#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011417.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_2011417_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Braitenbach, Kristin' _publ_section_title ; Astemizole tetrachlorocuprate(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1216 _journal_page_last 1217 _journal_volume 56 _journal_year 2000 _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 100.445 _cell_angle_gamma 90.000 _cell_length_a 9.1100 _cell_length_b 15.9280 _cell_length_c 20.5070 _exptl_crystal_F_000 1372.00 _reflns_d_resolution_high 0.7991 _[local]_cod_data_source_file fr1280Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Astemizol-CuCl4 (CCD data)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.30 _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 0 136.06 94.90 54.23 o 4 0 0 457.37 456.45 90.39 o 6 0 0 355.98 397.70 122.02 o 8 0 0 453.37 488.08 149.14 o 10 0 0 10.16 -103.94 280.19 o 1 1 0 5.09 8.63 15.49 o 2 1 0 455.53 359.84 79.09 o 3 1 0 3268.71 3106.26 298.27 o 4 1 0 595.63 529.14 55.16 o 5 1 0 3190.57 3141.94 115.37 o 6 1 0 179.42 149.14 76.69 o 7 1 0 8984.46 8929.88 282.48 o 8 1 0 69.03 -10.07 89.03 o 9 1 0 500.54 557.71 171.73 o 10 1 0 7.31 3.94 145.92 o 11 1 0 64.33 65.82 258.67 o 1 2 0 2678.56 2525.41 69.79 o 3 2 0 3289.52 3523.50 129.73 o 4 2 0 123.38 151.87 50.94 o 5 2 0 386.10 329.68 60.16 o 6 2 0 92.92 149.92 72.67 o 7 2 0 252.40 215.52 90.06 o 8 2 0 37.84 -1.69 93.91 o 9 2 0 0.16 -94.44 94.44 o 10 2 0 43.70 41.35 144.19 o 11 2 0 31.44 65.31 243.70 o 1 3 0 2076.76 2002.39 74.83 o 2 3 0 73.54 97.28 37.56 o 3 3 0 30.63 25.15 43.61 o 4 3 0 754.74 981.68 72.68 o 5 3 0 9614.44 9649.80 560.39 o 6 3 0 261.03 151.83 72.63 o 7 3 0 1141.28 1056.37 110.62 o 8 3 0 131.86 -72.31 83.09 o 9 3 0 409.52 467.19 147.36 o 10 3 0 2.91 -30.70 149.86 o 11 3 0 146.40 171.73 216.93 o 0 4 0 78056.71 76310.88 1493.21 o 1 4 0 1077.53 1068.39 74.64 o 2 4 0 12792.95 11619.87 219.82 o 3 4 0 1.24 60.22 45.46 o 4 4 0 1230.54 1376.54 66.60 o 5 4 0 1014.39 941.45 101.68 o 6 4 0 147.54 154.26 71.42 o 7 4 0 0.82 -61.01 70.30 o 8 4 0 27.86 11.75 93.34 o 9 4 0 8.02 43.62 136.85 o 10 4 0 450.39 203.05 135.56 o 1 5 0 17285.41 18424.38 534.23 o 2 5 0 2369.05 2354.57 97.79 o 3 5 0 1285.96 1416.20 80.07 o 4 5 0 1672.84 1717.43 105.48 o 5 5 0 5899.12 6385.67 230.48 o 6 5 0 70.76 61.48 67.32 o 7 5 0 1025.01 867.71 102.79 o 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34.61 203.88 o 1 9 0 4089.50 3920.55 182.18 o 2 9 0 634.66 560.66 96.55 o 3 9 0 2667.39 2811.32 189.22 o 4 9 0 230.07 293.76 90.26 o 5 9 0 4422.87 4491.37 255.34 o 6 9 0 130.13 188.84 135.58 o 7 9 0 2229.00 2109.92 186.82 o 8 9 0 854.16 948.46 153.96 o 9 9 0 62.21 165.90 184.48 o 0 10 0 16709.19 17017.99 584.77 o 1 10 0 741.59 