#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:00:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180814 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014518.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_2014518_Fobs loop_ _publ_author_name 'Harvey, Miguel Angel' 'Baggio, Sergio' 'Baggio, Ricardo' _publ_section_title ; Diaqua(sulfato-\kO)[2,4,6-tris(2-pyridyl)-1,3,5-triazine-\k^3^N^1^,N^2^,N^6^]zinc(II) dihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m498 _journal_page_last m500 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.270 _cell_angle_beta 75.380 _cell_angle_gamma 75.820 _cell_length_a 7.7120 _cell_length_b 11.7710 _cell_length_c 12.5230 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7793 _cod_data_source_file ob1195Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zn in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.54 _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 6663.65 5964.82 59.17 o 2 0 0 5113.25 4607.42 85.93 o 3 0 0 167.80 153.13 16.75 o 4 0 0 15.90 45.40 17.05 o 5 0 0 653.13 658.03 28.74 o 6 0 0 591.26 556.04 32.51 o 7 0 0 60.83 160.47 70.77 o 8 0 0 326.08 353.35 35.58 o 9 0 0 47.21 48.86 112.79 o -9 1 0 7.40 -3.47 89.70 o -8 1 0 4.57 -32.31 87.02 o -7 1 0 157.00 98.22 83.95 o -6 1 0 461.44 321.83 101.69 o -5 1 0 1472.02 1429.55 33.10 o -4 1 0 388.10 405.09 18.63 o -3 1 0 2276.92 2200.88 42.72 o -2 1 0 429.74 392.10 14.57 o -1 1 0 4141.84 3717.55 37.86 o 0 1 0 924.44 862.91 10.80 o 1 1 0 2102.68 2099.88 147.78 o 2 1 0 2349.28 1960.62 30.83 o 3 1 0 7.60 -32.41 55.51 o 4 1 0 410.67 391.71 24.28 o 5 1 0 248.50 182.57 77.01 o 6 1 0 381.77 383.68 32.31 o 7 1 0 7.59 74.83 77.31 o 8 1 0 35.11 89.20 97.23 o 9 1 0 3.49 13.48 89.50 o -8 2 0 130.76 145.40 28.94 o -7 2 0 366.24 317.57 92.77 o -6 2 0 26.43 -37.07 79.59 o -5 2 0 387.11 343.34 67.70 o -4 2 0 255.87 215.78 43.51 o -3 2 0 1916.53 1821.26 34.69 o -2 2 0 535.70 493.90 14.77 o -1 2 0 914.65 941.51 13.78 o 0 2 0 8067.55 7700.14 64.92 o 1 2 0 2476.46 2716.08 42.12 o 2 2 0 216.63 121.12 66.80 o 3 2 0 2084.71 1729.78 33.20 o 4 2 0 66.48 131.63 55.11 o 5 2 0 645.51 454.65 95.35 o 6 2 0 632.37 627.60 34.99 o 7 2 0 52.30 79.29 106.95 o 8 2 0 426.54 383.18 110.02 o 9 2 0 130.29 273.46 102.09 o -8 3 0 9.37 -15.46 79.39 o -7 3 0 25.89 44.21 69.38 o -6 3 0 4.20 7.33 59.77 o -5 3 0 903.04 901.76 28.55 o -4 3 0 281.40 246.30 55.31 o -3 3 0 1199.06 1177.10 26.86 o -2 3 0 2020.02 1912.05 34.99 o -1 3 0 368.51 371.69 9.22 o 0 3 0 2330.37 2295.14 31.82 o 1 3 0 446.11 489.83 12.59 o 2 3 0 1556.71 1609.55 35.38 o 3 3 0 387.42 330.16 23.29 o 4 3 0 563.92 412.32 72.75 o 5 3 0 1484.98 1335.59 40.04 o 6 3 0 947.48 850.32 40.84 o 7 3 0 29.13 106.45 116.86 o 8 3 0 1.00 -94.66 107.05 o 9 3 0 51.12 -45.69 136.88 o -8 4 0 57.10 -54.61 88.11 o -7 4 0 262.27 280.30 28.94 o -6 4 0 141.51 196.94 22.80 o -5 4 0 41.43 59.07 54.51 o -4 4 0 167.19 187.03 53.92 o -3 4 0 2548.80 2363.82 47.58 o -2 4 0 745.98 720.18 17.64 o -1 4 0 9.62 -9.81 33.50 o 0 4 0 99.22 77.31 21.21 o 1 4 0 13251.01 14056.47 134.90 o 2 4 0 459.79 515.70 22.80 o 3 4 0 129.82 168.10 23.49 o 4 4 0 234.41 157.20 80.78 o 5 4 0 159.27 198.43 85.14 o 6 4 0 1653.49 1453.24 47.97 o 7 4 0 56.83 150.66 97.33 o 8 4 0 201.27 174.15 124.39 o 9 4 0 25.26 148.67 117.06 o -8 5 0 2.16 60.46 81.08 o -7 5 0 24.05 -18.24 78.50 o -6 5 0 67.43 45.20 71.26 o -5 5 0 236.24 263.05 23.29 o -4 5 0 881.49 928.82 27.16 o -3 5 0 37.10 -28.45 51.74 o -2 5 0 911.06 916.13 21.41 o -1 5 0 16.88 -8.23 25.47 o 0 5 0 187.00 187.23 13.08 o 1 5 0 2406.98 2558.79 38.85 o 2 5 0 1336.53 1591.81 40.64 o 3 5 0 1403.74 1372.66 34.00 o 4 5 0 66.34 122.51 86.13 o 5 5 0 507.73 343.54 101.00 o 6 5 0 438.94 405.09 118.34 o 7 5 0 372.58 395.57 41.43 o 8 5 0 14.01 36.97 109.13 o 9 5 0 0.16 -119.14 123.80 o -7 6 0 82.33 112.79 66.11 o -6 6 0 113.37 121.91 39.75 o -5 6 0 247.02 261.96 23.59 o -4 6 0 110.83 70.47 65.32 o -3 6 0 114.60 92.87 56.30 o -2 6 0 2413.31 2288.69 44.40 o -1 6 0 579.55 563.67 14.27 o 0 6 0 497.97 486.66 19.33 o 1 6 0 4155.57 4268.04 60.26 o 2 6 0 5949.86 6345.72 157.79 o 3 6 0 9.97 -21.90 67.30 o 4 6 0 480.51 495.98 31.42 o 5 6 0 3.97 89.70 82.56 o 6 6 0 705.07 780.04 43.51 o 7 6 0 355.87 216.37 139.75 o 8 6 0 31.97 -108.04 125.18 o 9 6 0 104.07 67.70 139.95 o -7 7 0 87.66 133.11 56.40 o -6 7 0 2.39 -59.87 69.28 o -5 7 0 11.17 -29.93 78.80 o -4 7 0 125.42 70.17 64.23 o -3 7 0 119.13 99.41 64.33 o -2 7 0 623.37 635.43 24.38 o -1 7 0 2603.63 2538.66 35.78 o 0 7 0 47.26 33.40 35.68 o 1 7 0 1291.56 1310.81 20.52 o 2 7 0 13.33 -42.03 65.71 o 3 7 0 604.37 644.95 29.64 o 4 7 0 2164.08 2200.18 48.77 o 5 7 0 3.72 -14.87 77.81 o 6 7 0 360.15 398.15 41.13 o 7 7 0 514.02 259.49 148.87 o 8 7 0 67.56 129.15 107.64 o 9 7 0 29.39 -122.41 139.16 o -6 8 0 91.31 117.06 81.97 o -5 8 0 72.29 60.66 56.89 o -4 8 0 0.81 113.59 58.88 o -3 8 0 8.49 