#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236244.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_2236244_Fobs loop_ _publ_author_name 'Belhaj Ali, Bader' 'Belkhiria, Mohamed Salah' 'Daran, Jean-Claude' 'Nasri, Habib' _publ_section_title ; (2.2.2-Cryptand)potassium bis(cyanato-\kN)(5,10,15,20-tetraphenylporphyrinato-\k^4^N)cobaltate(III) chlorobenzene hemisolvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1262 _journal_page_last m1263 _journal_volume 68 _journal_year 2012 _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 90.325 _cell_angle_gamma 90.000 _cell_length_a 14.77160 _cell_length_b 23.7255 _cell_length_c 18.0458 _exptl_crystal_F_000 2456.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file hb6905Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BA18 in P2(1)/n ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+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 _refln_sint/lambda 4 0 0 40742.47 39512.20 230.73 o 0.13540 6 0 0 32621.99 35039.66 274.98 o 0.20310 8 0 0 440.91 460.91 52.63 o 0.27079 10 0 0 2134.23 1860.76 89.50 o 0.33849 12 0 0 4652.17 4623.50 146.12 o 0.40619 14 0 0 741.24 711.35 71.46 o 0.47389 16 0 0 35.92 69.08 41.16 o 0.54159 3 1 0 912.42 1279.85 27.35 o 0.10371 4 1 0 165912.67 186872.34 508.91 o 0.13703 5 1 0 357.10 449.48 29.64 o 0.17055 6 1 0 2608.80 3679.70 75.03 o 0.20419 7 1 0 1128.79 1144.07 46.99 o 0.23788 8 1 0 8461.32 8197.38 111.80 o 0.27161 9 1 0 48.76 52.99 23.70 o 0.30537 10 1 0 1474.81 1288.30 52.92 o 0.33915 11 1 0 234.85 202.83 33.91 o 0.37294 12 1 0 36.04 52.22 30.92 o 0.40674 13 1 0 139.83 156.66 33.11 o 0.44055 14 1 0 573.51 646.89 48.87 o 0.47436 15 1 0 214.04 180.94 34.26 o 0.50818 16 1 0 2160.33 1950.16 96.43 o 0.54200 17 1 0 10.56 0.63 27.92 o 0.57582 2 2 0 1628.62 6445.73 33.49 o 0.07975 3 2 0 18381.11 22545.92 87.10 o 0.10995 4 2 0 11500.77 10974.03 99.23 o 0.14181 5 2 0 4791.80 5115.90 55.46 o 0.17442 6 2 0 25805.46 27217.40 194.14 o 0.20742 7 2 0 3933.54 3666.06 81.17 o 0.24066 8 2 0 18797.84 17524.62 159.25 o 0.27405 9 2 0 1076.29 1030.02 48.03 o 0.30755 10 2 0 1413.11 1460.63 56.59 o 0.34111 11 2 0 750.18 682.55 45.27 o 0.37472 12 2 0 2253.51 2237.38 75.13 o 0.40837 13 2 0 1558.18 1468.67 65.58 o 0.44205 14 2 0 1695.50 1716.83 72.91 o 0.47576 15 2 0 124.64 101.18 29.61 o 0.50949 16 2 0 65.20 61.00 30.30 o 0.54323 17 2 0 230.85 165.68 32.77 o 0.57698 1 3 0 27833.20 33990.64 206.73 o 0.07171 2 3 0 26202.43 31602.39 85.07 o 0.09263 3 3 0 2183.85 2928.38 27.61 o 0.11962 4 3 0 2145.48 3468.27 36.87 o 0.14943 5 3 0 1909.55 1910.62 40.06 o 0.18067 6 3 0 6160.20 6683.19 86.68 o 0.21271 7 3 0 14079.88 13824.56 133.76 o 0.24523 8 3 0 5257.78 4923.60 87.38 o 0.27808 9 3 0 25.98 43.44 23.88 o 0.31113 10 3 0 10.88 23.09 24.38 o 0.34435 11 3 0 2330.30 2335.41 73.04 o 0.37767 12 3 0 2375.35 2247.31 86.77 o 0.41108 13 3 0 1297.58 1176.49 60.29 o 0.44456 14 3 0 540.76 538.14 46.63 o 0.47809 15 3 0 341.00 224.33 36.31 o 0.51166 16 3 0 9.14 18.65 31.05 o 0.54527 17 3 0 537.58 547.35 49.47 o 0.57890 0 4 0 21124.75 22753.42 112.71 o 0.08430 1 4 0 20801.33 19737.89 77.51 o 0.09084 2 4 0 697.19 421.18 12.19 o 0.10812 3 4 0 6849.25 6478.33 46.69 o 0.13198 4 4 0 340.70 321.24 13.59 o 0.15949 5 4 0 3136.43 2866.97 41.45 