#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017628.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_2017628_Fobs loop_ _publ_author_name 'Meyer-Wegner, Frank' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; C---H···\p interactions in cocrystals of bis(trimethylsilyl)acetylene and diphenylacetylene with benzene ; _journal_coeditor_code SK3366 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o182 _journal_page_last o184 _journal_volume 66 _journal_year 2010 _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 99.741 _cell_angle_gamma 90.000 _cell_length_a 5.7078 _cell_length_b 9.0681 _cell_length_c 14.4212 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8237 _[local]_cod_data_source_file sk3366IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa930 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.04 _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 1 0 0 1.06 0.95 0.38 o 2 0 0 203.91 181.06 4.02 o 3 0 0 516.20 465.01 29.97 o 4 0 0 0.18 0.38 0.40 o 5 0 0 165.89 168.32 1.60 o 6 0 0 44.56 42.83 2.86 o 1 1 0 398.71 317.42 13.07 o 2 1 0 160.88 132.05 7.68 o 3 1 0 159.35 159.66 1.00 o 4 1 0 10.71 11.57 0.40 o 5 1 0 7.89 7.63 0.36 o 6 1 0 3.67 4.38 0.38 o 1 2 0 363.86 324.64 11.53 o 2 2 0 138.68 137.17 1.03 o 3 2 0 292.88 318.19 5.90 o 4 2 0 10.32 11.75 0.57 o 5 2 0 9.40 8.85 0.34 o 6 2 0 1.07 1.02 0.29 o 1 3 0 131.65 130.23 3.20 o 2 3 0 65.03 66.85 4.51 o 3 3 0 13.45 16.56 0.88 o 4 3 0 0.21 0.39 0.23 o 5 3 0 4.32 4.91 0.29 o 6 3 0 4.88 4.54 0.40 o 0 4 0 0.14 0.04 0.64 o 1 4 0 24.92 24.27 0.61 o 2 4 0 0.01 0.94 0.57 o 3 4 0 0.31 1.14 0.45 o 4 4 0 58.23 59.13 1.14 o 5 4 0 22.57 20.38 0.54 o 6 4 0 23.26 24.72 0.87 o 1 5 0 7.52 8.23 0.44 o 2 5 0 47.81 49.02 0.85 o 3 5 0 6.34 7.09 1.26 o 4 5 0 5.29 5.81 0.36 o 5 5 0 0.90 0.59 0.42 o 6 5 0 7.11 7.55 0.42 o 0 6 0 294.75 325.20 4.38 o 1 6 0 75.08 78.82 1.48 o 2 6 0 256.50 258.22 7.33 o 3 6 0 3.80 4.26 0.42 o 4 6 0 0.51 1.19 0.27 o 5 6 0 23.90 22.51 1.00 o 1 7 0 44.37 49.25 0.82 o 2 7 0 126.53 133.36 5.53 o 3 7 0 10.15 9.47 0.52 o 4 7 0 2.98 3.40 0.34 o 5 7 0 0.42 1.68 0.42 o 0 8 0 