#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217622.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_2217622_Fobs loop_ _publ_author_name 'Tai, Xi-Shi' 'Yin, Jie' 'Hao, Ming-Yang' _publ_section_title ; Hexaaquazinc(II) bis[4-(2-hydroxybenzylideneamino)benzenesulfonate] ; _journal_coeditor_code PR2013 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m273 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.391 _cell_angle_gamma 90.000 _cell_length_a 6.3255 _cell_length_b 35.3120 _cell_length_c 6.9832 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pr2013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070506f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.95 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2 0 0 4473.23 4600.64 91.02 o 4 0 0 7.69 0.09 14.89 o 6 0 0 509.71 493.60 46.13 o 1 1 0 52.95 45.52 5.38 o 2 1 0 2090.56 2074.15 37.65 o 3 1 0 339.55 282.14 16.58 o 4 1 0 46.91 55.55 13.81 o 5 1 0 127.69 145.38 21.95 o 6 1 0 11.62 42.88 18.67 o 7 1 0 225.30 255.66 35.65 o 1 2 0 4404.18 4468.70 43.74 o 2 2 0 5347.29 5623.29 74.80 o 3 2 0 1.66 -3.24 7.08 o 4 2 0 257.06 270.83 21.29 o 5 2 0 43.60 60.91 20.31 o 6 2 0 215.52 222.28 29.49 o 7 2 0 9.59 22.87 23.52 o 1 3 0 3879.52 3906.82 39.41 o 2 3 0 2715.17 2734.30 45.07 o 3 3 0 139.52 83.98 12.87 o 4 3 0 1335.83 1331.12 39.87 o 5 3 0 130.95 175.40 24.60 o 6 3 0 35.07 56.05 19.39 o 7 3 0 191.73 215.16 32.95 o 0 4 0 4016.65 4037.76 66.33 o 1 4 0 819.26 866.10 12.13 o 2 4 0 7837.75 8085.43 104.00 o 3 4 0 1409.96 1445.90 54.97 o 4 4 0 1427.37 1479.26 42.22 o 5 4 0 14.82 0.32 13.25 o 6 4 0 396.58 417.82 52.36 o 7 4 0 6.65 -13.47 19.44 o 1 5 0 4850.33 5046.16 42.73 o 2 5 0 7423.45 7060.21 71.88 o 3 5 0 2797.64 2824.41 53.55 o 4 5 0 700.62 689.24 29.10 o 5 5 0 43.83 58.74 17.28 o 6 5 0 187.30 195.52 27.23 o 7 5 0 241.54 285.62 35.77 o 0 6 0 5285.33 5087.76 58.99 o 1 6 0 1608.72 1607.22 26.50 o 2 6 0 929.53 1075.05 28.48 o 3 6 0 464.54 586.24 47.63 o 4 6 0 3027.14 2741.84 63.49 o 5 6 0 537.94 561.47 31.06 o 6 6 0 832.18 876.34 41.86 o 7 6 0 15.95 28.24 20.99 o 1 7 0 15000.19 15372.53 112.30 o 2 7 0 4389.61 4621.70 52.19 o 3 7 0 3041.15 3252.91 46.69 o 4 7 0 34.01 106.79 16.52 o 5 7 0 8.64 29.85 16.71 o 6 7 