o 0.18908 6 4 0 428.14 347.37 33.76 o 0.21990 7 4 0 21.72 92.67 33.88 o 0.25149 8 4 0 277.01 179.35 29.34 o 0.28361 9 4 0 8651.97 8305.11 118.76 o 0.31609 10 4 0 1897.01 1909.45 62.46 o 0.34883 11 4 0 626.17 653.41 43.77 o 0.38177 12 4 0 484.62 461.71 40.83 o 0.41485 13 4 0 441.99 384.74 40.15 o 0.44804 14 4 0 3547.13 3328.91 98.24 o 0.48133 15 4 0 981.26 860.24 55.87 o 0.51469 16 4 0 104.71 39.82 27.42 o 0.54811 17 4 0 321.20 267.95 47.33 o 0.58158 1 5 0 3778.07 4219.00 55.47 o 0.11068 -2 -5 0 4062.82 3890.28 68.45 o 0.12525 3 5 0 3555.42 3776.01 40.70 o 0.14634 4 5 0 564.23 503.16 15.97 o 0.17157 5 5 0 6044.96 5376.94 71.55 o 0.19937 6 5 0 12678.05 13164.71 117.83 o 0.22880 7 5 0 4705.23 4188.51 102.30 o 0.25932 8 5 0 149.59 132.13 25.57 o 0.29057 9 5 0 241.03 191.03 29.29 o 0.32235 10 5 0 56.14 45.19 24.06 o 0.35451 11 5 0 6.64 6.48 25.58 o 0.38696 12 5 0 25.07 10.38 25.48 o 0.41964 13 5 0 601.03 621.00 46.11 o 0.45248 14 5 0 575.05 487.40 43.51 o 0.48546 15 5 0 566.83 377.94 39.79 o 0.51856 16 5 0 353.97 393.94 51.12 o 0.55174 17 5 0 11.54 51.93 38.83 o 0.58501 0 6 0 2960.41 2359.18 55.89 o 0.12645 -1 -6 0 61.14 159.76 17.34 o 0.13090 2 6 0 9848.15 9632.71 67.21 o 0.14343 -3 -6 0 1722.57 2217.10 45.63 o 0.16217 4 6 0 5001.82 4451.07 53.45 o 0.18526 5 6 0 2398.47 1938.49 39.79 o 0.21127 6 6 0 1687.51 1919.79 50.66 o 0.23924 7 6 0 636.21 717.83 45.06 o 0.26857 8 6 0 3184.03 3182.33 82.34 o 0.29886 9 6 0 1233.87 1150.31 47.73 o 0.32984 10 6 0 7957.24 7858.02 123.88 o 0.36134 11 6 0 9.96 0.00 26.02 o 0.39323 12 6 0 0.63 0.00 27.78 o 0.42542 13 6 0 513.08 390.23 39.41 o 0.45785 14 6 0 179.21 106.12 32.09 o 0.49047 15 6 0 613.88 587.19 59.38 o 0.52325 16 6 0 473.76 505.06 57.41 o 0.55615 17 6 0 16.71 74.24 37.50 o 0.58917 -1 -7 0 3199.25 2134.96 58.12 o 0.15135 2 7 0 3600.71 3156.56 59.34 o 0.16231 3 7 0 2056.31 2080.38 40.47 o 0.17909 4 7 0 4572.13 4497.01 51.17 o 0.20024 5 7 0 13.73 4.88 5.39 o 0.22451 6 7 0 3464.15 3065.72 65.00 o 0.25102 7 7 0 921.77 996.03 37.69 o 0.27912 8 7 0 12198.66 12663.47 155.38 o 0.30837 9 7 0 54.43 29.20 25.26 o 0.33848 10 7 0 1038.38 994.25 47.78 o 0.36924 11 7 0 20.41 14.10 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0.21514 4 9 0 121.30 51.52 12.86 o 0.23304 5 9 0 1413.21 1619.20 44.07 o 0.25420 6 9 0 709.57 660.82 28.11 o 0.27789 7 9 0 10.25 1.25 4.45 o 0.30351 8 9 0 302.99 176.91 21.03 o 0.33061 9 9 0 528.08 662.88 41.76 o 0.35886 10 9 0 735.40 677.24 46.43 o 0.38801 11 9 0 220.80 233.01 31.39 o 0.41787 12 9 0 132.92 106.63 26.51 o 0.44829 13 9 0 363.19 314.94 47.39 o 0.47918 14 9 0 406.79 438.04 53.87 o 0.51044 15 9 0 404.61 408.18 51.69 o 0.54201 16 9 0 2778.89 3238.26 153.95 o 0.57384 0 10 0 1519.26 1644.50 62.90 o 0.21074 1 10 0 12.98 15.68 23.02 o 0.21344 2 10 0 307.21 307.01 39.44 o 0.22135 3 10 0 759.04 830.10 18.77 o 0.23393 4 10 0 6613.80 7116.58 86.71 o 0.25049 5 10 0 899.71 928.23 36.58 o 0.27029 6 10 0 15667.52 14908.11 161.43 o 0.29268 7 10 0 6.36 15.28 13.10 o 0.31711 -8 -10 0 670.72 703.02 46.83 o 0.34314 9 10 0 0.80 0.60 14.02 o 0.37043 10 10 0 2093.24 2193.40 74.15 o 0.39874 11 10 0 5104.76 4894.83 102.14 o 0.42785 12 10 0 4230.08 4011.08 125.81 o 0.45761 13 10 0 394.89 495.47 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