75.41 79.54 1.56 o 1 8 0 66.23 70.49 1.23 o 2 8 0 60.98 60.84 1.29 o 3 8 0 13.69 13.39 0.48 o 4 8 0 40.94 40.25 0.85 o 1 9 0 8.03 6.86 0.41 o 2 9 0 3.11 3.58 0.46 o 3 9 0 0.00 0.35 0.40 o 0 10 0 0.22 0.01 0.59 o 1 10 0 18.78 19.33 0.64 o 2 10 0 5.95 6.45 0.39 o -6 1 1 0.46 0.92 0.33 o -5 1 1 136.27 134.99 4.73 o -4 1 1 153.91 167.69 2.59 o -3 1 1 234.94 217.65 9.93 o -2 1 1 1168.73 1125.69 16.57 o -1 1 1 0.22 0.85 0.39 o 1 1 1 6894.98 7475.73 123.41 o 2 1 1 269.44 247.47 4.50 o 3 1 1 337.39 325.95 5.89 o 4 1 1 13.36 12.08 0.34 o 5 1 1 40.68 39.18 1.52 o 6 1 1 1.02 0.94 0.30 o -6 2 1 5.28 5.44 0.40 o -5 2 1 8.28 8.24 0.33 o -4 2 1 4.52 5.08 0.37 o -3 2 1 60.07 60.02 2.78 o -2 2 1 144.03 135.45 4.87 o -1 2 1 1250.23 1157.33 12.41 o 0 2 1 1952.51 1964.09 61.39 o 1 2 1 853.32 819.92 7.05 o 2 2 1 39.93 31.62 1.07 o 3 2 1 92.70 85.17 4.64 o 4 2 1 40.06 40.91 1.37 o 5 2 1 0.02 -0.03 0.30 o 6 2 1 0.08 0.28 0.36 o -6 3 1 8.68 9.07 0.37 o -5 3 1 0.95 1.09 0.31 o -4 3 1 33.01 33.24 1.23 o -3 3 1 81.75 85.35 2.58 o -2 3 1 810.07 867.84 18.16 o -1 3 1 29.18 25.19 2.90 o 0 3 1 1326.61 1385.18 31.79 o 1 3 1 7.57 6.18 0.49 o 2 3 1 0.28 0.22 0.25 o 3 3 1 0.11 0.36 0.26 o 4 3 1 94.61 93.80 2.65 o 5 3 1 13.43 13.33 0.53 o 6 3 1 7.14 6.85 0.41 o -6 4 1 1.60 1.93 0.37 o -5 4 1 0.29 0.43 0.25 o -4 4 1 1.25 0.99 0.28 o -3 4 1 2.05 3.27 0.40 o -2 4 1 31.09 29.94 1.18 o -1 4 1 74.32 70.67 0.98 o 0 4 1 208.05 210.02 2.23 o 1 4 1 36.07 33.03 2.22 o 2 4 1 146.54 148.20 2.76 o 3 4 1 74.25 75.76 0.96 o 4 4 1 1.50 1.45 0.29 o 5 4 1 1.26 0.99 0.29 o 6 4 1 0.60 1.65 0.33 o -6 5 1 13.76 12.47 0.49 o -5 5 1 12.37 12.70 0.48 o -4 5 1 32.42 30.63 1.87 o -3 5 1 13.32 11.79 0.82 o -2 5 1 0.00 0.18 0.25 o -1 5 1 30.43 34.59 0.69 o 0 5 1 586.54 640.35 6.50 o 1 5 1 3.91 3.31 0.37 o 2 5 1 17.43 17.74 0.75 o 3 5 1 288.34 293.74 1.76 o 4 5 1 10.54 11.97 0.53 o 5 5 1 5.28 4.49 0.36 o 6 5 1 7.15 5.97 0.62 o -5 6 1 0.38 0.64 0.35 o -4 6 1 116.39 108.61 4.42 o -3 6 1 36.51 39.02 1.42 o -2 6 1 186.48 198.12 2.03 o -1 6 1 0.87 0.73 0.45 o 0 6 1 36.27 44.51 0.86 o 1 6 1 122.16 125.96 3.93 o 2 6 1 10.31 10.88 