734.01 106.90 o 2 10 0 523.78 625.73 126.01 o 3 10 0 173.60 221.81 102.98 o 4 10 0 204.45 229.78 93.90 o 5 10 0 316.70 297.66 137.71 o 6 10 0 153.33 111.32 113.56 o 7 10 0 184.30 269.94 128.49 o 8 10 0 131.97 193.24 131.22 o 9 10 0 32.98 -112.94 173.09 o 1 11 0 4.00 22.96 91.24 o 2 11 0 1225.89 1035.02 145.18 o 3 11 0 197.83 245.44 119.95 o 4 11 0 271.71 222.63 97.14 o 5 11 0 1616.24 1736.73 223.42 o 6 11 0 738.02 933.75 191.02 o 7 11 0 691.74 1003.31 223.70 o 8 11 0 95.15 246.65 153.78 o 9 11 0 173.17 315.07 198.71 o 0 12 0 43.63 -80.37 132.59 o 1 12 0 1041.48 1118.92 152.79 o 2 12 0 1154.87 1132.41 158.02 o 3 12 0 233.41 134.44 127.47 o 4 12 0 1.90 35.13 113.86 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247.27 o 1 17 0 85.14 162.54 191.42 o 2 17 0 30.06 -115.42 194.37 o 3 17 0 290.67 291.12 176.64 o 4 17 0 63.30 49.58 214.03 o 5 17 0 111.20 219.02 221.99 o 0 18 0 997.19 930.97 361.54 o 1 18 0 83.69 259.59 228.47 o 2 18 0 52.79 168.64 230.08 o 3 18 0 98.52 38.38 242.34 o 4 18 0 30.70 -171.60 213.56 o 1 19 0 91.27 -11.57 225.27 o 2 19 0 29.20 69.04 227.99 o 3 19 0 24.90 -90.39 307.31 o -11 0 1 2.10 -176.25 316.35 o -9 0 1 996.87 1107.22 189.81 o -7 0 1 731.46 813.47 140.10 o -5 0 1 1522.79 1825.79 112.98 o -3 0 1 4039.70 3055.03 705.01 o 1 0 1 12903.33 12346.40 644.00 o 3 0 1 85.58 235.00 85.87 o 5 0 1 2076.70 2214.44 176.25 o 7 0 1 5.82 -63.27 117.50 o 9 0 1 35.68 140.10 149.14 o -11 1 1 43.10 -173.59 173.59 o -10 1 1 269.05 185.06 157.00 o -9 1 1 27.20 19.80 100.62 o -8 1 1 4.95 102.99 90.03 o -7 1 1 59.64 28.59 77.85 o -6 1 1 6079.54 6300.17 1900.35 o -5 1 1 1820.09 1977.45 230.48 o -4 1 1 1640.36 1538.44 68.43 o -3 1 1 1833.88 2047.36 180.77 o -2 1 1 30100.63 30197.77 867.70 o -1 1 1 3320.20 3177.67 465.64 o 0 1 1 1364.17 1384.57 33.36 o 1 1 1 3443.77 3761.90 206.21 o 2 1 1 14827.21 14463.49 320.20 o 3 1 1 613.22 663.08 57.55 o 4 1 1 18884.25 19741.52 747.94 o 5 1 1 51.21 132.09 70.09 o 6 1 1 12168.01 12065.43 319.37 o 7 1 1 2035.23 2019.83 141.96 o 8 1 1 140.18 262.40 102.11 o 9 1 1 37.50 46.76 119.76 o 10 1 1 172.87 191.22 164.52 o 11 1 1 16.84 225.96 375.10 o -11 2 1 41.11 -19.09 185.35 o -10 2 1 113.29 114.32 156.02 o -9 2 1 17.07 -62.94 146.88 o -8 2 1 58.28 -61.41 81.07 o -7 2 1 2502.26 2190.24 743.42 o -6 2 1 3203.84 3432.10 146.52 o -5 2 1 15.38 -8.78 50.58 o -4 2 1 327.41 349.11 49.24 o -3 2 1 14930.25 15854.28 257.80 o -2 2 1 25891.00 26418.73 382.63 o -1 2 1 14107.85 14397.19 595.16 o 0 2 1 4317.75 4039.39 125.48 o 1 2 1 46365.23 45661.94 479.57 o 2 2 1 146.99 146.17 43.53 o 3 2 1 216.99 231.94 49.27 o 4 2 1 1142.64 1182.30 77.94 o 5 2 1 258.72 196.40 75.90 o 6 2 1 123.12 122.52 84.69 o 7 2 1 99.50 132.96 90.70 o 8 2 1 95.99 158.77 112.98 o 9 2 1 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