3 15.78 20.71 0.89 o -2 8 3 75.89 79.99 1.22 o -1 8 3 2.93 3.99 0.24 o 0 8 3 1.88 2.27 0.17 o 1 8 3 58.94 52.16 0.69 o 2 8 3 60.45 61.21 1.26 o 3 8 3 6.35 8.04 0.73 o -4 9 3 15.27 14.07 0.90 o -3 9 3 1.82 2.19 0.46 o -2 9 3 12.58 11.91 0.54 o -1 9 3 0.21 0.43 0.13 o 0 9 3 28.35 26.17 0.72 o 1 9 3 4.26 6.03 0.32 o 2 9 3 22.65 23.15 0.87 o 3 9 3 0.12 0.23 0.33 o -3 10 3 6.71 9.67 0.92 o -2 10 3 52.07 53.32 1.31 o -1 10 3 2.30 2.53 0.28 o 0 10 3 548.86 510.07 3.87 o 1 10 3 3.15 2.61 0.29 o 2 10 3 21.45 21.74 0.69 o 3 10 3 0.42 0.37 0.37 o -3 11 3 20.56 21.23 1.20 o -2 11 3 103.82 97.80 1.79 o -1 11 3 28.48 40.10 0.88 o 0 11 3 69.94 68.94 1.17 o 1 11 3 17.79 18.26 0.62 o 2 11 3 4.98 4.70 0.48 o 3 11 3 25.61 27.10 1.93 o -3 12 3 17.62 17.59 2.05 o -2 12 3 41.45 40.90 1.21 o 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