0.38 o 3 6 1 390.29 397.84 15.07 o 4 6 1 4.21 3.27 0.40 o 5 6 1 1.40 1.63 0.38 o -5 7 1 0.45 0.59 0.36 o -4 7 1 0.38 0.74 0.33 o -3 7 1 35.15 38.69 0.58 o -2 7 1 6.74 6.33 0.35 o -1 7 1 6.35 5.50 0.41 o 0 7 1 30.89 33.79 0.66 o 1 7 1 110.92 116.92 3.60 o 2 7 1 27.18 29.95 0.73 o 3 7 1 188.84 184.80 3.74 o 4 7 1 0.05 0.50 0.28 o 5 7 1 18.85 20.32 0.63 o -4 8 1 20.46 17.10 0.66 o -3 8 1 1.29 2.09 0.35 o -2 8 1 267.98 278.29 4.94 o -1 8 1 15.86 17.19 0.79 o 0 8 1 0.04 0.18 0.36 o 1 8 1 244.10 264.91 2.49 o 2 8 1 1.13 1.50 0.34 o 3 8 1 94.82 93.37 2.93 o 4 8 1 18.34 19.49 0.51 o -3 9 1 9.89 7.38 0.47 o -2 9 1 86.24 91.94 2.94 o -1 9 1 0.02 0.14 0.36 o 0 9 1 1.66 1.96 0.42 o 1 9 1 10.42 11.52 0.61 o 2 9 1 51.20 47.78 3.61 o 3 9 1 0.01 0.37 0.33 o -2 10 1 27.62 24.07 0.71 o -1 10 1 5.41 5.45 0.52 o 0 10 1 11.69 12.25 0.61 o 1 10 1 15.05 15.47 0.84 o 2 10 1 18.56 16.81 0.63 o -6 0 2 40.65 40.02 0.82 o -5 0 2 55.51 58.33 2.97 o -4 0 2 73.64 71.19 5.22 o -3 0 2 128.72 136.21 2.19 o -2 0 2 35.89 31.35 0.78 o -1 0 2 3276.05 3478.77 77.80 o 1 0 2 866.47 792.70 6.86 o 2 0 2 134.44 124.06 2.70 o 3 0 2 77.34 73.12 4.39 o 4 0 2 283.48 266.18 6.55 o 5 0 2 39.85 35.98 0.70 o 6 0 2 1.04 0.73 0.52 o -6 1 2 8.48 8.73 0.35 o -5 1 2 7.23 7.16 0.43 o -4 1 2 12.60 13.19 0.86 o -3 1 2 67.51 74.68 0.74 o -2 1 2 106.13 87.44 2.68 o -1 1 2 383.77 318.79 13.21 o 0 1 2 256.83 218.44 5.11 o 1 1 2 1154.53 1060.93 33.98 o 2 1 2 351.30 333.55 7.16 o 3 1 2 0.55 0.59 0.25 o 4 1 2 169.51 163.10 4.82 o 5 1 2 0.94 0.68 0.29 o 6 1 2 0.11 0.20 0.31 o -6 2 2 28.17 27.09 0.75 o -5 2 2 4.16 5.80 0.39 o -4 2 2 1.99 2.38 0.26 o -3 2 2 9.10 7.96 0.32 o -2 2 2 5.77 6.09 0.36 o -1 2 2 15.30 12.55 0.43 o 0 2 2 553.06 524.47 8.46 o 1 2 2 5912.77 6435.54 94.22 o 2 2 2 4.14 4.80 0.30 o 3 2 2 235.17 250.24 4.10 o 4 2 2 92.18 90.16 3.17 o 5 2 2 66.12 68.79 1.61 o 6 2 2 3.08 4.69 0.36 o -6 3 2 0.39 0.63 0.38 o -5 3 2 1.79 1.72 0.35 o -4 3 2 18.13 18.39 0.41 o -3 3 2 11.48 13.62 0.51 o -2 3 2 427.45 425.42 6.17 o -1 3 2 19.57 17.79 0.61 o 0 3 2 110.98 105.72 1.53 o 1 3 2 860.44 822.15 30.42 o 2 3 2 17.90 16.51 0.49 