#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/27/2232738.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_2232738_Fobs loop_ _publ_author_name 'Liu, Ming-Liang' _publ_section_title ; Octakis(3-methylanilinium) hexachloridocadmate tetrachloride ; _journal_coeditor_code HB6519 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1827 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.920 _cell_angle_beta 71.880 _cell_angle_gamma 75.200 _cell_length_a 8.8863 _cell_length_b 14.1160 _cell_length_c 14.2510 _exptl_crystal_F_000 690.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb6519Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.00 _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 12051.24 12661.32 191.10 o 3 0 0 2061.07 2019.02 40.89 o 4 0 0 84.04 142.46 36.81 o 5 0 0 214.46 221.37 15.94 o 6 0 0 688.36 637.47 32.24 o 7 0 0 510.04 438.13 35.16 o 8 0 0 95.26 76.77 48.83 o 9 0 0 126.87 126.91 41.09 o -9 1 0 65.18 34.78 32.49 o -8 1 0 2.62 0.00 27.50 o -7 1 0 490.91 454.74 48.01 o -6 1 0 360.88 338.21 25.45 o -5 1 0 122.51 143.10 26.92 o -4 1 0 625.87 651.90 24.97 o -3 1 0 3792.44 3768.50 74.05 o -2 1 0 22865.54 24567.47 341.36 o -1 1 0 3378.02 3247.93 98.57 o 2 1 0 7853.74 8416.88 93.26 o 3 1 0 5221.69 5081.70 76.39 o 4 1 0 718.97 685.00 35.42 o 5 1 0 238.68 206.40 17.70 o 6 1 0 1407.27 1308.96 72.00 o 7 1 0 433.27 452.22 85.68 o 8 1 0 808.56 669.44 64.24 o 9 1 0 128.58 181.59 43.71 o -9 2 0 145.41 115.96 43.89 o -8 2 0 150.82 174.38 80.70 o -7 2 0 564.73 640.65 78.87 o -6 2 0 1397.26 1397.79 58.29 o -5 2 0 257.20 389.16 80.61 o -4 2 0 479.32 457.18 29.68 o -3 2 0 1806.96 1731.76 42.36 o -2 2 0 29929.63 31133.65 461.50 o -1 2 0 2062.79 2005.85 55.18 o 1 2 0 4221.76 4020.15 105.41 o 2 2 0 1702.90 1531.34 16.33 o 3 2 0 4843.13 4834.78 69.58 o 4 2 0 85.20 78.15 11.02 o 5 2 0 511.20 477.16 16.38 o 6 2 0 749.02 796.96 52.91 o 7 2 0 248.68 300.06 39.01 o 8 2 0 1248.74 1304.74 88.61 o 9 2 0 112.76 146.03 45.43 o -9 3 0 55.89 24.93 31.86 o -8 3 0 26.30 98.36 74.52 o -7 3 0 642.60 582.45 47.48 o -6 3 0 1374.05 1372.89 62.00 o -5 3 0 442.84 387.41 25.69 o -4 3 0 9924.42 10592.60 299.11 o -3 3 0 291.37 328.65 35.65 o -2 3 0 1179.45 1180.17 30.01 o -1 3 0 16.05 17.59 7.24 o 0 3 0 508.99 436.97 11.30 o 1 3 0 217.46 181.88 10.36 o 2 3 0 6441.98 6132.83 108.06 o 3 3 0 2235.47 2264.31 34.70 o 4 3 0 411.36 398.60 16.92 o 5 3 0 116.02 103.51 20.89 o 6 3 0 641.32 686.36 49.51 o 7 3 0 370.80 363.80 41.47 o 8 3 0 353.16 