#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231961.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_2231961_Fobs loop_ _publ_author_name 'Franz, Daniel' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Tetrakis(diethyl ether)tetra-\m~4~-oxido-octakis(pentafluorophenyl)octazinc ; _journal_coeditor_code KJ2188 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1395 _journal_volume 67 _journal_year 2011 _space_group_IT_number 218 _symmetry_space_group_name_Hall 'P -4n 2 3' _symmetry_space_group_name_H-M 'P -4 3 n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 23.4948 _cell_length_b 23.4948 _cell_length_c 23.4948 _exptl_crystal_F_000 6528.00 _reflns_d_resolution_high 0.8260 _[local]_cod_data_source_file kj2188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa1096 in P-43n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 519.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y+1/2, -x+1/2, -z+1/2' '-x, -y, z' '-y+1/2, x+1/2, -z+1/2' 'x, -y, -z' '-y+1/2, -x+1/2, z+1/2' '-x, y, -z' 'y+1/2, x+1/2, z+1/2' 'z, x, y' 'x+1/2, -z+1/2, -y+1/2' '-z, -x, y' '-x+1/2, z+1/2, -y+1/2' 'z, -x, -y' '-x+1/2, -z+1/2, y+1/2' '-z, x, -y' 'x+1/2, z+1/2, y+1/2' 'y, z, x' 'z+1/2, y+1/2, x+1/2' 'z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' 'y, -z, -x' '-y, -z, x' '-y, z, -x' 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 2 2 241237.30 250998.20 19742.06 o 0 2 2 210094.95 235008.22 6331.59 o 2 2 2 267659.50 303290.84 15359.67 o 0 1 3 10064.05 4135.30 206.91 o -1 2 3 64820.46 48611.28 709.34 o 0 2 3 12270.55 10615.20 275.17 o 1 2 3 66129.34 51148.13 898.50 o -2 3 3 21407.34 22395.70 558.96 o 0 3 3 29147.86 31330.16 988.61 o 2 3 3 23015.53 25119.47 461.97 o 0 1 4 28639.25 28830.29 523.30 o -2 2 4 15415.04 9939.34 301.95 o -1 2 4 6179.25 7388.08 238.84 o 0 2 4 6440.85 12935.48 253.40 o 1 2 4 4851.88 6055.07 210.81 o 2 2 4 16886.57 10900.24 335.39 o -2 3 4 49563.24 46735.78 947.07 o 0 3 4 143896.67 146623.81 1335.62 o 2 3 4 47784.38 46871.02 437.88 o -4 4 4 248019.13 256524.19 14742.52 o -2 4 4 52394.92 49449.25 1709.80 o 0 4 4 18549.95 11868.77 345.82 o 2 4 4 47946.52 46337.41 794.25 o 4 4 4 269975.78 290914.13 4742.71 o 0 1 5 44629.89 74171.72 854.58 o -1 2 5 38581.57 28830.18 329.61 o 0 2 5 32986.40 29366.65 474.62 o 1 2 5 40102.04 30401.02 387.16 o -2 3 5 16269.62 12852.40 235.45 o -1 3 5 91121.26 92756.27 1000.78 o 0 3 5 54104.42 59359.61 733.56 o 1 3 5 88774.77 92178.94 1060.35 o 2 3 5 16452.14 13260.35 247.24 o -3 4 5 7862.18 6911.58 190.35 o -2 4 5 