o 3 3 2 121.91 123.14 3.68 o 4 3 2 42.19 39.20 1.40 o 5 3 2 9.13 8.84 0.32 o 6 3 2 0.94 1.29 0.39 o -6 4 2 10.22 10.20 0.40 o -5 4 2 18.20 17.48 0.46 o -4 4 2 0.97 0.52 0.25 o -3 4 2 150.03 149.04 5.29 o -2 4 2 13.30 13.43 0.39 o -1 4 2 158.55 159.89 2.73 o 0 4 2 1.38 1.39 0.48 o 1 4 2 2128.44 2353.04 56.78 o 2 4 2 73.89 77.43 1.50 o 3 4 2 132.76 128.76 3.69 o 4 4 2 41.66 44.51 1.87 o 5 4 2 7.66 7.83 0.42 o 6 4 2 0.76 0.85 0.32 o -6 5 2 9.86 9.78 0.51 o -5 5 2 8.73 8.49 0.40 o -4 5 2 0.80 0.91 0.27 o -3 5 2 42.31 44.55 0.70 o -2 5 2 9.73 7.22 0.34 o -1 5 2 295.46 297.68 5.74 o 0 5 2 1.34 2.58 0.40 o 1 5 2 13.83 16.45 0.60 o 2 5 2 178.35 196.38 2.64 o 3 5 2 51.65 56.62 0.80 o 4 5 2 131.52 128.71 2.64 o 5 5 2 13.11 13.24 0.46 o -5 6 2 2.39 3.24 0.44 o -4 6 2 4.87 5.40 0.36 o -3 6 2 2.67 3.12 0.37 o -2 6 2 19.04 16.37 0.82 o -1 6 2 4.04 4.33 0.48 o 0 6 2 92.48 107.07 1.85 o 1 6 2 40.95 45.54 3.38 o 2 6 2 17.05 17.34 0.70 o 3 6 2 0.61 0.57 0.34 o 4 6 2 35.18 34.17 0.71 o 5 6 2 1.64 2.18 0.37 o -5 7 2 1.91 2.63 0.42 o -4 7 2 68.66 68.26 1.88 o -3 7 2 71.46 71.17 3.62 o -2 7 2 119.98 127.11 1.10 o -1 7 2 237.82 251.18 4.47 o 0 7 2 37.92 40.01 1.02 o 1 7 2 5.62 6.58 0.63 o 2 7 2 49.87 52.79 2.39 o 3 7 2 40.11 40.22 0.67 o 4 7 2 49.76 46.44 0.70 o 5 7 2 0.48 0.86 0.34 o -4 8 2 3.33 3.17 0.46 o -3 8 2 45.91 47.23 0.71 o -2 8 2 44.59 43.36 1.45 o -1 8 2 34.97 39.74 0.78 o 0 8 2 3.02 3.36 0.44 o 1 8 2 13.55 13.75 0.56 o 2 8 2 7.84 7.61 0.41 o 3 8 2 4.23 3.80 0.36 o 4 8 2 0.45 0.56 0.31 o -3 9 2 8.38 8.11 0.46 o -2 9 2 5.00 5.97 0.80 o -1 9 2 106.59 111.98 2.60 o 0 9 2 36.82 40.58 1.64 o 1 9 2 8.77 9.88 0.53 o 2 9 2 27.06 26.99 1.84 o 3 9 2 2.48 2.93 0.42 o -2 10 2 9.13 7.79 0.49 o -1 10 2 97.32 99.67 4.07 o 0 10 2 2.87 2.74 0.57 o 1 10 2 6.48 5.62 0.60 o 2 10 2 0.98 1.08 0.46 o -6 1 3 74.28 75.21 2.14 o -5 1 3 92.75 93.26 3.85 o -4 1 3 2.92 4.52 0.29 o -3 1 3 71.22 71.01 3.46 o -2 1 3 164.16 149.06 3.96 o -1 1 3 1904.38 1782.41 55.64 o 1 1 3 2.98 3.64 0.38 o 2 1 3 515.44 487.90 18.41 o 3 1 3 0.48 0.79 0.31 o 4 1 3 0.83 1.83 0.27 o 5 1 3 0.00 0.53 0.26 o 6 1 3 