528.80 54.60 o 9 3 0 46.17 53.99 30.22 o 10 3 0 291.94 250.60 64.28 o -8 4 0 60.28 156.86 83.53 o -7 4 0 1776.93 1904.50 84.04 o -6 4 0 371.09 396.95 45.40 o -5 4 0 481.01 447.92 51.03 o -4 4 0 7121.89 7145.95 226.01 o -3 4 0 1868.92 1979.62 53.63 o -2 4 0 1860.79 2005.49 47.46 o -1 4 0 514.93 523.44 14.55 o 0 4 0 3304.45 3211.34 142.00 o 1 4 0 633.66 575.07 15.79 o 2 4 0 16719.16 16947.34 248.50 o 3 4 0 20.76 22.15 9.72 o 4 4 0 1666.12 1732.65 64.87 o 5 4 0 7.12 0.00 27.50 o 6 4 0 612.87 595.78 75.93 o 7 4 0 598.11 583.49 49.91 o 8 4 0 1.79 32.06 24.85 o 9 4 0 7.81 35.14 34.85 o 10 4 0 126.35 64.78 38.72 o -8 5 0 0.23 0.00 30.38 o -7 5 0 1589.51 1645.70 79.04 o -6 5 0 6.54 21.02 25.47 o -5 5 0 602.90 649.38 61.03 o -4 5 0 438.13 479.17 75.31 o -3 5 0 878.66 874.24 34.76 o -2 5 0 38.07 62.16 12.85 o -1 5 0 3815.69 4025.53 69.25 o 0 5 0 762.50 787.20 20.73 o 1 5 0 2240.09 2307.39 45.80 o 2 5 0 5766.22 5816.14 128.81 o 3 5 0 1382.53 1302.27 32.10 o 4 5 0 6944.00 6657.22 117.29 o 5 5 0 91.45 77.60 18.76 o 6 5 0 12.19 0.00 25.51 o 7 5 0 317.91 282.89 41.62 o 8 5 0 31.27 1.62 30.59 o 9 5 0 28.34 0.54 33.67 o 10 5 0 233.05 267.63 59.61 o -8 6 0 74.57 25.58 31.73 o -7 6 0 342.91 414.33 50.48 o -6 6 0 0.50 4.04 32.83 o -5 6 0 108.23 84.13 19.88 o -4 6 0 440.92 478.59 91.66 o -3 6 0 338.84 348.40 71.81 o -2 6 0 1821.28 1973.22 56.27 o -1 6 0 999.44 991.88 31.25 o 0 6 0 5.61 20.19 9.51 o 1 6 0 4756.36 4829.70 92.01 o 2 6 0 34.71 14.68 7.49 o 3 6 0 3081.42 3145.39 69.60 o 4 6 0 6384.60 6642.00 132.96 o 5 6 0 488.18 435.34 25.32 o 6 6 0 484.74 595.04 64.30 o 7 6 0 860.58 879.51 131.05 o 8 6 0 189.91 219.07 42.55 o 9 6 0 41.97 62.24 36.03 o -7 7 0 21.33 0.00 20.09 o -6 7 0 501.79 426.80 50.01 o -5 7 0 1.28 8.16 75.10 o -4 7 0 629.19 640.52 62.19 o -3 7 0 16.87 29.52 19.82 o -2 7 0 442.46 431.14 24.77 o -1 7 0 195.10 225.72 39.92 o 0 7 0 0.81 0.00 4.77 o 1 7 0 3576.52 3621.02 76.89 o 2 7 0 462.26 581.08 23.70 o 3 7 0 6237.03 6125.16 168.19 o 4 7 0 4614.71 4480.29 105.77 o 5 7 0 382.49 332.32 18.72 o 6 7 0 63.79 88.41 28.12 o 7 7 0 1176.03 1117.53 80.99 o 8 7 0 7.81 131.58 92.03 o 9 7 0 79.65 119.30 56.95 o -7 8 0 198.97 113.57 39.63 o -6 8 0 96.24 48.47 28.27 o -5 8 0 392.49 349.68 53.54 o -4 8 0 452.35 480.33 69.61 o -3 8 0 143.44 117.97 19.68 o -2 8 0 552.22 510.81 37.92 o -1 8 0 1062.79 1035.24 34.42 o 0 8 0 1412.11 1390.99 56.95 o 1 8 0 6.52 0.00 14.31 o 2 8 0 2.34 2.52 14.71 o 3 8 0 320.90 304.59 20.11 o 4 8 0 2051.40 1870.10 54.49 