#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181084 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216434.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_2216434_Fobs loop_ _publ_author_name 'Qian, Bao-hua' 'Ma, Wei-Xing' 'Lu, Lu-De' 'Yang, Xu-Jie' 'Wang, Xin' _publ_section_title ; Aquabis(o-phenylenediamine-\k^2^N,N')(o-phenylenediamine-\kN)zinc(II) bis(p-toluenesulfonate) trihydrate ; _journal_coeditor_code FJ2049 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2930 _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 107.846 _cell_angle_beta 94.850 _cell_angle_gamma 104.759 _cell_length_a 7.4980 _cell_length_b 14.0170 _cell_length_c 19.4550 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file fj2049Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060603b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.96 _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 1497.19 1311.92 33.10 o 2 0 0 1085.26 1182.68 39.98 o 3 0 0 213.94 165.77 22.10 o 4 0 0 5.35 -2.05 12.14 o 5 0 0 167.38 120.18 29.77 o 8 0 0 20.15 25.00 40.40 o -8 1 0 3.85 -9.96 29.71 o -7 1 0 580.58 812.89 66.49 o -6 1 0 36.71 12.01 12.15 o -5 1 0 1649.76 1644.47 66.10 o -3 1 0 906.68 912.60 37.81 o -1 1 0 305.39 279.46 8.79 o 0 1 0 567.95 452.41 9.74 o 1 1 0 6528.50 7606.24 142.23 o 2 1 0 2522.46 2745.00 73.02 o 3 1 0 384.81 267.71 25.85 o 4 1 0 689.93 807.22 47.65 o 5 1 0 5.88 -20.41 16.97 o 6 1 0 1891.91 1829.62 89.62 o -8 2 0 61.87 80.56 44.69 o -7 2 0 37.37 83.82 35.87 o -6 2 0 644.61 637.79 27.06 o -5 2 0 495.76 490.76 22.92 o -4 2 0 4901.19 5096.59 67.76 o -3 2 0 54.53 86.75 11.30 o -2 2 0 4219.81 4094.39 60.83 o -1 2 0 26029.35 28299.21 330.81 o 0 2 0 4.15 4.28 4.52 o 1 2 0 80.04 46.75 7.47 o 2 2 0 172.86 193.55 24.40 o 3 2 0 1053.92 1010.56 50.07 o 4 2 0 869.88 780.40 49.70 o 5 2 0 28.36 26.63 22.40 o 6 2 0 51.90 9.96 26.87 o 7 2 0 210.50 155.63 46.56 o -8 3 0 180.61 265.11 57.31 o -7 3 0 2.12 -15.58 19.45 o -6 3 0 2689.30 2683.34 106.59 o -5 3 0 4.95 -1.49 9.81 o -4 3 0 0.35 -0.84 8.59 o -3 3 0 203.19 159.13 12.68 o -2 3 0 6647.92 6628.24 90.35 o -1 3 0 476.06 434.48 15.43 o 0 3 0 74.96 57.66 9.41 o 1 3 0 239.17 344.03 11.73 o 2 3 0 539.44 546.42 20.60 o 3 3 0 2833.98 3143.67 95.36 o 4 3 0 1894.81 1828.23 80.99 o 5 3 0 1018.21 942.32 64.08 o 6 3 0 90.00 90.10 35.93 o 7 3 0 10.62 -33.64 25.43 o -8 4 0 24.40 22.47 34.48 o -7 4 0 3.25 -1.99 23.31 o -6 4 0 264.30 331.18 48.80 o -5 4 0 2970.10 2905.38 118.97 o -4 4 0 71.39 99.22 20.17 o -3 4 0 227.85 