0 140.02 156.33 25.71 o 7 7 0 438.47 498.50 43.50 o 0 8 0 3208.03 3086.92 40.02 o 1 8 0 369.76 335.81 7.29 o 2 8 0 673.34 631.38 13.87 o 3 8 0 2071.17 2377.07 33.43 o 4 8 0 1642.20 1603.53 44.59 o 5 8 0 450.22 459.19 28.68 o 6 8 0 14.25 24.05 19.92 o 7 8 0 91.56 132.45 21.24 o 1 9 0 5313.10 5329.27 54.22 o 2 9 0 637.93 717.05 14.99 o 3 9 0 6146.83 6586.50 65.47 o 4 9 0 11.24 45.51 10.20 o 5 9 0 980.59 922.83 38.79 o 6 9 0 285.72 286.25 24.79 o 7 9 0 379.44 377.60 28.30 o 0 10 0 7587.82 7611.87 86.94 o 1 10 0 585.51 623.40 14.68 o 2 10 0 796.73 826.15 16.42 o 3 10 0 2723.77 2870.38 38.04 o 4 10 0 1858.08 1756.14 37.27 o 5 10 0 271.65 281.19 21.76 o 6 10 0 506.08 497.00 25.96 o 7 10 0 342.12 388.04 30.40 o 1 11 0 3708.88 3862.19 42.76 o 2 11 0 0.15 9.65 4.53 o 3 11 0 2630.62 2463.54 34.86 o 4 11 0 479.25 464.39 19.85 o 5 11 0 1517.92 1383.08 37.18 o 6 11 0 157.73 175.73 20.80 o 7 11 0 250.16 337.33 29.11 o 0 12 0 4604.89 4629.71 76.74 o 1 12 0 1452.31 1454.58 18.22 o 2 12 0 22.06 56.24 7.37 o 3 12 0 563.47 595.92 28.55 o 4 12 0 510.97 495.58 17.50 o 5 12 0 161.47 223.08 20.21 o 6 12 0 296.68 312.89 25.75 o 7 12 0 119.72 145.62 22.09 o 1 13 0 266.01 250.43 12.50 o 2 13 0 4.14 -6.22 4.16 o 3 13 0 4389.70 4545.14 51.96 o 4 13 0 406.17 365.09 15.65 o 5 13 0 2535.50 2512.60 96.82 o 6 13 0 26.81 44.47 15.12 o 7 13 0 203.19 223.04 28.15 o 0 14 0 691.10 568.13 15.44 o 1 14 0 660.69 714.68 11.96 o 2 14 0 788.38 812.04 17.24 o 3 14 0 1028.14 979.14 21.66 o 4 14 0 50.42 49.89 9.87 o 5 14 0 5.72 75.40 17.53 o 6 14 0 222.79 229.13 23.26 o 7 14 0 1.85 -5.26 13.99 o 1 15 0 353.22 359.98 10.53 o 2 15 0 1.90 21.63 10.70 o 3 15 0 955.42 922.71 21.29 o 4 15 0 533.66 493.43 18.13 o 5 15 0 2680.42 2502.45 51.33 o 6 15 0 13.06 11.15 13.15 o 7 15 0 71.49 48.91 28.14 o 0 16 0 9556.53 9892.80 125.69 o 1 16 0 2578.23 2611.44 26.98 o 2 16 0 4227.78 4171.66 62.18 o 3 16 0 0.16 4.80 6.21 o 4 16 0 122.52 155.81 14.09 o 5 16 0 47.58 95.00 21.50 o 6 16 0 415.61 371.93 24.73 o 1 17 0 409.82 520.82 25.28 o 2 17 0 27.49 59.55 13.85 o 3 17 0 100.75 104.32 10.59 o 4 17 0 17.50 6.13 8.59 o 5 17 0 1440.28 1341.47 32.18 o 6 17 0 20.26 27.66 14.73 o 0 18 0 1785.62 1578.09 30.47 o 1 18 0 221.06 211.39 7.53 o 2 18 0 2739.35 