#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/11/2011146.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_2011146_Fobs loop_ _publ_author_name 'Harvey, Miguel' 'Baggio, Sergio' 'Mombr\'u, Alvaro' 'Baggio, Ricardo' _publ_section_title ; Three new Zn^II^ sulfate complexes ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 771 _journal_page_last 774 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.106 _cell_angle_beta 103.767 _cell_angle_gamma 92.060 _cell_length_a 8.6410 _cell_length_b 11.6000 _cell_length_c 8.0460 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file na1468Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.72 _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 16.70 13.94 0.92 o 2 0 0 2251.49 2235.10 103.52 o 3 0 0 76.02 57.89 3.55 o 4 0 0 611.19 496.44 24.23 o 5 0 0 1988.93 1966.43 92.44 o 6 0 0 2446.62 2443.44 115.02 o 7 0 0 299.77 265.50 15.31 o 8 0 0 156.63 142.20 9.80 o 9 0 0 216.68 215.58 14.47 o 10 0 0 177.74 193.27 14.49 o -10 1 0 98.29 104.82 7.98 o -9 1 0 88.82 72.66 5.49 o -8 1 0 39.56 38.04 2.98 o -7 1 0 183.89 191.51 11.64 o -6 1 0 434.96 410.61 21.35 o -5 1 0 881.47 856.22 41.29 o -4 1 0 1185.23 1059.41 50.21 o -3 1 0 569.59 639.31 30.48 o -2 1 0 879.18 1005.33 46.98 o -1 1 0 16479.95 14416.08 663.57 o 1 1 0 73.69 74.50 3.89 o 2 1 0 1201.01 1139.51 53.30 o 3 1 0 25.89 45.24 3.05 o 4 1 0 149.98 143.30 8.03 o 5 1 0 5779.24 5066.68 235.31 o 6 1 0 457.43 490.94 25.08 o 7 1 0 553.08 519.68 27.20 o 8 1 0 42.45 38.66 3.02 o 9 1 0 231.57 208.14 14.52 o 10 1 0 48.33 49.77 4.00 o -10 2 0 3.97 5.23 2.98 o -9 2 0 137.16 156.32 11.36 o -8 2 0 31.19 29.33 2.34 o -7 2 0 25.10 22.05 1.75 o -6 2 0 1937.14 1855.38 88.00 o -5 2 0 2672.47 2711.67 126.81 o -4 2 0 24.74 30.42 2.06 o -3 2 0 101.39 115.81 6.40 o -2 2 0 45.33 38.19 2.47 o -1 2 0 1234.51 1140.10 53.02 o 0 2 0 1106.87 1077.12 35.35 o 1 2 0 4933.63 4681.76 215.99 o 2 2 0 1029.95 1064.29 49.99 o 3 2 0 50.23 63.48 4.14 o 4 2 0 4306.02 3812.54 177.37 o 5 2 0 743.78 617.52 30.71 o 6 2 0 592.20 595.55 30.19 o 7 2 0 96.39 119.92 8.38 o 8 2 0 256.07 240.01 14.97 o 9 2 0 2.64 1.33 2.63 o 10 2 0 236.07 236.26 17.64 o -10 3 0 225.93 266.59 18.04 o -9 3 0 0.00 0.72 1.26 o -8 3 0 53.24 51.22 3.64 o -7 3 0 88.73 87.74 6.67 o -6 3 0 1979.78 1892.05 89.80 o -5 3 0 180.33 178.61 10.14 o -4 3 0 14.35 9.15 0.80 o -3 3 0 118.44 111.83 6.30 o 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o -8 5 0 17.48 13.03 1.64 o -7 5 0 6.04 2.60 2.47 o -6 5 0 2512.23 2552.04 120.58 o -5 5 0 1857.94 1941.23 91.82 o -4 5 0 203.17 201.22 11.04 o -3 5 0 8.54 8.93 0.83 o -2 5 0 1041.47 951.37 45.11 o -1 5 0 111.84 98.48 5.59 o 0 5 0 13356.18 13112.43 427.31 o 1 5 0 70.22 73.35 4.42 o 2 5 0 3923.71 3843.87 178.28 o 3 5 0 154.45 159.89 8.93 o 4 5 0 1924.96 1874.36 88.61 o 5 5 0 100.26 118.79 7.89 o 6 5 0 211.07 225.01 13.60 o 7 5 0 419.60 