139.93 21.95 o -2 4 0 3134.65 3447.23 62.18 o -1 4 0 12.84 -0.25 8.67 o 0 4 0 2782.94 3266.75 56.03 o 1 4 0 432.06 504.12 15.45 o 2 4 0 166.63 158.44 12.23 o 3 4 0 121.42 159.72 24.76 o 4 4 0 138.27 164.52 56.92 o 5 4 0 1079.05 990.09 68.55 o 6 4 0 341.18 322.60 57.13 o 7 4 0 2.00 -1.57 31.71 o -8 5 0 78.52 83.82 38.59 o -7 5 0 403.89 380.88 55.32 o -6 5 0 1127.46 1156.77 70.12 o -5 5 0 140.19 146.21 31.71 o -4 5 0 1845.02 1930.07 50.01 o -3 5 0 582.34 525.41 20.63 o -2 5 0 49.48 52.01 11.26 o -1 5 0 2934.27 3515.36 114.02 o 0 5 0 1298.29 1333.42 35.02 o 1 5 0 7157.19 7290.47 84.69 o 2 5 0 877.01 899.62 24.14 o 3 5 0 958.96 906.14 36.90 o 4 5 0 273.03 288.61 45.78 o 5 5 0 1.05 30.80 29.11 o 6 5 0 29.98 32.49 33.34 o 7 5 0 172.16 133.34 50.25 o -8 6 0 12.53 -8.64 29.05 o -7 6 0 222.69 249.47 48.56 o -6 6 0 478.14 443.57 55.62 o -5 6 0 479.99 387.95 39.98 o -4 6 0 2182.17 2427.83 52.22 o -3 6 0 13.10 -1.16 15.19 o -2 6 0 305.39 229.71 16.69 o -1 6 0 1381.13 1335.34 36.52 o 0 6 0 164.24 120.00 16.34 o 1 6 0 18.93 15.11 10.88 o 2 6 0 301.45 332.06 16.88 o 3 6 0 496.37 481.43 45.48 o 4 6 0 820.08 760.05 60.82 o 5 6 0 1.11 -19.87 24.16 o 6 6 0 169.89 134.19 45.54 o -8 7 0 29.42 -5.68 30.26 o -7 7 0 159.52 138.42 41.13 o -6 7 0 1.64 -1.63 22.10 o -5 7 0 571.17 522.20 47.53 o -4 7 0 1743.41 1837.93 53.21 o -3 7 0 396.24 382.50 20.51 o -2 7 0 1897.38 1962.04 47.54 o -1 7 0 1071.82 816.23 30.68 o 0 7 0 2521.27 2631.41 85.64 o 1 7 0 616.25 621.43 29.64 o 2 7 0 627.49 584.66 50.89 o 3 7 0 785.67 665.72 55.68 o 4 7 0 20.40 0.12 24.76 o 5 7 0 6.52 -19.57 25.73 o 6 7 0 85.25 41.37 39.86 o -8 8 0 182.19 229.42 57.43 o -7 8 0 1.14 -8.94 26.75 o -6 8 0 228.10 276.23 47.53 o -5 8 0 1955.20 1683.83 83.89 o -4 8 0 1086.52 1051.33 61.30 o -3 8 0 312.22 296.57 21.51 o -2 8 0 131.16 108.66 19.21 o -1 8 0 0.69 -9.27 9.70 o 0 8 0 1944.88 1719.21 50.34 o 1 8 0 3.34 -4.50 11.86 o 2 8 0 512.03 460.33 30.21 o 3 8 0 129.76 116.19 35.99 o 4 8 0 4.95 -8.88 26.33 o 5 8 0 46.79 53.51 36.90 o 6 8 0 34.15 6.52 36.05 o -8 9 0 4.25 18.96 34.42 o -7 9 0 50.37 52.84 35.33 o -6 9 0 122.59 78.51 34.54 o -5 9 0 1265.81 1264.58 74.59 o -4 9 0 1267.79 1215.96 68.61 o -3 9 0 409.06 474.37 27.72 o -2 9 0 858.46 961.96 56.86 o -1 9 0 210.09 286.33 27.57 o 0 9 0 294.42 364.99 31.45 o 1 9 0 1.10 -10.23 12.77 o 2 9 0 544.37 596.66 35.76 o 3 9 0 58.04 18.36 27.66 o 4 9 0 85.53 13.29 32.19 o 5 9 0 4.39 3.14 30.32 o -8 10 0 12.08 -10.51 31.04 o -7 10 0 376.80 412.71 64.37 o -6 10 0 7.97 29.05 30.01 o -5 10 0 