2588.88 34.40 o 3 18 0 626.85 593.32 18.86 o 4 18 0 251.53 262.84 19.10 o 5 18 0 114.85 144.13 18.66 o 6 18 0 443.44 403.09 24.69 o 1 19 0 105.88 148.35 23.27 o 2 19 0 0.21 17.97 7.11 o 3 19 0 123.07 158.00 12.57 o 4 19 0 14.60 39.46 10.49 o 5 19 0 327.25 358.48 19.84 o 6 19 0 39.87 61.53 20.30 o 0 20 0 241.79 271.69 38.17 o 1 20 0 1317.36 1301.75 18.70 o 2 20 0 3151.73 3049.64 34.19 o 3 20 0 3037.83 3120.55 43.31 o 4 20 0 3475.38 3490.63 79.02 o 5 20 0 17.68 6.55 11.82 o 6 20 0 409.87 378.44 36.44 o 1 21 0 1487.79 1449.99 21.14 o 2 21 0 0.13 12.63 12.09 o 3 21 0 210.85 281.11 21.07 o 4 21 0 461.59 507.42 23.37 o 5 21 0 2.11 -4.14 12.23 o 6 21 0 4.45 4.15 18.61 o 0 22 0 502.42 474.02 17.08 o 1 22 0 629.54 630.71 24.93 o 2 22 0 971.10 922.13 23.37 o 3 22 0 1.58 10.61 9.60 o 4 22 0 806.63 739.02 27.89 o 5 22 0 103.53 62.42 16.70 o 6 22 0 309.90 337.26 35.81 o 1 23 0 1551.36 1517.67 26.12 o 2 23 0 169.43 221.65 12.66 o 3 23 0 401.98 415.75 20.76 o 4 23 0 66.19 79.13 14.94 o 5 23 0 23.17 -0.42 11.90 o 6 23 0 11.37 -9.75 17.39 o 0 24 0 42.47 37.69 18.76 o 1 24 0 69.78 151.71 20.48 o 2 24 0 1100.23 1037.37 25.42 o 3 24 0 7.02 1.12 11.62 o 4 24 0 594.07 612.61 26.26 o 5 24 0 25.16 28.56 14.03 o 6 24 0 223.85 181.66 29.84 o 1 25 0 1752.70 1756.92 49.29 o 2 25 0 217.63 221.15 13.08 o 3 25 0 323.67 281.54 20.05 o 4 25 0 0.05 12.68 11.95 o 5 25 0 47.93 48.38 15.52 o 6 25 0 148.66 103.29 25.36 o 0 26 0 143.22 135.88 28.05 o 1 26 0 1028.32 1108.40 28.88 o 2 26 0 731.78 723.54 32.56 o 3 26 0 43.34 65.89 13.70 o 4 26 0 416.40 434.58 23.74 o 5 26 0 86.63 60.42 16.64 o 1 27 0 238.19 339.26 18.35 o 2 27 0 1178.71 1065.40 39.87 o 3 27 0 237.42 272.96 52.54 o 4 27 0 1.37 -7.87 12.15 o 5 27 0 273.72 309.44 26.81 o 0 28 0 612.01 543.50 41.30 o 1 28 0 11.22 69.63 12.59 o 2 28 0 5.82 43.88 16.13 o 3 28 0 19.50 24.50 24.27 o 4 28 0 21.29 24.92 16.77 o 5 28 0 23.46 24.11 21.56 o 1 29 0 1094.40 988.25 33.61 o 2 29 0 398.54 353.66 30.35 o 3 29 0 983.03 949.28 40.23 o 4 29 0 12.25 8.02 18.50 o 5 29 0 296.05 300.23 32.90 o 0 30 0 1097.78 1035.08 56.86 o 1 30 0 111.59 139.63 26.63 o 2 30 0 177.65 207.09 25.11 o 3 30 0 13.54 22.54 25.94 o 4 30 0 62.38 35.36 19.28 o 5 30 0 0.02 13.26 17.67 o 1 31 0 98.17 112.75 21.19 