16631.71 15995.21 249.39 o -1 4 5 6120.30 3232.43 201.62 o 0 4 5 37989.22 40963.07 627.60 o 1 4 5 5131.05 2556.17 207.76 o 2 4 5 17753.89 17080.52 246.90 o 3 4 5 7497.93 6991.12 176.51 o -4 5 5 82526.08 76275.55 1821.90 o -2 5 5 31236.97 36496.55 868.98 o 0 5 5 10965.24 15917.28 335.49 o 2 5 5 22179.88 25513.41 393.83 o 4 5 5 84645.53 82831.22 1492.80 o 0 0 6 47425.16 42933.48 1036.00 o -1 1 6 7113.99 8650.85 286.02 o 0 1 6 325.41 300.68 178.02 o 1 1 6 9331.56 11402.42 314.77 o -2 2 6 112853.35 140810.48 2135.25 o -1 2 6 90213.49 91978.54 1313.65 o 0 2 6 5757.11 5271.46 196.78 o 1 2 6 86916.38 90084.52 897.01 o 2 2 6 113715.98 136456.58 1363.62 o -3 3 6 75383.95 81714.28 1366.79 o -2 3 6 70438.27 71045.91 1021.36 o -1 3 6 4530.31 3493.40 201.24 o 0 3 6 25771.70 27532.54 370.17 o 1 3 6 5170.88 4258.72 210.75 o 2 3 6 77074.03 78197.73 945.38 o 3 3 6 86117.98 102784.83 2078.80 o -4 4 6 16913.87 15408.19 420.46 o -3 4 6 52607.58 48027.41 608.02 o -2 4 6 914.65 1488.18 188.58 o -1 4 6 1394.31 1757.99 188.35 o 0 4 6 5298.21 3599.40 224.65 o 1 4 6 1025.36 1404.58 187.67 o 2 4 6 754.93 1270.72 188.10 o 3 4 6 44017.93 39305.36 372.31 o 4 4 6 19381.25 19760.96 318.37 o -5 5 6 121968.90 109191.83 2255.39 o -4 5 6 2763.20 2749.75 180.56 o -3 5 6 58799.99 53471.55 698.04 o -2 5 6 18535.54 17823.71 236.70 o -1 5 6 2192.83 2158.25 207.66 o 0 5 6 92921.35 91607.45 1038.26 o 1 5 6 1373.10 1776.99 180.20 o 2 5 6 16103.71 16192.04 236.14 o 3 5 6 54237.47 51305.34 495.00 o 4 5 6 3203.37 3428.90 156.00 o 5 5 6 118091.84 122282.80 1623.33 o -6 6 6 38624.73 37808.03 1409.60 o -4 6 6 39086.62 37353.03 494.09 o -2 6 6 10897.53 12392.87 293.96 o 0 6 6 34431.50 32859.75 730.74 o 2 6 6 13014.09 15506.32 374.37 o 4 6 6 39358.13 37589.00 518.04 o 6 6 6 38767.66 39911.66 976.72 o 0 1 7 120.74 331.12 180.92 o -1 2 7 27458.46 26908.86 316.72 o 0 2 7 236909.03 279947.06 3180.50 o 1 2 7 25418.16 23754.60 392.51 o -2 3 7 9600.21 8464.38 207.60 o -1 3 7 29474.60 27393.43 369.68 o 0 3 7 93445.36 93468.55 1041.26 o 1 3 7 25736.95 23111.17 309.30 o 2 3 7 12677.36 11324.23 216.89 o -3 4 7 87954.45 87181.17 1493.85 o -2 4 7 163279.41 166810.33 2005.74 o -1 4 7 23450.92 21331.50 363.30 o 0 4 7 25612.27 28734.18 286.70 o 1 4 7 26394.59 25982.59 356.12 o 2 4 7 166071.22 179016.45 2139.37 o 3 4 7 96402.77 98675.38 1444.55 o -4 5 7 17099.23 15042.93 236.09 o -3 5 7 107272.66 100596.55 1430.38 o -2 5 7 19645.67 17363.56 278.06 o -1 5 7 55499.92 54848.01 649.36 o 0 5 7 52892.02 55268.63 844.41 o 1 5 7 59775.60 61853.81 836.97 