97.82 92.46 34.18 o -4 10 0 50.57 56.89 29.23 o -3 10 0 18.36 12.74 13.73 o -2 10 0 426.75 450.04 28.90 o -1 10 0 290.35 395.32 37.47 o 0 10 0 400.39 303.18 73.98 o 1 10 0 1047.09 1078.53 51.33 o 2 10 0 125.63 142.90 60.30 o 3 10 0 188.78 144.58 43.42 o 4 10 0 12.85 -34.00 27.90 o -7 11 0 10.06 -4.95 31.58 o -6 11 0 778.01 706.42 66.61 o -5 11 0 136.71 115.95 39.50 o -4 11 0 590.41 608.70 66.98 o -3 11 0 211.17 248.57 44.27 o -2 11 0 17.23 1.13 14.26 o -1 11 0 1189.63 1148.63 47.35 o 0 11 0 4.07 -8.31 16.80 o 1 11 0 30.25 18.57 19.11 o 2 11 0 136.28 160.16 44.81 o 3 11 0 9.09 25.24 31.58 o 4 11 0 263.52 356.66 70.77 o -7 12 0 73.72 66.61 45.54 o -6 12 0 12.09 28.38 34.78 o -5 12 0 289.64 255.15 51.76 o -4 12 0 224.99 200.98 45.23 o -3 12 0 416.89 440.55 59.61 o -2 12 0 186.90 198.79 28.76 o -1 12 0 202.13 198.28 31.98 o 0 12 0 648.30 637.71 42.86 o 1 12 0 497.55 609.07 73.20 o 2 12 0 312.73 325.08 60.63 o 3 12 0 4.76 -38.95 27.06 o -7 13 0 215.33 187.39 53.99 o -6 13 0 79.76 64.37 40.58 o -5 13 0 522.58 525.94 71.44 o -4 13 0 64.95 100.49 39.62 o -3 13 0 83.11 74.22 36.54 o -2 13 0 362.76 361.81 57.19 o -1 13 0 9.63 10.51 20.61 o 0 13 0 425.31 523.49 59.48 o 1 13 0 375.00 474.18 69.93 o 2 13 0 20.99 16.85 35.27 o -6 14 0 46.13 27.06 41.43 o -5 14 0 87.95 103.09 44.93 o -4 14 0 251.46 231.66 53.93 o -3 14 0 39.90 49.64 38.23 o -2 14 0 732.82 707.09 65.71 o -1 14 0 524.62 578.52 45.08 o 0 14 0 18.11 76.27 37.32 o 1 14 0 5.86 21.08 36.66 o -5 15 0 0.61 -35.57 34.30 o -4 15 0 0.10 -26.94 32.31 o -3 15 0 62.17 30.44 39.74 o -2 15 0 34.67 18.36 36.17 o -1 15 0 8.28 31.46 34.42 o 0 15 0 12.55 27.36 37.56 o 3 -16 1 36.07 -2.72 36.42 o 0 -15 1 13.95 16.55 35.81 o 1 -15 1 91.45 116.19 45.23 o 2 -15 1 15.04 -5.31 33.15 o 3 -15 1 17.63 26.51 37.56 o 4 -15 1 315.08 356.54 66.49 o 5 -15 1 24.60 10.57 40.40 o -1 -14 1 57.91 66.12 38.59 o 0 -14 1 0.66 -6.76 25.85 o 1 -14 1 11.13 -8.29 19.85 o 2 -14 1 7.65 -6.04 28.50 o 3 -14 1 73.95 57.49 36.54 o 4 -14 1 174.60 214.08 50.07 o 5 -14 1 25.38 -40.95 27.30 o 6 -14 1 102.17 25.42 38.05 o -2 -13 1 133.43 182.02 52.12 o -1 -13 1 8.76 4.11 28.81 o 0 -13 1 347.81 482.88 66.12 o 1 -13 1 437.25 519.44 40.53 o 2 -13 1 1038.71 1090.66 49.74 o 3 -13 1 245.17 208.16 45.05 o 4 -13 1 5.15 -11.23 26.94 o 5 -13 1 204.55 281.42 55.20 o 6 -13 1 56.82 66.73 41.55 o 7 -13 1 15.01 10.45 39.37 o -3 -12 1 70.97 64.02 39.56 o -2 -12 1 370.98 376.17 65.64 o -1 -12 1 301.83 149.35 43.06 o 0 -12 1 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