o 5 8 0 0.55 0.00 17.97 o 6 8 0 326.27 392.38 46.35 o 7 8 0 1188.58 1284.06 99.19 o 8 8 0 51.31 64.49 32.82 o 9 8 0 90.60 53.82 36.05 o -6 9 0 113.29 117.58 54.55 o -5 9 0 1065.77 1168.03 96.91 o -4 9 0 122.35 143.48 35.91 o -3 9 0 1592.20 1671.15 103.92 o -2 9 0 16.56 0.00 35.19 o -1 9 0 75.76 73.00 25.48 o 0 9 0 1329.64 1232.02 57.04 o 1 9 0 47.63 87.79 13.03 o 2 9 0 51.04 101.30 15.51 o 3 9 0 591.15 620.28 39.29 o 4 9 0 2057.09 2094.96 90.33 o 5 9 0 178.15 214.77 41.97 o 6 9 0 436.75 471.40 45.65 o 7 9 0 186.41 197.30 40.34 o 8 9 0 2.13 0.63 67.90 o 9 9 0 0.44 8.92 29.72 o -6 10 0 136.86 281.58 62.80 o -5 10 0 142.19 257.03 80.66 o -4 10 0 218.25 258.37 52.10 o -3 10 0 2075.45 2125.25 128.89 o -2 10 0 109.84 78.60 34.12 o -1 10 0 711.31 697.14 56.32 o 0 10 0 2151.26 2095.09 98.21 o 1 10 0 609.29 610.41 25.57 o 2 10 0 5.64 0.00 15.13 o 3 10 0 1730.19 1665.81 59.79 o 4 10 0 741.86 748.85 63.55 o 5 10 0 134.75 142.99 21.11 o 6 10 0 284.25 307.57 55.53 o 7 10 0 177.61 142.15 36.00 o 8 10 0 21.10 19.77 29.27 o 9 10 0 4.64 52.86 37.85 o -5 11 0 1.64 0.00 67.69 o -4 11 0 902.48 886.34 104.06 o -3 11 0 822.86 711.45 71.92 o -2 11 0 594.61 629.81 63.02 o -1 11 0 142.06 205.43 41.93 o 0 11 0 924.98 893.53 67.93 o 1 11 0 505.01 489.07 47.73 o 2 11 0 327.68 277.36 31.12 o 3 11 0 2640.47 2393.45 82.74 o 4 11 0 443.23 443.45 37.74 o 5 11 0 600.80 674.73 37.73 o 6 11 0 604.00 597.20 71.85 o 7 11 0 438.04 443.44 54.44 o 8 11 0 13.26 28.41 73.02 o 9 11 0 33.64 0.00 35.10 o -4 12 0 70.58 40.84 37.75 o -3 12 0 599.34 437.84 60.77 o -2 12 0 128.16 162.47 41.12 o -1 12 0 24.36 77.75 40.06 o 0 12 0 1264.06 1171.73 81.63 o 1 12 0 104.89 155.63 36.62 o 2 12 0 127.96 160.29 20.44 o 3 12 0 830.17 838.43 55.45 o 4 12 0 1022.88 1051.26 55.41 o 5 12 0 521.79 592.60 80.31 o 6 12 0 1335.38 1303.00 131.40 o 7 12 0 450.05 557.21 62.93 o 8 12 0 302.54 396.69 61.59 o -4 13 0 12.22 61.83 46.01 o -3 13 0 313.22 393.71 68.64 o -2 13 0 24.65 12.03 31.48 o -1 13 0 156.13 218.92 44.17 o 0 13 0 638.39 622.07 65.22 o 1 13 0 3.37 19.93 26.96 o 2 13 0 132.92 103.91 65.09 o 3 13 0 1.78 14.89 15.92 o 4 13 0 112.98 134.55 23.88 o 5 13 0 9.51 16.67 19.86 o 6 13 0 351.68 345.05 101.09 o 7 13 0 303.09 311.19 51.82 o 8 13 0 351.46 428.21 63.52 o -3 14 0 320.91 447.86 79.00 o -2 14 0 0.88 0.00 36.82 o -1 14 0 292.26 348.55 57.69 o 0 14 0 199.34 276.96 68.59 o 1 14 0 14.86 41.59 29.93 o 2 14 0 39.04 44.74 43.95 o 3 14 0 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