o 2 31 0 14.32 13.22 14.63 o 3 31 0 315.18 358.43 32.61 o 4 31 0 0.00 -12.12 15.92 o 5 31 0 402.29 425.13 38.62 o 0 32 0 626.24 625.51 46.64 o 1 32 0 52.31 33.61 16.20 o 2 32 0 41.01 20.80 16.06 o 3 32 0 5.18 0.33 15.41 o 4 32 0 14.27 -8.38 17.40 o 1 33 0 269.29 233.32 30.63 o 2 33 0 2.59 -1.35 14.92 o 3 33 0 215.53 247.69 29.75 o 4 33 0 23.45 27.72 19.31 o 0 34 0 286.10 313.23 42.68 o 1 34 0 163.24 169.32 25.01 o 2 34 0 110.07 115.64 25.26 o 3 34 0 74.15 121.46 23.58 o 4 34 0 112.36 123.28 25.93 o 1 35 0 110.02 119.99 22.81 o 2 35 0 100.53 107.80 26.93 o 3 35 0 8.65 -8.52 15.69 o 4 35 0 0.10 13.93 22.12 o 0 36 0 33.57 -21.17 19.19 o 1 36 0 9.46 30.41 34.59 o 2 36 0 90.02 110.66 43.89 o 3 36 0 24.45 21.86 18.43 o 1 37 0 115.09 131.44 25.08 o 2 37 0 21.81 -12.50 24.65 o 3 37 0 2.72 -13.78 16.08 o 0 38 0 3.51 -15.06 17.99 o 1 38 0 0.00 14.49 17.78 o 2 38 0 63.41 63.27 21.54 o 3 38 0 0.73 -13.68 16.73 o 1 39 0 116.87 132.34 25.68 o 2 39 0 13.14 29.30 20.56 o 0 40 0 23.59 50.08 29.52 o 1 40 0 16.47 9.51 21.30 o 2 40 0 69.45 81.85 24.31 o 1 41 0 31.21 47.93 22.03 o 0 42 0 68.90 120.39 37.60 o -7 0 1 234.47 261.51 50.60 o -5 0 1 17.89 27.54 22.63 o -3 0 1 2512.60 2609.37 73.98 o -1 0 1 64382.48 71865.62 1044.71 o 1 0 1 69212.91 63505.61 939.07 o 3 0 1 3053.51 2971.37 78.63 o 5 0 1 41.59 44.32 23.41 o 7 0 1 266.62 278.37 51.20 o -7 1 1 3.64 9.62 19.69 o -6 1 1 287.53 385.13 35.30 o -5 1 1 4.03 11.39 14.44 o -4 1 1 3255.90 3175.86 66.30 o -3 1 1 35.36 115.02 28.01 o -2 1 1 13.51 37.73 8.44 o -1 1 1 21.89 54.81 9.98 o 0 1 1 29.72 49.47 2.26 o 1 1 1 357.12 298.08 15.32 o 2 1 1 385.90 361.36 15.11 o 3 1 1 323.00 398.24 51.33 o 4 1 1 2515.02 2510.30 56.99 o 5 1 1 2.46 -4.87 13.50 o 6 1 1 291.15 361.76 35.04 o 7 1 1 34.17 62.08 24.46 o -7 2 1 436.10 451.10 35.59 o -6 2 1 0.38 -4.01 15.51 o -5 2 1 20.18 20.48 14.74 o -4 2 1 466.66 526.40 33.69 o -3 2 1 3338.29 3380.61 77.08 o -2 2 1 83.06 132.30 12.74 o -1 2 1 1036.13 942.48 11.79 o 0 2 1 18.11 16.20 1.70 o 1 2 1 63.41 92.53 7.37 o 2 2 1 49.58 56.59 8.74 o 3 2 1 2535.62 2652.52 51.96 o 4 2 1 613.33 559.33 26.77 o 5 2 1 9.09 -2.49 12.71 o 6 2 1 1.08 6.39 16.72 o 7 2 1 488.20 475.85 43.73 o -7 3 1 84.86 133.48 36.53 o -6 3 1 345.18 409.80 42.68 o -5 