#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234510.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_2234510_Fobs loop_ _publ_author_name 'Lapanje, Katja' 'Leban, Ivan' 'Lah, Nina' _publ_section_title ; Bis(acetato-\kO)bis[2-(pyridin-2-yl)ethanol-\k^2^N,O]copper(II) ; _journal_coeditor_code BQ2349 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m599 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.447 _cell_angle_gamma 90.000 _cell_length_a 8.3521 _cell_length_b 7.7547 _cell_length_c 15.1953 _exptl_crystal_F_000 446.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bq2349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.62 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1965.71 2295.13 45.64 o 3 0 0 3036.57 2994.83 61.26 o 4 0 0 4260.87 4360.85 87.98 o 5 0 0 577.35 584.36 16.44 o 6 0 0 1450.81 1422.76 43.66 o 7 0 0 1588.74 1606.17 50.40 o 8 0 0 39.68 32.72 7.61 o 9 0 0 506.89 483.82 29.24 o 10 0 0 379.04 387.41 28.10 o 1 1 0 261.81 266.47 6.35 o 2 1 0 671.37 675.16 9.96 o 3 1 0 5.60 2.27 1.05 o 4 1 0 383.43 432.55 9.99 o 5 1 0 227.10 233.78 9.98 o 6 1 0 10.40 12.86 2.60 o 7 1 0 16.81 7.31 4.49 o 8 1 0 83.74 91.47 8.42 o 9 1 0 345.37 346.10 17.33 o 10 1 0 187.06 195.78 14.15 o 0 2 0 1316.75 1324.04 18.14 o 1 2 0 1871.43 1786.94 32.93 o 2 2 0 14.41 33.02 1.68 o 3 2 0 4174.43 4118.12 40.05 o 4 2 0 3792.90 3990.37 40.93 o 5 2 0 749.62 770.31 22.85 o 6 2 0 380.15 367.18 12.09 o 7 2 0 199.04 184.75 10.73 o 8 2 0 562.55 581.10 21.15 o 9 2 0 361.21 375.41 18.13 o 10 2 0 394.21 379.56 19.71 o 1 3 0 349.59 379.76 8.96 o 2 3 0 1.75 2.16 0.82 o 3 3 0 110.28 100.87 2.97 o 4 3 0 382.28 416.79 7.70 o 5 3 0 26.04 26.80 3.23 o 6 3 0 9.46 11.34 3.05 o 7 3 0 1.09 2.14 2.81 o 8 3 0 2.19 -3.27 3.27 o 9 3 0 11.73 -0.96 3.39 o 10 3 0 43.67 35.94 6.92 o 0 4 0 190.12 144.01 8.81 o 1 4 0 21.91 33.03 2.46 o 2 4 0 1599.83 1555.64 20.74 o 3 4 0 2563.26 2649.49 26.79 o 4 4 0 1136.82 1115.63 20.69 o 5 4 0 446.08 450.49 10.30 o 6 4 0 600.62 642.45 14.26 o 7 4 0 654.45 656.31 30.62 o 8 4 0 196.28 216.07 12.51 o 9 4 0 442.78 467.45 32.23 o 1 5 0 10.81 10.88 1.01 o 2 5 0 152.59 165.15 6.63 o 3 5 0 206.21 200.16 7.99 o 4 5 0 58.46 61.48 6.07 o 5 5 0 60.57 50.94 4.37 o 6 5 0 12.46 12.21 6.36 o 7 5 0 131.48 126.80 15.04 o 8 5 0 82.09 68.42 12.39 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1255.33 19.25 o -3 1 1 4742.41 4740.59 64.13 o -2 1 1 3027.50 2953.98 36.69 o -1 1 1 2947.00 2878.60 31.50 o 0 1 1 11705.51 9640.20 162.68 o 1 1 1 5958.19 5816.53 105.85 o 2 1 1 12.09 7.71 1.70 o 3 1 1 2687.44 2690.69 28.42 o 4 1 1 4413.80 4470.92 56.56 o 5 1 1 323.51 306.95 11.81 o 6 1 1 780.37 762.64 21.47 o 7 1 1 2235.70 2260.14 45.25 o 8 1 1 548.57 565.86 21.28 o 9 1 1 24.50 31.14 6.08 o 10 1 1 357.89 370.88 19.85 o -10 2 1 85.26 60.41 9.00 o -9 2 1 180.99 154.02 11.48 o -8 2 1 7.89 8.03 3.58 o -7 2 1 61.55 59.69 6.63 o -6 2 1 24.92 21.90 2.88 o -5 2 1 1.05 -0.15 1.59 o -4 2 1 33.53 27.10 2.10 o -3 2 1 2330.82 2547.65 26.48 o -2 2 1 308.20 291.84 4.16 o -1 2 1 147.47 165.71 3.04 o 0 2 1 1932.08 1914.98 20.38 o 1 2 1 4113.90 4089.26 37.64 o 2 2 1 521.16 545.99 8.09 o 3 2 1 21.05 18.03 2.00 o 4 2 1 7.61 12.65 1.83 o 5 2 1 146.53 164.58 8.53 o 6 2 1 70.89 68.12 4.75 o 7 2 1 6.06 5.39 6.92 o 8 2 