#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/16/2221630.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_2221630_Fobs loop_ _publ_author_name 'Hou, Rui-bin' 'Li, Bao' 'Yin, Bing-zhu' 'Wu, Li-xin' _publ_section_title ; Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetrathiafulvalene-6-carboxylate ; _journal_coeditor_code CV2536 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1057 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.654 _cell_angle_gamma 90.000 _cell_length_a 22.6035 _cell_length_b 5.2048 _cell_length_c 17.8014 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file cv2536Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YbDX09-2 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 235.50 _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' 'x+1/2, -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 -8 0 -22 141.39 164.43 81.61 o -6 0 -22 138.52 115.12 111.72 o -4 0 -22 110.32 87.19 52.95 o -2 0 -22 12.25 53.92 65.82 o 0 0 -22 433.12 375.98 93.75 o 2 0 -22 688.17 768.71 212.28 o 4 0 -22 1186.21 1173.35 262.07 o 6 0 -22 428.52 349.99 225.88 o 8 0 -22 82.91 88.65 76.02 o -7 1 -22 4.68 4.09 18.89 o -5 1 -22 242.56 210.85 78.38 o -3 1 -22 91.71 70.72 72.75 o -1 1 -22 43.57 59.63 29.76 o 1 1 -22 1.45 -19.27 20.98 o 3 1 -22 28.27 31.82 46.40 o 5 1 -22 24.98 75.52 60.36 o 7 1 -22 40.77 134.08 122.78 o 0 2 -22 387.62 278.82 94.72 o 2 2 -22 139.03 90.84 88.65 o -11 1 -21 8.00 4.98 20.78 o -9 1 -21 113.78 131.71 62.44 o -7 1 -21 73.58 35.80 26.47 o -5 1 -21 121.90 127.38 78.46 o -3 1 -21 374.71 447.03 136.62 o -1 1 -21 66.20 85.85 41.41 o 1 1 -21 69.29 74.74 58.36 o 3 1 -21 73.45 101.47 44.12 o 5 1 -21 417.09 394.03 101.45 o 7 1 -21 409.12 446.79 105.53 o 9 1 -21 188.15 206.13 88.64 o 11 1 -21 14.96 128.75 69.58 o -8 2 -21 177.60 125.53 66.42 o -6 2 -21 141.91 113.88 54.64 o -4 2 -21 19.61 -1.81 17.10 o -2 2 -21 457.41 401.52 114.61 o 0 2 -21 642.48 794.28 162.33 o 2 2 -21 257.97 232.51 57.67 o 4 2 -21 128.72 155.06 48.65 o 6 2 -21 20.96 31.76 44.93 o 8 2 -21 59.26 141.64 119.50 o -14 0 -20 72.73 42.50 39.83 o -12 0 -20 51.02 24.04 33.03 o -10 0 -20 123.54 125.81 43.23 o -8 0 -20 357.08 365.53 122.17 o -6 0 -20 102.94 157.39 67.52 o -4 0 -20 75.71 18.22 32.30 o -2 0 -20 310.89 326.19 88.65 o 0 0 -20 136.04 120.22 54.40 o 2 0 -20 837.78 1046.56 338.09 o 4 0 -20 1.25 0.97 38.37 o 6 0 -20 225.74 212.03 111.24 o 8 0 -20 454.10 736.65 220.53 o 10 0 -20 169.49 397.59 136.01 o 12 0 -20 193.52 171.23 142.81 o 14 0 -20 83.31 -20.89 77.96 o -13 1 -20 39.12 32.50 32.77 o -11 1 -20 31.54 41.50 43.87 o -9 1 -20 114.95 86.47 39.71 o -7 1 -20 31.15 17.54 40.86 o -5 1 -20 311.67 393.68 124.84 o -3 1 -20 183.26 162.79 56.68 o -1 1 -20 140.25 97.55 76.44 o 1 1 -20 186.92 166.68 44.63 o 3 1 -20 689.67 865.76 117.31 o 5 1 -20 315.32 317.16 64.31 o 7 1 -20 126.37 16.97 49.43 o 9 1 -20 91.99 121.98 38.91 o 11 1 -20 136.48 169.45 90.96 o 13 1 -20 104.69 3.35 47.27 o -10 2 -20 65.36 62.27 33.93 o -8 2 -20 247.97 222.13 60.16 o -6 2 -20 63.21 44.32 38.37 o -4 2 -20 19.28 4.43 26.18 o -2 2 -20 92.13 45.26 30.80 o 0 2 -20 127.24 141.18 38.65 o 2 2 -20 64.30 59.76 25.91 o 4 2 -20 112.85 108.20 37.15 o 6 2 -20 117.62 107.39 43.14 o 8 2 -20 110.63 76.68 52.11 o 10 2 -20 255.73 177.86 77.57 o -5 3 -20 39.88 52.58 43.01 o -3 3 -20 195.57 210.99 107.60 o -1 3 -20 145.26 132.65 39.49 o 1 3 -20 247.01 205.14 48.95 o 3 3 -20 201.22 148.99 46.68 o 5 3 -20 181.50 142.73 44.10 o -15 1 -19 300.94 272.66 83.55 o -13 1 -19 153.61 127.67 54.39 o -11 1 -19 31.24 26.31 30.16 o -9 1 -19 9.02 4.45 20.43 o -7 1 -19 434.37 493.82 131.28 o -5 1 -19 1166.90 1269.44 175.14 o -3 1 -19 595.95 634.28 125.79 o -1 1 -19 100.37 124.36 35.03 o 1 1 -19 61.22 75.90 36.80 o 3 1 -19 90.92 64.55 39.71 o 5 1 -19 1202.47 1289.28 165.11 o 7 1 -19 1830.05 1928.90 263.54 o 9 1 -19 582.83 584.60 111.40 o 11 1 -19 1.17 -21.56 37.04 o 13 1 -19 114.66 74.32 56.69 o 15 1 -19 259.11 280.68 93.75 o -12 2 -19 364.68 508.87 160.18 o -10 2 -19 120.50 133.72 40.61 o -8 2 -19 2.93 -5.95 21.88 o -6 2 -19 91.85 92.89 42.30 o -4 2 -19 233.39 208.82 58.63 o -2 2 -19 322.94 336.57 82.99 o 0 2 -19 473.30 608.94 161.39 o 2 2 -19 125.78 148.07 52.67 o 4 2 -19 95.54 49.00 48.25 o 6 2 -19 247.34 198.77 55.07 o 8 2 -19 81.26 64.94 27.10 o 10 2 -19 28.06 38.55 24.47 o 12 2 -19 139.05 105.22 67.40 o 14 2 -19 141.59 120.46 68.73 o -9 3 -19 130.33 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o -5 3 -18 281.88 430.28 166.37 o -3 3 -18 227.07 211.67 56.71 o -1 3 -18 127.13 164.07 37.04 o 1 3 -18 776.91 772.78 112.70 o 3 3 -18 775.43 762.49 173.35 o 5 3 -18 412.24 313.99 117.55 o 7 3 -18 86.65 88.17 27.71 o 9 3 -18 97.89 99.88 44.79 o 11 3 -18 48.22 54.98 36.74 o -4 4 -18 42.87 55.06 24.18 o -2 4 -18 152.05 109.64 50.74 o 0 4 -18 20.26 55.39 23.30 o 2 4 -18 184.59 175.31 53.14 o 4 4 -18 64.94 33.30 19.07 o 6 4 -18 8.07 2.38 10.52 o -19 1 -17 150.47 107.22 38.55 o -17 1 -17 340.15 333.63 85.98 o -15 1 -17 324.92 390.62 124.84 o -13 1 -17 10.07 7.64 19.92 o -11 1 -17 104.47 116.38 42.43 o -9 1 -17 38.60 52.50 31.74 o -7 1 -17 201.96 172.20 31.66 o -5 1 -17 496.58 721.67 215.31 o -3 1 -17 864.17 911.60 137.17 o -1 1 -17 45.20 45.93 21.68 o 1 1 -17 301.33 244.59 46.03 o 3 1 -17 224.80 206.37 76.38 o 5 1 -17 87.70 97.97 46.97 o 7 1 -17 446.40 431.09 119.86 o 9 1 -17 283.40 375.42 85.49 o 11 1 -17 235.78 232.08 83.66 o 13 1 -17 672.30 645.76 171.56 o 15 1 -17 288.10 205.97 63.56 o 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673.27 123.04 o 12 2 -16 858.93 893.43 109.03 o 14 2 -16 25.71 43.32 22.50 o 16 2 -16 66.14 85.81 38.01 o 18 2 -16 238.02 180.81 57.08 o -15 3 -16 26.64 23.07 22.58 o -13 3 -16 80.58 81.91 35.81 o -11 3 -16 285.23 279.20 54.62 o -9 3 -16 566.42 669.76 92.34 o -7 3 -16 113.11 87.53 35.95 o -5 3 -16 308.66 345.85 77.89 o -3 3 -16 155.35 132.85 39.58 o -1 3 -16 103.66 134.00 42.26 o 1 3 -16 716.95 667.59 83.61 o 3 3 -16 226.14 166.26 67.51 o 5 3 -16 461.99 549.33 62.07 o 7 3 -16 510.10 545.60 97.58 o 9 3 -16 300.53 204.79 58.09 o 11 3 -16 68.19 70.82 39.05 o 13 3 -16 187.53 213.25 136.74 o 15 3 -16 60.70 123.87 56.59 o -10 4 -16 98.56 80.24 43.64 o -8 4 -16 298.99 276.89 51.16 o -6 4 -16 382.80 285.32 101.44 o -4 4 -16 392.47 333.52 81.38 o -2 4 -16 411.13 441.05 57.31 o 0 4 -16 183.39 157.72 34.04 o 2 4 -16 547.76 666.19 89.86 o 4 4 -16 488.62 546.34 59.00 o 6 4 -16 1006.01 1107.90 118.93 o 8 4 -16 498.11 492.56 166.86 o 10 4 -16 181.70 237.54 154.96 o -21 1 -15 14.31 32.92 22.01 o -19 1 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