#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018469.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_2018469_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' 'Fernandes, Manuel A.' _publ_section_title ; Structural study of six cycloalkylammonium cinnamate salt structures featuring one-dimensional columns and two-dimensional hydrogen-bonded networks ; _journal_coeditor_code EM3048 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o188 _journal_page_last o194 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.894 _cell_angle_gamma 90.000 _cell_length_a 24.4790 _cell_length_b 6.2800 _cell_length_c 22.6340 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8913 _[local]_cod_data_source_file em3048IVsup12.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8a_Cinn3_a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.23 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 6655.01 6714.70 559.27 o 3 0 0 205.59 277.34 44.30 o 4 0 0 3248.77 3673.12 334.79 o 5 0 0 4902.51 4760.27 426.84 o 6 0 0 30283.68 31679.83 2733.21 o 7 0 0 3594.29 4263.50 504.24 o 8 0 0 409.15 460.72 56.37 o 9 0 0 860.14 961.14 245.81 o 10 0 0 129.39 146.24 66.82 o 11 0 0 177.49 105.77 76.46 o 12 0 0 1929.30 1898.95 482.69 o 13 0 0 4008.88 3817.78 1021.46 o 14 0 0 2205.41 1975.20 590.05 o 15 0 0 5900.89 5070.04 1289.78 o 16 0 0 468.49 629.10 296.90 o 17 0 0 202.84 153.60 86.90 o 18 0 0 508.29 462.13 103.55 o 19 0 0 1082.12 1138.56 239.56 o 20 0 0 863.86 874.66 176.14 o 21 0 0 981.10 854.70 150.06 o 22 0 0 58.58 78.50 101.72 o 23 0 0 106.27 105.60 105.35 o 24 0 0 902.41 871.83 139.10 o 1 1 0 898.20 606.39 63.92 o 2 1 0 5106.18 3867.06 193.89 o 3 1 0 36.93 35.42 19.84 o 4 1 0 9618.86 9305.30 502.81 o 5 1 0 0.16 -1.28 28.47 o 6 1 0 741.87 773.05 36.00 o 7 1 0 3428.00 3962.95 249.71 o 8 1 0 1599.06 1950.43 134.11 o 9 1 0 318.80 389.86 39.41 o 10 1 0 2334.70 2363.18 235.82 o 11 1 0 12.31 -1.61 42.27 o 12 1 0 260.86 302.04 49.87 o 13 1 0 451.60 397.91 56.08 o 14 1 0 157.82 168.01 51.84 o 15 1 0 141.49 116.49 54.14 o 16 1 0 692.59 628.01 68.97 o 17 1 0 356.31 345.66 64.05 o 18 1 0 37.26 28.48 57.89 o 19 1 0 62.58 100.17 63.64 o 20 1 0 99.12 200.51 69.61 o 21 1 0 68.30 54.17 67.35 o 22 1 0 131.83 141.05 72.12 o 23 1 0 195.07 16.64 93.13 o 24 1 0 2.68 8.84 94.89 o 0 2 0 1961.33 1711.58 70.54 o 1 2 0 179.97 122.55 30.14 o 2 2 0 3723.36 3466.01 57.47 o 3 2 0 3955.62 3327.21 90.06 o 4 2 0 2.80 8.72 31.31 o 5 2 0 1384.94 1383.46 66.48 o 6 2 0 547.48 581.88 42.32 o 7 2 0 102.87 156.11 35.17 o 8 2 0 100.57 74.42 51.93 o 9 2 0 1177.24 1245.69 98.28 o 10 2 0 211.82 260.01 35.45 o 11 2 0 317.33 331.24 43.09 o 12 2 0 5.16 36.82 43.52 o 13 2 0 1.28 -41.52 41.52 o 14 2 0 41.00 51.82 47.03 o 15 2 0 0.01 15.59 48.52 o 16 2 0 43.59 34.66 51.20 o 17 2 0 641.59 562.91 67.69 o 18 2 0 29.33 -8.63 55.15 o 19 2 0 99.18 110.58 60.90 o 20 2 0 92.84 135.31 87.24 o 21 2 0 69.23 -12.67 85.77 o 22 2 0 784.42 813.29 118.15 o 23 2 0 175.79 136.32 96.18 o 1 3 0 29.13 22.22 41.92 o 2 3 0 364.84 274.99 37.44 o 3 3 0 312.58 337.66 57.60 o 4 3 0 965.73 1051.95 74.41 o 5 3 0 68.78 62.54 50.58 o 6 3 0 144.12 117.65 40.38 o 7 3 0 292.31 348.24 48.78 o 8 3 0 97.42 92.47 39.47 o 9 3 0 30.61 -37.05 37.05 o 10 3 0 6.75 33.60 39.04 o 11 3 0 1.80 32.37 45.07 o 12 3 0 0.47 -11.07 44.17 o 13 3 0 739.44 802.32 62.85 o 14 3 0 274.33 304.56 53.77 o 15 3 0 87.50 49.78 47.22 o 16 3 0 15.84 31.64 69.10 o 17 3 0 17.40 17.16 67.90 o 18 3 0 213.90 286.25 105.25 o 19 3 0 137.24 131.37 81.13 o 20 3 0 440.95 369.26 92.62 o 21 3 0 41.78 112.24 132.12 o 22 3 0 134.82 104.29 92.48 o 0 4 0 1070.81 1032.01 99.24 o 1 4 0 0.33 -37.44 38.88 o 2 4 0 59.40 34.51 39.37 o 3 4 0 569.18 732.42 75.60 o 4 4 0 2.23 -19.21 50.37 o 5 4 0 0.77 13.56 56.48 o 6 4 0 155.05 135.42 46.20 o 7 4 0 191.58 199.84 48.09 o 8 4 0 55.82 89.93 46.23 o 9 4 0 244.24 168.10 48.79 o 10 4 0 479.53 522.35 57.83 o 11 4 0 35.18 -32.09 44.60 o 12 4 0 271.50 298.15 54.53 o 13 4 0 257.76 243.52 78.93 o 14 4 0 20.62 13.29 69.53 o 15 4 0 334.26 363.15 85.67 o 16 4 0 47.92 -19.77 73.09 o 17 4 0 56.81 52.12 75.52 o 18 4 0 23.77 32.37 79.76 o 19 4 0 77.26 48.41 82.33 o 20 4 0 46.41 170.52 88.68 o 1 5 0 422.92 506.56 65.63 o 2 5 0 83.31 75.70 61.66 o 3 5 0 888.40 950.23 91.32 o 4 5 0 19.84 -10.59 60.34 o 5 5 0 80.77 97.23 66.80 o 6 5 0 0.25 6.76 67.85 o 7 5 0 159.85 252.61 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