432.44 23.97 o 8 5 0 710.39 691.96 37.03 o 9 5 0 172.81 191.46 13.90 o 10 5 0 161.31 175.75 11.87 o -10 6 0 106.85 119.17 8.69 o -9 6 0 36.77 41.36 3.09 o -8 6 0 10.34 13.40 1.50 o -7 6 0 881.88 837.95 42.61 o -6 6 0 1524.99 1475.42 71.20 o -5 6 0 105.60 114.39 7.53 o -4 6 0 352.74 366.44 18.92 o -3 6 0 200.71 167.82 9.42 o -2 6 0 543.02 631.31 30.59 o -1 6 0 5371.32 5712.79 264.29 o 0 6 0 408.48 336.65 11.87 o 1 6 0 435.48 414.63 20.47 o 2 6 0 811.37 881.12 42.13 o 3 6 0 1230.03 1191.15 56.79 o 4 6 0 346.86 329.38 17.55 o 5 6 0 315.15 341.16 18.64 o 6 6 0 4.34 7.49 1.12 o 7 6 0 824.10 884.58 45.53 o 8 6 0 18.90 21.73 2.14 o 9 6 0 476.88 567.48 32.46 o -9 7 0 17.25 18.19 2.22 o -8 7 0 76.34 77.32 5.71 o -7 7 0 367.25 365.89 20.75 o -6 7 0 102.65 103.46 7.56 o -5 7 0 851.86 853.67 42.16 o -4 7 0 31.66 23.07 1.67 o -3 7 0 181.22 172.04 9.90 o -2 7 0 2128.40 2188.39 102.57 o -1 7 0 1926.57 2008.72 94.12 o 0 7 0 14.11 23.68 1.25 o 1 7 0 1107.73 1189.28 56.43 o 2 7 0 687.17 676.96 33.02 o 3 7 0 768.35 741.49 36.33 o 4 7 0 2875.01 2846.36 133.86 o 5 7 0 49.44 47.37 3.61 o 6 7 0 348.32 356.68 20.31 o 7 7 0 29.05 33.12 2.60 o 8 7 0 723.68 777.81 41.47 o 9 7 0 131.51 150.07 10.16 o -9 8 0 0.21 2.30 2.35 o -8 8 0 1.69 1.07 1.84 o -7 8 0 19.24 17.27 1.87 o -6 8 0 477.35 425.22 23.70 o -5 8 0 5.22 6.23 1.00 o -4 8 0 72.99 65.40 4.19 o -3 8 0 441.80 448.87 22.95 o -2 8 0 932.58 972.24 46.87 o -1 8 0 25.34 32.48 2.38 o 0 8 0 613.44 682.27 23.53 o 1 8 0 28.48 21.71 1.58 o 2 8 0 700.20 687.34 33.86 o 3 8 0 1690.11 1676.75 79.78 o 4 8 0 5.55 6.96 0.98 o 5 8 0 309.84 326.46 18.55 o 6 8 0 1.70 2.37 2.01 o 7 8 0 343.47 370.13 22.36 o 8 8 0 168.01 167.26 13.31 o -9 9 0 12.08 12.84 1.95 o -8 9 0 0.97 -1.75 2.94 o -7 9 0 342.80 347.25 20.99 o -6 9 0 140.63 132.05 9.70 o -5 9 0 2.65 2.71 1.62 o -4 9 0 219.04 217.26 12.82 o -3 9 0 674.92 651.38 32.74 o -2 9 0 93.19 117.16 7.47 o -1 9 0 697.17 784.17 38.38 o 0 9 0 40.16 45.28 2.18 o 1 9 0 529.03 553.86 27.82 o 2 9 0 119.18 124.49 7.94 o 3 9 0 1554.72 1547.01 74.17 o 4 9 0 301.95 291.97 16.54 o 5 9 0 156.58 151.87 12.03 o 6 9 0 55.67 57.24 4.36 o 7 9 0 292.77 299.02 19.12 o 8 9 0 118.28 164.01 12.87 o -8 10 0 165.64 171.15 11.10 o -7 10 0 24.90 25.75 2.45 o -6 10 0 237.30 250.60 16.14 o -5 10 0 143.13 139.60 8.59 o -4 10 0 411.32 350.28 15.07 o -3 10 0 5.17 4.09 0.94 o -2 10 0 563.97 635.12 31.98 o -1 10 0 74.49 92.14 6.55 o 0 10 0 19.38 14.56 0.97 o 1 10 0 62.14 63.21 4.17 o 2 10 0 1440.75 1443.26 69.44 o 3 10 0 21.84 21.55 1.76 o 4 10 0 432.59 437.34 34.75 o 5 10 0 60.77 56.59 3.46 o 6 10 0 120.31 124.64 8.45 o 7 10 0 135.54 139.95 9.62 o -7 11 0 184.60 204.89 15.10 o -6 11 0 205.60 219.63 14.93 o -5 11 0 66.01 60.92 4.47 o -4 11 0 365.48 332.37 13.66 o -3 11 0 833.88 790.30 28.54 o -2 11 0 293.50 262.19 10.91 o -1 11 0 16.78 25.69 1.94 o 0 11 0 81.10 67.62 3.85 o 1 11 0 1200.53 