3 1 126.92 140.27 22.21 o -4 3 1 1383.80 1338.76 41.42 o -3 3 1 2641.81 2816.28 54.67 o -2 3 1 1491.77 1402.83 37.81 o -1 3 1 3645.83 3931.54 35.70 o 0 3 1 1304.73 1181.12 12.88 o 1 3 1 4319.23 4503.58 80.29 o 2 3 1 98.31 129.51 10.91 o 3 3 1 2462.34 2805.27 64.74 o 4 3 1 2116.45 2030.85 50.69 o 5 3 1 96.62 116.38 20.47 o 6 3 1 269.06 384.10 34.80 o 7 3 1 131.97 156.02 42.98 o -7 4 1 293.79 272.60 35.60 o -6 4 1 208.38 282.82 32.22 o -5 4 1 519.47 473.84 29.11 o -4 4 1 1537.39 1521.73 45.16 o -3 4 1 8246.59 8748.27 204.53 o -2 4 1 2107.56 1974.25 24.24 o -1 4 1 106.94 134.87 5.51 o 0 4 1 50.73 61.67 4.45 o 1 4 1 1099.16 1022.28 16.67 o 2 4 1 1374.18 1431.81 54.28 o 3 4 1 7806.90 8602.71 115.45 o 4 4 1 1113.13 1329.59 40.27 o 5 4 1 353.85 322.18 25.40 o 6 4 1 196.57 272.89 31.47 o 7 4 1 353.18 426.44 41.39 o -7 5 1 87.96 110.72 49.26 o -6 5 1 251.47 316.45 33.17 o -5 5 1 116.04 146.10 22.36 o -4 5 1 375.82 349.00 22.35 o -3 5 1 1578.14 1478.46 37.95 o -2 5 1 991.85 931.15 15.74 o -1 5 1 897.04 884.42 11.66 o 0 5 1 22679.96 22822.90 166.31 o 1 5 1 806.03 706.25 13.56 o 2 5 1 252.60 269.22 14.69 o 3 5 1 1706.31 1814.53 50.37 o 4 5 1 235.33 264.15 23.27 o 5 5 1 278.30 331.58 32.78 o 6 5 1 380.16 439.39 37.50 o 7 5 1 54.12 86.02 26.54 o -7 6 1 371.73 388.61 40.40 o -6 6 1 283.23 342.91 34.25 o -5 6 1 2527.70 2371.07 62.56 o -4 6 1 19.17 18.43 11.53 o -3 6 1 261.58 180.49 12.60 o -2 6 1 1142.12 1257.40 18.99 o -1 6 1 1418.26 1426.66 15.89 o 0 6 1 0.03 5.36 3.67 o 1 6 1 497.16 545.80 10.39 o 2 6 1 598.58 720.35 20.99 o 3 6 1 76.88 45.01 11.22 o 4 6 1 6.63 19.05 11.71 o 5 6 1 2686.72 2614.99 65.29 o 6 6 1 282.69 326.11 34.60 o 7 6 1 351.87 370.00 39.80 o -7 7 1 40.19 40.24 24.03 o -6 7 1 180.57 172.49 26.81 o -5 7 1 280.22 320.62 19.32 o -4 7 1 185.73 220.20 15.56 o -3 7 1 941.68 896.37 22.78 o -2 7 1 2689.98 2821.67 38.14 o -1 7 1 36.96 35.72 4.13 o 0 7 1 15689.30 15711.39 117.88 o 1 7 1 11.53 20.84 6.44 o 2 7 1 5346.08 5438.27 60.60 o 3 7 1 657.21 657.32 24.39 o 4 7 1 5.45 14.09 11.66 o 5 7 1 337.15 342.79 26.52 o 6 7 1 231.39 230.94 30.20 o 7 7 1 46.68 56.43 24.67 o -7 8 1 46.34 77.14 29.60 o -6 8 1 1.10 35.76 13.70 o -5 8 1 663.63 632.62 25.42 o -4 8 1 141.99 143.74 14.37 o -3 8 1 1060.22 