#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217656.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_2217656_Fobs loop_ _publ_author_name 'Bhyrappa, Puttaiah' 'Karunanithi, Karuppaiah' 'Varghese, Babu' _publ_section_title ; (2,3,5,10,12,13,15,20-Octaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate ; _journal_coeditor_code SI2064 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m330 _journal_page_last m331 _journal_volume 64 _journal_year 2008 _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 106.239 _cell_angle_gamma 90.000 _cell_length_a 18.8891 _cell_length_b 12.2800 _cell_length_c 24.5323 _exptl_crystal_F_000 2364.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file si2064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mono1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 501.75 _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 4 0 0 27002.21 27326.33 569.57 o 5 0 0 8569.65 8047.47 212.57 o 6 0 0 1973.12 2005.23 103.60 o 7 0 0 7164.17 6376.78 197.00 o 8 0 0 202.47 113.81 59.71 o 9 0 0 6915.00 6371.93 216.40 o 10 0 0 614.34 542.52 89.31 o 11 0 0 7733.38 7817.29 265.14 o 12 0 0 1405.00 1491.29 135.76 o 13 0 0 2332.79 2531.17 175.31 o 14 0 0 20.28 47.97 102.07 o 15 0 0 9051.18 8863.55 336.33 o 16 0 0 5.29 50.78 113.30 o 17 0 0 514.59 467.75 137.03 o 18 0 0 103.48 306.22 138.05 o 2 1 0 13938.13 14667.01 153.35 o 3 1 0 14700.51 14391.88 138.75 o 4 1 0 73.33 93.05 13.74 o 5 1 0 26.87 33.15 17.98 o 6 1 0 9747.54 10004.48 140.61 o 7 1 0 4328.17 4542.90 94.46 o 8 1 0 9069.01 9292.36 162.37 o 9 1 0 1386.02 1388.22 43.24 o 10 1 0 190.66 162.34 24.50 o 11 1 0 10.85 -20.09 27.37 o 12 1 0 717.36 722.90 36.99 o 13 1 0 1954.37 1801.18 69.13 o 14 1 0 276.05 341.19 54.22 o 15 1 0 614.97 703.58 44.76 o 16 1 0 314.03 301.04 40.72 o 17 1 0 191.57 263.62 80.24 o 18 1 0 103.52 79.24 48.95 o 0 2 0 3634.48 3379.05 67.57 o 1 2 0 459.78 404.65 26.78 o 2 2 0 251752.69 253680.91 2797.46 o 3 2 0 9047.38 8927.63 93.22 o 4 2 0 51.02 60.12 12.06 o 5 2 0 22.59 10.45 14.86 o 6 2 0 2793.81 2871.30 58.03 o 7 2 0 2740.99 2325.40 38.92 o 8 2 0 687.06 523.88 33.33 o 9 2 0 1181.56 1072.45 46.16 o 10 2 0 2890.07 2656.07 67.11 o 11 2 0 147.98 173.14 35.27 o 12 2 0 33.37 4.78 34.42 o 13 2 0 2327.26 2354.99 73.82 o 14 2 0 0.38 7.88 37.05 o 15 2 0 80.92 147.48 52.55 o 16 2 0 454.47 406.01 58.58 o 17 2 0 2488.79 2369.31 135.80 o 18 2 0 21.61 9.01 66.48 o 19 2 0 842.18 817.61 95.95 o 20 2 0 1.44 -41.85 72.22 o 21 2 0 915.17 858.44 100.80 o 1 3 0 2488.19 2594.20 51.74 o 2 3 0 65638.62 68544.73 659.55 o 3 3 0 1429.67 1405.73 44.62 o 4 3 0 100852.56 104596.66 895.36 o 5 3 0 1751.39 1883.29 34.95 o 6 3 0 7757.77 7531.18 89.91 o 7 3 0 509.85 459.87 23.85 o 8 3 0 2060.79 1997.16 39.18 