#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237452.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_2237452_Fobs loop_ _publ_author_name 'Maheshwaran, Velusamy' 'Thiruselvam, Viswanathan' 'Manjunathan, Munisamy' 'Anbalagan, Krishnamoorthy' 'Ponnuswamy, Mondikalipudur Nanjappa Gounder' _publ_section_title ; cis-Chlorido(ethylamine)bis(propane-1,3-diamine)cobalt(III) dichloride ; _journal_coeditor_code BT6888 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m170 _journal_page_last m171 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.780 _cell_angle_beta 99.936 _cell_angle_gamma 92.580 _cell_length_a 7.8847 _cell_length_b 8.0627 _cell_length_c 12.6526 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file bt6888Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ka 30 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.49 _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 2 0 0 157.70 164.65 6.84 o 3 0 0 78.84 88.39 4.11 o 4 0 0 0.23 0.38 5.82 o 5 0 0 2803.79 2701.96 36.54 o 6 0 0 719.54 725.11 21.89 o 7 0 0 1149.65 1117.76 29.76 o 8 0 0 259.77 260.61 18.39 o 9 0 0 93.58 111.21 15.99 o -9 1 0 0.79 -2.00 6.68 o -8 1 0 410.46 418.29 20.93 o -7 1 0 207.91 195.69 14.55 o -6 1 0 354.81 332.48 16.13 o -5 1 0 6.75 7.19 6.77 o -4 1 0 847.20 830.92 18.88 o -3 1 0 572.22 591.22 14.05 o -2 1 0 2730.03 2673.56 26.19 o -1 1 0 562.62 481.13 9.79 o 1 1 0 2401.94 2349.54 10.77 o 2 1 0 2.50 6.01 2.51 o 3 1 0 2.76 6.92 4.39 o 4 1 0 145.03 166.74 9.27 o 5 1 0 973.42 991.38 22.98 o 6 1 0 227.12 228.30 14.15 o 7 1 0 24.70 26.46 9.90 o 8 1 0 0.92 0.22 10.18 o 9 1 0 81.84 69.88 14.12 o -9 2 0 177.82 184.43 17.56 o -8 2 0 84.43 79.32 7.96 o -7 2 0 62.98 61.26 7.92 o -6 2 0 688.10 661.91 15.42 o -5 2 0 289.27 289.92 8.84 o -4 2 0 6239.38 6073.16 63.88 o -3 2 0 1647.36 1695.31 15.87 o -2 2 0 2999.85 3082.46 19.76 o -1 2 0 108.02 120.99 4.17 o 0 2 0 2695.81 2684.89 12.20 o 1 2 0 16592.10 16030.96 36.38 o 2 2 0 8328.38 8401.54 65.12 o 3 2 0 1189.33 1153.59 9.07 o 4 2 0 704.12 704.97 8.83 o 5 2 0 115.37 123.40 6.21 o 6 2 0 378.91 402.59 17.97 o 7 2 0 1256.59 1214.39 31.72 o 8 2 0 238.87 262.78 18.86 o -8 3 0 2.61 5.56 6.44 o -7 3 0 291.95 288.82 11.20 o -6 3 0 1056.48 1050.02 21.75 o -5 3 0 71.52 88.15 7.03 o -4 3 0 961.47 956.23 19.96 o -3 3 0 1440.59 1609.59 18.31 o -2 3 0 101.22 115.40 5.11 o -1 3 0 1164.70 1170.02 16.90 o 0 3 0 207.13 211.56 4.11 o 1 3 0 3959.36 3904.83 34.66 o 2 3 0 4161.03 4231.41 38.90 o 3 3 0 41.72 35.94 4.31 o 4 3 0 197.11 193.22 8.13 o 5 3 0 2.84 3.27 2.57 o 6 3 0 305.57 298.15 15.71 o 7 3 0 416.18 437.32 20.54 o 8 3 0 11.64 12.46 11.92 o -8 4 0 107.16 93.78 13.31 o -7 4 0 12.99 11.97 7.10 o -6 4 0 266.88 273.29 11.86 o -5 4 0 413.07 414.66 13.52 o -4 4 0 1352.04 1363.36 27.31 o -3 4 0 464.63 452.85 25.48 o -2 4 0 3840.50 3738.94 30.14 o -1 4 0 461.38 491.33 11.43 o 0 4 0 960.60 959.95 16.98 o 1 4 0 447.31 456.25 16.24 o 2 4 0 628.73 565.46 11.06 o 3 4 0 5190.28 5014.63 50.48 o 4 4 0 97.97 104.89 7.33 o 5 4 0 109.98 109.34 7.82 o 6 4 0 90.20 88.60 8.70 o 7 4 0 14.47 17.32 11.00 o -8 5 0 10.32 13.04 10.02 o -7 5 0 39.47 52.74 10.23 o -6 5 0 138.46 139.85 10.73 o -5 5 0 1140.81 1176.37 23.07 o -4 5 0 281.07 299.34 13.22 o -3 5 0 620.48 642.70 16.66 o -2 5 0 864.14 919.73 17.91 o -1 5 0 503.43 497.02 13.17 o 0 5 0 1998.09 1900.79 22.38 o 1 5 0 52.10 54.94 7.75 o 2 5 0 1679.46 1606.50 20.21 o 3 5 0 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93.18 11.98 o -6 -6 1 426.89 416.56 15.78 o -5 -6 1 852.14 864.62 45.90 o -4 -6 1 1.42 1.34 6.08 o -3 -6 1 523.39 515.87 13.69 o -2 -6 1 216.24 206.55 9.18 o -1 -6 1 541.45 519.92 9.73 o 0 -6 1 2009.36 1947.95 21.69 o 1 -6 1 520.85 503.21 38.32 o 2 -6 1 199.28 208.71 12.03 o 3 -6 1 3.10 7.31 8.91 o 4 -6 1 146.84 153.50 19.95 o 5 -6 1 1095.45 1152.87 23.78 o 6 -6 1 21.65 37.26 8.87 o 7 -6 1 149.43 159.45 13.60 o -7 -5 1 188.90 186.30 16.98 o -6 -5 1 98.36 110.75 9.35 o -5 -5 1 11.87 12.06 5.99 o -4 -5 1 360.40 370.74 11.87 o -3 -5 1 49.46 46.15 6.14 o -2 -5 1 798.22 770.09 16.97 o -1 -5 1 24.29 33.30 4.79 o 0 -5 1 302.94 317.32 11.09 o 1 -5 1 2088.80 2018.62 34.54 o 2 -5 1 1492.47 1466.32 21.72 o 3 -5 1 40.61 44.09 8.36 o 4 -5 1 162.43 166.70 11.04 o 5 -5 1 166.64 162.81 17.93 o 6 -5 1 146.89 139.08 10.60 o 7 -5 1 685.58 678.37 18.74 o 8 -5 1 21.19 16.79 6.82 o -8 -4 1 25.51 23.67 11.15 o -7 -4 1 823.38 836.73 28.38 o -6 -4 1 2222.89 2167.40 39.29 o -5 -4 1 61.73 66.51 6.90 o -4 -4 1 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