#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181083 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/63/2216335.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_2216335_Fobs loop_ _publ_author_name 'Bambirra, Sergio' 'Meetsma, Auke' 'Bart Hessen, Bart' _publ_section_title ; Tris(4-methylbenzyl)(1,4,7-trimethyl-1,4,7-triazacyclononane)lanthanum(III) ; _journal_coeditor_code BV2078 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2891 _journal_volume 63 _journal_year 2007 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0940 _cell_length_b 13.4720 _cell_length_c 14.4880 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file bv2078Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'q1181 2006-11-21 08:04:54' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.09 _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+1/2' '-x+1/2, y+1/2, 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 0 0 -18 2193.47 2876.06 676.21 o 2 0 -18 529.28 770.71 638.29 o 1 1 -18 1833.46 1918.15 305.12 o 2 0 -17 3524.91 4314.03 455.51 o 4 0 -17 3248.99 4030.05 457.33 o 6 0 -17 246.95 383.13 302.91 o 0 1 -17 235.52 77.74 302.73 o 1 1 -17 607.50 481.00 233.34 o 2 1 -17 30.80 384.29 235.64 o 3 1 -17 2158.77 2445.55 296.56 o 4 1 -17 196.95 551.77 222.47 o 5 1 -17 1564.01 2010.59 261.57 o 6 1 -17 601.14 778.37 218.65 o 1 2 -17 981.82 1228.45 254.52 o 2 2 -17 1026.86 1216.49 250.88 o 3 2 -17 138.05 719.38 297.96 o 4 2 -17 166.33 435.70 226.30 o 5 2 -17 1066.82 1293.73 248.91 o 6 2 -17 56.98 31.49 208.85 o 0 3 -17 3288.83 4870.84 465.42 o 1 3 -17 76.51 89.42 212.08 o 2 3 -17 1654.71 1826.65 266.13 o 3 3 -17 48.20 22.91 215.71 o 4 3 -17 93.58 65.61 221.81 o 5 3 -17 99.63 81.72 221.20 o 1 4 -17 1511.05 1833.36 444.50 o 2 4 -17 252.38 608.91 233.53 o 3 4 -17 234.37 67.15 219.41 o 4 4 -17 655.93 1069.20 340.87 o 5 4 -17 656.55 1224.13 254.01 o 0 5 -17 95.27 538.85 334.23 o 1 5 -17 796.28 1016.88 237.62 o 2 5 -17 115.00 116.88 212.82 o 3 5 -17 1176.61 1627.84 250.46 o 0 0 -16 4119.43 5243.65 657.69 o 2 0 -16 1097.03 923.95 326.78 o 4 0 -16 335.35 215.11 268.31 o 6 0 -16 4843.89 5750.94 406.11 o 8 0 -16 1939.72 1553.21 416.81 o 1 1 -16 2563.33 3053.85 401.53 o 2 1 -16 864.62 793.43 229.24 o 3 1 -16 109.94 -21.51 200.21 o 4 1 -16 1178.59 1280.23 200.24 o 5 1 -16 1366.73 1554.90 220.85 o 6 1 -16 112.70 102.54 193.92 o 7 1 -16 2149.28 3058.69 310.25 o 8 1 -16 168.46 61.39 269.48 o 9 1 -16 457.68 391.96 272.37 o 0 2 -16 1512.27 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5 -16 32.84 88.95 275.59 o 7 5 -16 2494.35 3563.10 798.62 o 0 6 -16 3321.83 3595.83 514.68 o 1 6 -16 14.81 118.91 191.56 o 2 6 -16 1080.14 1318.11 241.22 o 3 6 -16 9.04 136.22 243.83 o 4 6 -16 151.70 -173.23 264.50 o 5 6 -16 147.84 843.15 418.99 o 6 6 -16 2781.00 4750.55 1197.46 o 1 7 -16 1778.55 2037.51 307.02 o 2 7 -16 837.67 1091.40 309.25 o 3 7 -16 20.48 351.31 272.44 o 4 7 -16 1037.00 645.53 483.67 o 2 0 -15 2679.01 3351.86 307.43 o 4 0 -15 5405.13 6470.69 423.91 o 6 0 -15 422.38 187.05 245.04 o 8 0 -15 1832.27 1776.09 413.58 o 10 0 -15 1744.40 2321.14 469.70 o 0 1 -15 1815.78 1773.29 324.19 o 1 1 -15 709.19 626.52 300.99 o 2 1 -15 833.83 527.13 222.31 o 3 1 -15 2884.06 3721.75 233.64 o 4 1 -15 1.24 -48.87 159.76 o 5 1 -15 1860.65 2556.23 215.19 o 6 1 -15 550.27 640.33 183.64 o 7 1 -15 54.92 254.02 226.07 o 8 1 -15 411.93 527.61 252.70 o 9 1 -15 1561.74 1766.66 295.60 o 10 1 -15 16.29 -183.68 247.84 o 11 1 -15 2023.31 2744.86 330.74 o 1 2 -15 2669.25 2841.22 235.76 o 2 2 -15 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