o 9 3 0 63.94 43.79 20.67 o 10 3 0 10.72 -27.22 27.22 o 11 3 0 1.98 -0.13 30.59 o 12 3 0 1613.56 1678.64 57.90 o 13 3 0 222.85 361.32 48.59 o 14 3 0 137.65 88.74 62.60 o 15 3 0 150.06 74.23 63.21 o 16 3 0 96.28 85.36 55.86 o 17 3 0 77.62 58.59 55.95 o 18 3 0 690.99 829.10 144.69 o 19 3 0 394.62 403.19 91.61 o 20 3 0 23.56 33.43 82.68 o 21 3 0 190.91 183.22 90.59 o 0 4 0 9379.23 10605.80 183.86 o 1 4 0 1689.13 1712.42 48.94 o 2 4 0 26400.18 27185.40 282.64 o 3 4 0 482.54 489.26 55.97 o 4 4 0 13087.43 13914.20 164.57 o 5 4 0 78.27 47.91 19.27 o 6 4 0 13.58 -16.97 16.97 o 7 4 0 438.01 718.10 25.57 o 8 4 0 69.72 50.22 22.59 o 9 4 0 3500.23 3370.57 60.92 o 10 4 0 2016.00 1898.57 55.69 o 11 4 0 5012.53 4978.91 95.70 o 12 4 0 2673.56 2693.94 75.11 o 13 4 0 468.00 453.84 46.72 o 14 4 0 118.13 184.59 44.50 o 15 4 0 478.47 543.85 54.02 o 16 4 0 295.46 295.93 51.09 o 17 4 0 726.49 597.58 61.54 o 18 4 0 137.69 134.07 49.13 o 19 4 0 162.41 188.07 92.38 o 20 4 0 35.24 248.80 97.48 o 1 5 0 1759.28 1767.64 53.76 o 2 5 0 4842.48 5160.20 85.79 o 3 5 0 1153.18 1242.17 45.49 o 4 5 0 15431.18 17564.63 205.85 o 5 5 0 8115.64 8310.66 105.11 o 6 5 0 18178.47 18707.70 175.20 o 7 5 0 413.89 377.36 30.05 o 8 5 0 1.40 13.48 17.97 o 9 5 0 55.37 43.26 32.05 o 10 5 0 72.63 39.81 33.85 o 11 5 0 910.16 812.44 45.95 o 12 5 0 660.78 554.75 51.93 o 13 5 0 0.08 -42.65 42.65 o 14 5 0 139.92 120.28 46.70 o 15 5 0 845.30 812.08 60.70 o 16 5 0 517.65 455.30 66.70 o 17 5 0 254.54 378.69 105.39 o 18 5 0 37.34 -19.65 92.12 o 19 5 0 150.31 202.62 104.88 o 20 5 0 1.17 125.81 99.52 o 0 6 0 9041.51 9663.75 321.53 o 1 6 0 2210.36 2370.06 71.90 o 2 6 0 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0 112.77 201.08 121.47 o 15 9 0 35.74 -34.96 124.02 o 16 9 0 166.72 242.93 140.35 o 0 10 0 588.42 852.31 130.14 o 1 10 0 15.55 -44.15 54.73 o 2 10 0 130.20 57.09 60.09 o 3 10 0 48.51 -9.29 55.31 o 4 10 0 752.33 861.43 76.28 o 5 10 0 264.98 298.13 55.89 o 6 10 0 1158.04 1423.31 75.46 o 7 10 0 114.93 79.58 60.81 o 8 10 0 734.99 680.05 68.25 o 9 10 0 3693.87 3366.44 150.96 o 10 10 0 3146.68 2907.05 212.57 o 11 10 0 1520.92 1552.54 178.88 o 12 10 0 282.68 552.73 147.75 o 13 10 0 747.88 616.27 152.09 o 14 10 0 312.37 252.38 150.05 o 15 10 0 37.37 -123.76 123.76 o 1 11 0 1.71 -33.12 69.13 o 2 11 0 39.79 -18.64 80.26 o 3 11 0 5.47 -58.45 58.45 o 4 11 0 263.19 334.15 66.99 o 5 11 0 645.63 659.29 66.05 o 6 11 0 40.58 45.45 58.09 o 7 11 0 10.28 14.71 63.27 o 8 11 0 380.14 214.62 83.86 o 9 11 0 243.75 398.85 133.97 o 10 11 0 3166.52 3315.86 241.66 o 11 11 0 62.84 38.28 127.34 o 12 11 0 769.94 670.37 162.55 o 13 11 0 536.45 737.48 171.99 o 14 11 0 23.23 -116.62 136.52 o 0 12 0 3074.90 2604.40 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