o 2 5 7 21786.82 20021.58 383.89 o 3 5 7 109377.77 107855.52 1142.70 o 4 5 7 15897.79 14421.09 212.25 o -5 6 7 3296.90 3172.27 176.27 o -4 6 7 31285.36 29498.79 448.50 o -3 6 7 8845.12 8604.04 183.49 o -2 6 7 2422.85 2769.37 164.21 o -1 6 7 122120.65 128725.27 1287.15 o 0 6 7 46550.52 51434.71 604.95 o 1 6 7 122781.70 135466.73 1562.26 o 2 6 7 2341.90 2410.46 185.51 o 3 6 7 9059.15 9392.35 201.64 o 4 6 7 29283.78 29332.30 304.24 o 5 6 7 2716.95 2817.78 151.77 o -6 7 7 6386.16 5590.65 237.86 o -4 7 7 38206.00 36246.61 741.65 o -2 7 7 70493.36 63741.74 1724.81 o 0 7 7 68192.46 70071.94 1402.88 o 2 7 7 64949.59 58841.63 975.47 o 4 7 7 39260.96 38159.12 809.76 o 6 7 7 6008.17 5406.80 218.18 o 0 0 8 41194.05 37425.86 1589.97 o -1 1 8 133088.38 158881.80 2483.81 o 0 1 8 126219.73 132948.31 1564.45 o 1 1 8 121889.52 143471.86 2530.07 o -2 2 8 46866.25 48809.38 942.13 o -1 2 8 15291.83 14219.60 224.97 o 0 2 8 73671.08 69321.04 732.23 o 1 2 8 14760.79 13768.34 222.08 o 2 2 8 48217.12 49465.62 671.00 o -3 3 8 162334.16 155602.61 2880.41 o -2 3 8 132257.25 139028.52 1594.95 o -1 3 8 19702.93 19483.22 273.09 o 0 3 8 14007.79 12187.57 214.50 o 1 3 8 19217.75 19427.90 250.83 o 2 3 8 126372.10 139383.11 1409.92 o 3 3 8 169767.25 160739.84 2845.45 o -4 4 8 16744.76 17259.24 359.43 o -3 4 8 931.00 806.20 160.83 o -2 4 8 136.54 310.49 176.87 o -1 4 8 2489.66 2640.40 194.44 o 0 4 8 96290.39 104802.60 1354.61 o 1 4 8 1658.45 1682.76 177.49 o 2 4 8 152.65 394.43 178.15 o 3 4 8 2000.94 1873.69 167.31 o 4 4 8 17039.73 18365.59 364.73 o -5 5 8 8472.81 7825.15 251.56 o -4 5 8 104679.36 99123.00 1101.81 o -3 5 8 13574.89 12058.27 227.72 o -2 5 8 24181.17 24158.92 406.46 o -1 5 8 63444.79 55614.86 648.40 o 0 5 8 54905.51 51946.11 912.20 o 1 5 8 65455.52 60281.27 857.07 o 2 5 8 25853.88 26331.93 278.96 o 3 5 8 13700.78 12827.58 209.83 o 4 5 8 105185.63 104229.31 1460.78 o 5 5 8 6325.18 5791.71 243.93 o -6 6 8 31461.53 30294.11 538.27 o -5 6 8 23684.56 21436.18 245.58 o -4 6 8 5430.34 4487.76 164.08 o -3 6 8 20265.68 18130.96 222.19 o -2 6 8 57796.26 56374.95 643.17 o -1 6 8 15977.91 15258.51 227.53 o 0 6 8 1198.18 580.27 173.69 o 1 6 8 13659.63 13132.31 219.05 o 2 6 8 57890.34 58006.06 724.96 o 3 6 8 20967.28 19958.88 258.41 o 4 6 8 5982.02 5269.05 170.14 o 5 6 8 25055.24 22995.21 313.33 o 6 6 8 30159.10 30484.32 587.32 o -7 7 8 1594.59 1325.38 225.37 o -6 7 8 7936.88 7479.54 173.62 o -5 7 8 2849.31 3337.36 155.29 o -4 7 8 25454.96 25010.15 339.82 o 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