19.72 53.62 o -2 8 0 825.31 768.55 29.73 o -1 8 0 2168.22 2093.73 48.96 o 0 8 0 551.32 563.38 16.26 o 1 8 0 294.40 268.51 35.48 o 2 8 0 643.68 685.39 27.26 o 3 8 0 4.90 17.05 60.46 o 4 8 0 288.84 295.96 33.90 o 5 8 0 132.49 198.83 90.79 o 6 8 0 197.66 231.63 84.84 o 7 8 0 215.23 265.73 39.25 o 8 8 0 178.31 169.98 117.55 o 9 8 0 162.05 254.83 96.34 o -6 9 0 14.65 101.69 46.68 o -5 9 0 13.49 40.84 65.61 o -4 9 0 302.42 309.34 27.36 o -3 9 0 920.14 896.80 31.92 o -2 9 0 28.02 50.95 56.69 o -1 9 0 248.12 124.39 78.60 o 0 9 0 115.35 67.30 33.20 o 1 9 0 227.78 244.82 16.26 o 2 9 0 10.52 -34.59 69.58 o 3 9 0 40.78 24.09 78.10 o 4 9 0 1511.46 1597.46 45.99 o 5 9 0 185.70 291.70 103.68 o 6 9 0 91.36 33.70 111.01 o 7 9 0 390.65 412.62 113.19 o 8 9 0 2.83 93.07 110.22 o -5 10 0 26.78 23.79 71.07 o -4 10 0 11.58 -90.99 99.02 o -3 10 0 150.95 66.61 77.91 o -2 10 0 0.71 -66.01 67.20 o -1 10 0 894.96 905.43 42.82 o 0 10 0 182.80 181.78 73.15 o 1 10 0 463.71 338.18 42.52 o 2 10 0 641.09 692.82 31.42 o 3 10 0 46.98 93.86 70.87 o 4 10 0 71.01 22.50 88.81 o 5 10 0 44.99 46.19 70.87 o 6 10 0 107.58 42.62 101.50 o 7 10 0 95.44 130.83 51.54 o 8 10 0 141.09 250.47 119.53 o -4 11 0 236.42 186.24 82.96 o -3 11 0 158.68 93.27 95.35 o -2 11 0 295.41 199.03 93.37 o -1 11 0 118.72 103.38 46.58 o 0 11 0 316.64 242.54 47.48 o 1 11 0 31.50 21.81 54.71 o 2 11 0 30.41 -59.17 84.35 o 3 11 0 244.22 147.68 83.36 o 4 11 0 1668.18 1742.76 48.27 o 5 11 0 635.37 568.83 130.73 o 6 11 0 40.30 77.41 111.51 o 7 11 0 134.95 151.65 127.86 o -3 12 0 27.18 -77.51 94.76 o -2 12 0 24.69 99.02 81.08 o -1 12 0 461.74 454.25 50.45 o 0 12 0 812.45 815.53 24.58 o 1 12 0 177.55 196.55 39.55 o 2 12 0 640.84 668.94 34.59 o 3 12 0 582.60 482.40 82.46 o 4 12 0 19.55 17.25 90.79 o 5 12 0 63.11 133.41 93.66 o 6 12 0 19.11 84.74 110.12 o 7 12 0 36.34 139.56 126.87 o -2 13 0 16.30 -12.29 81.57 o -1 13 0 47.76 30.63 59.87 o 0 13 0 145.90 98.22 52.83 o 1 13 0 0.93 27.95 52.23 o 2 13 0 60.52 81.87 77.41 o 3 13 0 5.82 61.65 42.92 o 4 13 0 59.29 28.84 82.07 o 5 13 0 433.15 462.97 39.84 o 6 13 0 140.20 222.71 91.88 o -1 14 0 40.95 112.20 51.14 o 0 14 0 301.78 302.11 29.64 o 1 14 0 189.94 170.18 36.18 o 2 14 0 269.32 290.21 32.01 o 3 14 0 179.30 74.24 117.25 o 4 14 0 17.47 -31.72 109.03 o 5 14 0 23.82 25.18 86.43 o 2 15 0 91.42 138.37 98.03 o -5 -14 1 37.37 129.05 62.84 o -4 -14 1 22.54 37.37 85.54 o -3 -14 1 84.84 133.51 77.11 o -2 -14 1 40.88 -16.35 103.97 o -1 -14 1 54.99 52.63 49.16 o 0 -14 1 16.27 44.40 61.75 o 1 -14 1 65.71 66.90 112.20 o -6 -13 1 24.41 -106.65 121.12 o -5 -13 1 136.13 183.56 120.03 o -4 -13 1 13.89 -0.40 86.63 o -3 -13 1 229.79 245.61 34.00 o -2 -13 1 383.21 377.14 83.56 o -1 -13 1 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100.50 o -1 -10 1 298.73 283.27 18.24 o 0 -10 1 706.31 697.38 21.61 o 1 -10 1 133.21 124.69 34.39 o 2 -10 1 115.86 164.04 60.76 o 3 -10 1 622.89 585.58 32.81 o 4 -10 1 180.25 212.90 72.06 o 5 -10 1 1.60 -33.30 75.43 o -8 -9 1 378.04 72.95 166.02 o -7 -9 1 224.50 232.63 120.82 o -6 -9 1 21.16 135.29 81.67 o -5 -9 1 576.86 328.87 120.53 o -4 -9 1 24.80 96.14 74.73 o -3 -9 1 242.37 177.81 92.08 o -2 -9 1 1007.65 1023.47 38.46 o -1 -9 1 510.58 471.10 19.53 o 0 -9 1 104.97 48.57 52.93 o 1 -9 1 2589.93 2491.98 35.29 o 2 -9 1 93.08 95.15 54.22 o 3 -9 1 0.51 5.85 61.15 o 4 -9 1 10.14 68.29 67.10 o 5 -9 1 107.24 107.84 66.80 o 6 -9 1 113.69 85.14 94.85 o -8 -8 1 10.45 -33.70 161.86 o -7 -8 1 546.60 653.87 48.86 o -6 -8 1 627.35 596.58 124.19 o -5 -8 1 215.68 206.36 94.56 o -4 -8 1 1542.79 1637.50 48.37 o -3 -8 1 10.06 51.34 73.74 o -2 -8 1 255.56 305.28 25.87 o -1 -8 1 383.54 401.82 18.83 o 0 -8 1 19.75 -14.47 40.04 o 1 -8 1 993.18 1027.14 21.21 o 2 -8 1 3.10 21.81 60.56 o 3 -8 1 839.12 824.94 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5 -6 1 15.99 -40.44 62.05 o 6 -6 1 1.86 -45.49 72.65 o 7 -6 1 89.22 113.69 70.97 o -9 -5 1 192.80 282.78 96.74 o -8 -5 1 337.25 333.72 145.21 o -7 -5 1 79.70 105.06 88.51 o -6 -5 1 494.87 486.36 124.39 o -5 -5 1 74.45 252.15 106.55 o -4 -5 1 152.29 184.36 82.76 o -3 -5 1 77.97 115.27 69.88 o -2 -5 1 15269.83 17430.29 287.64 o -1 -5 1 7423.48 8321.90 123.60 o 0 -5 1 57.01 13.68 34.20 o 1 -5 1 17.51 45.40 23.69 o 2 -5 1 1569.02 1450.47 29.14 o 3 -5 1 0.10 66.71 34.10 o 4 -5 1 1.60 24.09 42.03 o 5 -5 1 23.28 66.31 51.54 o 6 -5 1 390.70 448.60 27.65 o 7 -5 1 342.22 381.10 26.46 o 8 -5 1 2.03 -30.73 69.78 o -9 -4 1 30.98 148.97 149.76 o -8 -4 1 62.90 63.83 104.57 o -7 -4 1 1075.05 1052.22 49.46 o -6 -4 1 710.43 629.69 119.83 o -5 -4 1 755.04 746.15 41.83 o -4 -4 1 927.86 899.08 34.89 o -3 -4 1 2867.74 3114.13 74.93 o -2 -4 1 178.67 200.31 22.30 o -1 -4 1 1373.28 1716.40 42.82 o 0 -4 1 3.18 -1.59 33.01 o 1 -4 1 84.05 67.10 38.46 o 2 -4 1 2007.28 2067.37 44.21 o 3 -4 1 15.08 58.58 36.97 o 4 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