1065.56 37.26 o 2 11 0 153.47 138.11 6.92 o 3 11 0 943.50 863.29 52.28 o 4 11 0 450.03 438.57 25.04 o 5 11 0 13.86 16.49 2.00 o 6 11 0 105.33 112.92 8.20 o 7 11 0 413.00 467.37 28.23 o -6 12 0 7.71 5.77 3.56 o -5 12 0 81.27 95.75 6.66 o -4 12 0 35.52 34.89 2.72 o -3 12 0 417.82 435.48 24.60 o -2 12 0 173.34 165.75 7.77 o -1 12 0 400.73 401.58 15.81 o 0 12 0 532.75 481.62 13.01 o 1 12 0 122.75 118.80 12.89 o 2 12 0 630.22 610.70 32.65 o 3 12 0 1036.68 1047.51 53.18 o 4 12 0 64.40 65.16 4.82 o 5 12 0 52.73 55.06 4.37 o 6 12 0 438.36 465.08 28.28 o -5 13 0 4.55 6.05 1.63 o -4 13 0 234.56 249.70 16.81 o -3 13 0 68.47 75.85 5.60 o -2 13 0 418.80 412.03 23.61 o -1 13 0 11.71 12.38 1.51 o 0 13 0 40.67 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3.32 o -5 -12 1 561.99 588.19 33.16 o -4 -12 1 67.24 62.78 5.04 o -3 -12 1 705.81 756.92 39.81 o -2 -12 1 8.22 9.22 0.97 o -1 -12 1 164.30 161.06 7.69 o 0 -12 1 672.97 633.45 16.53 o 1 -12 1 361.41 373.53 15.32 o 2 -12 1 135.96 124.95 6.63 o 3 -12 1 96.71 90.40 6.45 o 4 -12 1 125.44 132.43 10.16 o 5 -12 1 78.61 110.68 7.78 o 6 -12 1 17.70 18.49 2.29 o -7 -11 1 1.42 -0.56 2.68 o -6 -11 1 146.06 137.66 9.35 o -5 -11 1 40.37 46.12 3.60 o -4 -11 1 1023.46 980.18 35.05 o -3 -11 1 269.60 259.39 13.69 o -2 -11 1 273.11 261.09 11.03 o -1 -11 1 7.47 8.14 1.18 o 0 -11 1 540.05 589.45 21.25 o 1 -11 1 22.75 22.37 1.76 o 2 -11 1 544.85 508.33 19.19 o 3 -11 1 26.61 28.83 1.62 o 4 -11 1 1138.61 1050.07 37.34 o 5 -11 1 261.92 298.65 18.62 o 6 -11 1 214.87 221.25 15.29 o 7 -11 1 2.25 -2.27 2.73 o -8 -10 1 2.42 6.22 4.22 o -7 -10 1 13.73 18.22 2.33 o -6 -10 1 13.57 23.67 2.27 o -5 -10 1 994.85 905.42 32.63 o -4 -10 1 298.12 288.34 12.01 o -3 -10 1 311.15 320.70 17.71 o -2 -10 1 17.61 17.58 1.56 o -1 -10 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357.33 336.90 22.15 o -4 5 9 131.45 148.71 11.69 o -3 5 9 3.87 3.40 3.54 o -2 5 9 208.85 212.15 15.22 o -1 5 9 5.03 2.11 3.61 o 0 5 9 171.44 164.80 9.32 o 1 5 9 239.96 236.26 16.49 o -5 6 9 218.10 222.11 16.16 o -4 6 9 88.59 84.03 5.97 o -3 6 9 85.74 90.98 6.91 o -2 6 9 45.19 45.89 3.57 o -1 6 9 220.73 235.71 16.96 o 0 6 9 698.06 655.02 25.93 o -3 7 9 0.99 1.91 2.48 o -2 7 9 1.22 0.57 2.79 o -4 -4 10 374.62 387.95 24.76 o -3 -4 10 0.98 0.75 2.31 o -2 -4 10 19.34 24.78 2.40 o -1 -4 10 57.63 62.74 4.93 o -5 -3 10 489.87 526.08 31.33 o -4 -3 10 127.35 129.82 9.18 o -3 -3 10 179.61 191.23 14.27 o -2 -3 10 9.66 8.59 1.89 o -1 -3 10 56.85 55.73 4.17 o 0 -3 10 47.92 47.35 2.85 o -5 -2 10 127.92 151.94 12.18 o -4 -2 10 100.30 113.63 8.53 o -3 -2 10 43.12 45.06 3.80 o -2 -2 10 28.58 26.92 2.74 o -1 -2 10 138.70 143.19 9.71 o 0 -2 10 36.08 37.56 2.36 o -5 -1 10 279.46 310.51 20.93 o -4 -1 10 220.01 234.74 16.97 o -3 -1 10 38.49 41.62 3.39 o -2 -1 10 44.71 43.10 3.52 o -1 -1 10 180.46 168.52 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