973.39 19.95 o -2 8 1 130.38 136.39 7.99 o -1 8 1 1200.63 1126.58 14.51 o 0 8 1 30.86 52.75 9.98 o 1 8 1 554.02 626.66 11.43 o 2 8 1 364.96 343.72 18.92 o 3 8 1 1063.58 937.68 23.52 o 4 8 1 67.63 57.23 25.08 o 5 8 1 686.14 693.90 34.56 o 6 8 1 16.48 58.66 19.45 o 7 8 1 81.90 89.06 26.30 o -7 9 1 72.76 43.16 23.67 o -6 9 1 788.50 729.74 29.64 o -5 9 1 184.02 192.56 18.44 o -4 9 1 89.36 115.51 13.65 o -3 9 1 26.54 44.37 7.06 o -2 9 1 4206.18 4170.37 42.74 o -1 9 1 1036.95 1048.03 14.26 o 0 9 1 18001.69 17733.89 236.25 o 1 9 1 1335.57 1292.58 17.43 o 2 9 1 1282.77 1410.28 22.07 o 3 9 1 8.23 11.08 6.83 o 4 9 1 338.28 324.30 31.54 o 5 9 1 218.60 201.95 32.61 o 6 9 1 853.23 810.57 40.52 o 7 9 1 27.44 15.06 20.39 o -7 10 1 200.47 164.71 29.74 o -6 10 1 267.86 274.93 23.51 o -5 10 1 1550.63 1364.85 36.44 o -4 10 1 71.50 82.52 12.46 o -3 10 1 2226.46 2379.64 33.36 o -2 10 1 3215.54 3309.71 36.94 o -1 10 1 236.87 222.67 13.45 o 0 10 1 337.47 315.47 18.59 o 1 10 1 283.73 228.22 16.69 o 2 10 1 3231.20 3320.78 43.31 o 3 10 1 1714.54 1915.46 30.55 o 4 10 1 26.19 34.69 13.29 o 5 10 1 1281.37 1204.18 43.96 o 6 10 1 243.68 294.34 32.63 o 7 10 1 255.49 279.89 27.82 o -7 11 1 94.53 133.16 54.51 o -6 11 1 403.41 370.85 24.09 o -5 11 1 308.12 319.22 19.79 o -4 11 1 1406.80 1264.95 31.70 o -3 11 1 745.80 723.13 17.85 o -2 11 1 1844.51 1773.84 25.22 o -1 11 1 5771.74 5725.00 45.91 o 0 11 1 2409.54 2439.14 32.30 o 1 11 1 4739.42 4722.53 101.64 o 2 11 1 2276.05 2190.30 29.25 o 3 11 1 605.34 598.66 16.96 o 4 11 1 959.00 932.36 27.77 o 5 11 1 222.71 280.54 22.73 o 6 11 1 448.99 427.40 26.30 o 7 11 1 72.43 57.05 18.84 o -7 12 1 138.86 161.02 30.61 o -6 12 1 8.28 27.65 14.39 o -5 12 1 361.80 329.41 20.06 o -4 12 1 21.26 51.85 9.33 o -3 12 1 13.04 5.11 6.04 o -2 12 1 65.17 178.44 21.85 o -1 12 1 645.71 503.42 18.78 o 0 12 1 9.06 13.73 5.83 o 1 12 1 243.77 174.99 7.46 o 2 12 1 21.61 71.32 13.49 o 3 12 1 8.03 20.69 6.68 o 4 12 1 4.03 41.37 9.38 o 5 12 1 537.28 536.40 24.75 o 6 12 1 69.66 76.46 17.10 o 7 12 1 99.52 128.17 22.01 o -7 13 1 13.48 18.52 20.57 o -6 13 1 451.98 443.53 24.65 o -5 13 1 28.36 18.81 12.11 o -4 13 1 2310.62 2279.10 37.16 o -3 13 1 13.39 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