1 70.88 70.01 13.00 o 9 2 1 192.51 197.23 13.46 o 10 2 1 14.89 26.09 9.07 o -10 3 1 181.92 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0.22 2.67 4.87 o -7 7 1 343.05 359.07 27.15 o -6 7 1 290.55 268.30 21.84 o -5 7 1 389.30 391.05 24.60 o -4 7 1 792.14 762.05 33.02 o -3 7 1 548.21 547.83 18.56 o -2 7 1 304.87 286.82 10.87 o -1 7 1 954.39 983.65 15.56 o 0 7 1 2408.90 2526.93 45.63 o 1 7 1 470.43 476.45 10.70 o 2 7 1 219.32 214.20 8.56 o 3 7 1 596.71 591.13 26.14 o 4 7 1 422.40 400.60 23.53 o 5 7 1 484.91 490.62 28.30 o 6 7 1 549.87 544.10 32.28 o 7 7 1 337.96 333.35 26.65 o -6 8 1 6.24 0.83 4.89 o -5 8 1 53.24 21.58 7.14 o -4 8 1 188.80 173.26 15.55 o -3 8 1 26.29 23.24 8.31 o -2 8 1 14.81 11.15 3.56 o -1 8 1 33.77 31.62 3.65 o 0 8 1 0.74 4.06 6.55 o 1 8 1 324.53 313.85 11.05 o 2 8 1 23.10 18.74 2.74 o 3 8 1 63.95 54.06 6.51 o 4 8 1 17.46 5.40 4.54 o 5 8 1 53.57 45.69 9.40 o 6 8 1 5.77 -3.50 5.37 o -4 9 1 292.58 265.54 20.08 o -3 9 1 509.76 549.76 33.86 o -2 9 1 273.79 270.22 15.35 o -1 9 1 238.73 251.25 14.61 o 0 9 1 159.11 153.88 11.56 o 1 9 1 230.36 242.20 14.32 o 2 9 1 135.29 131.52 10.83 o 3 9 1 205.02 194.13 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o -5 5 2 37.60 39.97 6.28 o -4 5 2 682.41 727.97 41.83 o -3 5 2 1779.09 1874.24 29.77 o -2 5 2 42.48 44.45 3.32 o -1 5 2 14.12 17.10 1.04 o 0 5 2 61.82 64.18 2.69 o 1 5 2 63.50 63.35 3.41 o 2 5 2 296.88 287.58 5.04 o 3 5 2 4.07 3.18 0.49 o 4 5 2 0.15 0.54 0.86 o 5 5 2 86.59 85.63 4.47 o 6 5 2 280.52 272.50 21.07 o 7 5 2 39.98 48.14 10.14 o 8 5 2 180.43 155.74 18.66 o -8 6 2 85.55 105.43 15.00 o -7 6 2 229.98 215.70 20.09 o -6 6 2 677.03 647.33 33.26 o -5 6 2 34.09 34.71 7.27 o -4 6 2 11.30 6.77 3.72 o -3 6 2 915.03 888.71 32.19 o -2 6 2 365.34 377.71 10.21 o -1 6 2 1297.73 1262.47 24.96 o 0 6 2 3255.51 3422.14 29.18 o 1 6 2 1303.82 1316.41 14.59 o 2 6 2 47.55 42.88 3.85 o 3 6 2 321.68 311.32 30.42 o 4 6 2 1361.59 1370.56 33.48 o 5 6 2 666.94 645.67 31.97 o 6 6 2 1144.23 1125.22 46.87 o 7 6 2 821.14 808.65 41.72 o 8 6 2 131.62 142.38 18.78 o -7 7 2 4.50 4.57 5.22 o -6 7 2 80.27 72.43 11.72 o -5 7 2 4.73 6.65 4.98 o -4 7 2 63.15 66.43 9.54 o -3 7 2 72.03 64.62 13.36 o -2 7 2 39.87 40.56 3.46 o -1 7 2 75.21 66.11 3.53 o 0 7 2 49.75 49.95 4.02 o 1 7 2 195.15 185.75 4.38 o 2 7 2 138.08 133.86 10.13 o 3 7 2 204.59 199.88 11.61 o 4 7 2 86.03 85.54 8.25 o 5 7 2 13.44 16.28 6.59 o 6 7 2 11.99 24.28 7.55 o 7 7 2 12.50 8.41 6.07 o -6 8 2 550.37 517.84 31.66 o -5 8 2 557.23 522.53 29.76 o -4 8 2 638.13 598.84 29.93 o -3 8 2 563.03 526.30 25.77 o -2 8 2 288.83 292.97 11.27 o -1 8 2 61.70 59.98 4.85 o 0 8 2 448.77 490.22 19.23 o 1 8 2 386.55 392.02 12.60 o 2 8 2 203.22 175.66 7.38 o 3 8 2 390.37 380.91 13.51 o 4 8 2 577.56 607.40 34.71 o 5 8 2 134.11 129.49 15.46 o 6 8 2 58.38 55.20 11.05 o -4 9 2 0.62 -3.98 4.35 o -3 9 2 73.27 70.45 12.96 o -2 9 2 112.36 126.40 11.56 o -1 9 2 21.01 18.79 4.93 o 0 9 2 42.68 58.79 7.21 o 1 9 2 70.59 76.78 8.22 o 2 9 2 49.55 52.16 8.94 o 3 9 2 14.64 4.34 6.10 o 4 9 2 87.16 77.01 11.33 o -1 10 2 40.57 23.58 8.23 o 0 10 2 163.32 194.81 20.92 o -10 1 3 532.92 536.62 22.73 o -9 1 3 392.57 413.63 29.25 o -8 1 3 162.52 150.80 10.21 o -7 1 3 653.32 682.01 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