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6 4 3 8.44 6.83 0.39 o -6 5 3 0.06 0.57 0.36 o -5 5 3 0.03 -0.16 0.37 o -4 5 3 4.31 4.55 0.32 o -3 5 3 41.36 42.40 0.76 o -2 5 3 65.74 76.25 0.87 o -1 5 3 40.39 36.94 1.04 o 0 5 3 1.93 1.98 0.45 o 1 5 3 119.38 111.50 8.67 o 2 5 3 9.94 14.04 0.68 o 3 5 3 16.15 15.61 0.97 o 4 5 3 86.60 81.48 0.83 o 5 5 3 9.69 9.80 0.56 o -5 6 3 8.03 7.37 0.48 o -4 6 3 2.40 2.59 0.32 o -3 6 3 1.92 1.54 0.34 o -2 6 3 68.10 62.20 3.24 o -1 6 3 10.22 9.88 0.46 o 0 6 3 21.94 25.25 0.62 o 1 6 3 33.78 37.52 0.83 o 2 6 3 72.97 71.59 3.27 o 3 6 3 81.70 82.10 1.56 o 4 6 3 2.06 1.96 0.45 o 5 6 3 2.17 1.65 0.34 o -5 7 3 1.24 1.06 0.45 o -4 7 3 60.57 63.09 0.77 o -3 7 3 27.41 27.15 0.58 o -2 7 3 58.75 61.77 1.31 o -1 7 3 24.94 26.25 0.69 o 0 7 3 16.77 20.55 0.56 o 1 7 3 14.02 15.36 0.92 o 2 7 3 21.07 23.09 0.56 o 3 7 3 8.50 7.12 0.36 o 4 7 3 2.80 2.42 0.36 o -4 8 3 15.26 18.24 0.48 o -3 8 3 0.12 0.46 0.36 o -2 8 3 0.77 1.30 0.40 o -1 8 3 3.78 3.66 0.44 o 0 8 3 9.97 8.91 0.48 o 1 8 3 56.29 51.79 1.59 o 2 8 3 0.72 0.80 0.29 o 3 8 3 14.89 14.69 0.52 o 4 8 3 0.00 0.55 0.38 o -3 9 3 10.27 11.24 0.61 o -2 9 3 13.26 13.00 0.53 o -1 9 3 54.54 56.68 3.64 o 0 9 3 7.43 6.69 0.51 o 1 9 3 14.48 15.76 0.52 o 2 9 3 21.23 20.20 1.16 o 3 9 3 0.69 0.48 0.43 o -2 10 3 0.16 0.62 0.44 o -1 10 3 52.02 54.61 3.52 o 0 10 3 2.24 2.59 0.58 o 1 10 3 44.83 41.75 1.48 o 2 10 3 11.40 10.91 0.49 o -6 0 4 14.66 15.40 1.30 o -5 0 4 17.22 19.51 0.79 o -4 0 4 6.14 6.36 0.34 o -3 0 4 148.26 161.26 10.12 o -2 0 4 26.98 26.92 1.67 o -1 0 4 1980.66 1834.89 12.25 o 1 0 4 610.46 584.31 25.42 o 2 0 4 47.25 43.15 0.88 o 3 0 4 1.98 2.72 0.42 o 4 0 4 199.78 202.34 1.72 o 5 0 4 6.93 7.85 0.83 o 6 0 4 64.58 72.70 2.90 o -6 1 4 0.15 -0.06 0.35 o -5 1 4 52.76 56.24 1.45 o -4 1 4 0.32 0.66 0.26 o -3 1 4 1.88 2.40 0.31 o -2 1 4 1.69 1.52 0.35 o -1 1 4 314.22 282.81 8.12 o 0 1 4 329.41 287.36 7.29 o 1 1 4 542.94 485.44 27.66 o 2 1 4 28.71 25.96 0.78 o 3 1 4 122.57 126.43 0.99 o 4 1 4 4.22 5.63 0.33 o 5 1 4 42.05 41.63 1.28 o 6 1 4 0.16 0.23 0.29 o 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