#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017627.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_2017627_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 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.739 _cell_angle_gamma 90.000 _cell_length_a 14.0831 _cell_length_b 10.6487 _cell_length_c 5.7225 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8232 _[local]_cod_data_source_file sk3366Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa907 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.84 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 4 0 0 9.76 11.30 2.20 o 6 0 0 2005.96 1981.45 27.13 o 8 0 0 115.64 141.62 3.18 o 10 0 0 2079.19 2239.61 91.13 o 12 0 0 72.77 72.39 2.75 o 14 0 0 7.83 7.45 2.27 o 16 0 0 171.86 166.77 3.96 o 3 1 0 7503.92 7170.50 82.73 o 5 1 0 52.07 56.56 1.77 o 7 1 0 1507.10 1523.50 8.23 o 9 1 0 496.24 499.90 6.14 o 11 1 0 48.15 52.79 1.99 o 13 1 0 267.53 269.80 2.89 o 15 1 0 10.27 11.39 1.84 o 0 2 0 10504.48 10789.71 231.72 o 2 2 0 4.51 7.69 1.66 o 4 2 0 82.70 83.16 7.49 o 6 2 0 103.86 107.68 2.38 o 8 2 0 6.69 5.87 1.56 o 10 2 0 1217.73 1285.63 11.68 o 12 2 0 4.10 7.04 1.63 o 14 2 0 0.57 2.54 1.75 o 16 2 0 87.62 81.70 3.61 o 1 3 0 418.30 461.03 5.87 o 3 3 0 212.04 260.88 2.82 o 5 3 0 64.20 87.64 6.23 o 7 3 0 617.47 582.26 4.87 o 9 3 0 61.08 65.06 2.10 o 11 3 0 7.03 5.74 1.34 o 13 3 0 55.83 62.50 2.10 o 15 3 0 0.57 0.91 1.74 o 0 4 0 382.36 430.18 5.74 o 2 4 0 320.98 301.99 8.08 o 4 4 0 55.54 50.60 1.85 o 6 4 0 11.51 4.28 1.33 o 8 4 0 1.67 1.89 1.26 o 10 4 0 610.07 609.14 10.35 o 12 4 0 3.27 2.65 1.31 o 14 4 0 0.11 1.03 1.49 o 1 5 0 1740.41 1876.99 8.77 o 3 5 0 49.37 42.52 2.51 o 5 5 0 77.69 90.92 2.71 o 7 5 0 590.35 589.46 5.85 o 9 5 0 285.49 258.18 8.61 o 11 5 0 80.70 80.85 2.20 o 13 5 0 39.44 36.40 1.92 o 15 5 0 16.09 13.92 1.67 o 0 6 0 2200.72 2304.46 51.50 o 2 6 0 400.77 455.71 7.76 o 4 6 0 425.96 403.79 9.27 o 6 6 0 531.16 544.74 14.52 o 8 6 0 68.16 69.31 1.81 o 10 6 0 485.07 462.32 9.32 o 12 6 0 115.31 110.53 5.19 o 14 6 0 33.95 30.79 1.73 o 1 7 0 1046.75 1096.68 13.21 o 3 7 0 737.20 725.73 8.31 o 5 7 0 5.58 7.29 1.53 o 7 7 0 412.64 392.64 12.86 o 9 7 0 599.61 600.57 21.79 o 11 7 0 206.27 199.78 6.45 o 13 7 0 34.55 31.84 1.70 o 0 8 0 1520.19 1536.65 55.88 o 2 8 0 65.22 63.11 2.01 o 4 8 0 130.18 133.19 4.80 o 6 8 0 464.79 478.36 6.99 o 8 8 0 101.42 108.98 3.50 o 10 8 0 213.91 203.05 5.79 o 12 8 0 96.91 87.84 4.60 o 1 9 0 229.77 241.76 2.38 o 3 9 0 135.35 140.32 4.40 o 5 9 0 0.04 1.30 1.19 o 7 9 0 101.48 101.37 1.93 o 9 9 0 197.66 197.97 11.66 o 11 9 0 87.64 71.97 4.13 o 0 10 0 193.03 194.95 2.95 o 2 10 0 16.03 12.07 1.09 o 4 10 0 14.57 15.37 1.41 o 6 10 0 36.17 37.36 1.73 o 8 10 0 13.46 14.08 1.83 o 10 10 0 77.97 67.93 4.85 o 1 11 0 135.02 119.91 4.02 o 3 11 0 3.48 6.08 1.27 o 5 11 0 10.94 9.53 1.62 o 7 11 0 66.00 64.62 3.54 o 0 12 0 166.31 186.36 3.29 o 2 12 0 23.57 19.95 2.45 o 4 12 0 39.93 36.15 2.72 o 6 12 0 28.89 29.01 1.96 o -16 0 1 130.08 124.80 2.95 o -14 0 1 250.69 269.09 6.34 o -12 0 1 572.98 634.73 11.18 o -10 0 1 134.11 136.24 9.70 o -8 0 1 74.30 77.76 2.75 o -6 0 1 4755.83 4585.57 107.04 o -4 0 1 11201.09 11865.78 250.57 o -2 0 1 858.47 707.13 12.23 o 2 0 1 5470.76 5584.41 125.42 o 4 0 1 1788.28 1630.40 29.56 o 6 0 1 65.57 95.61 2.92 o 8 0 1 623.66 580.83 9.26 o 10 0 1 421.71 433.20 5.35 o 12 0 1 135.62 134.46 3.37 o 14 0 1 177.87 179.04 4.03 o -15 1 1 204.93 215.68 3.92 o -13 1 1 124.45 137.88 2.56 o -11 1 1 2.91 7.86 2.20 o -9 1 1 1562.73 1600.69 28.76 o -7 1 1 878.07 999.49 22.07 o -5 1 1 397.71 391.58 4.30 o -3 1 1 6590.87 5969.65 233.43 o -1 1 1 937.85 766.00 16.03 o 1 1 1 2052.29 2001.74 86.91 o 3 1 1 1049.11 1141.85 9.00 o 5 1 1 757.83 746.05 5.87 o 7 1 1 1948.29 1903.82 36.35 o 9 1 1 1.43 4.23 1.43 o 11 1 1 282.72 292.55 6.95 o 13 1 1 1.08 2.49 1.49 o 15 1 1 18.71 16.87 2.01 o -16 2 1 159.64 160.51 2.79 o -14 2 1 103.53 111.74 2.07 o -12 2 1 192.05 198.43 3.19 o -10 2 1 564.24 522.07 16.51 o -8 2 1 15.06 23.77 1.60 o -6 2 1 1134.70 1043.70 6.73 o -4 2 1 510.90 534.77 25.85 o -2 2 1 207.95 177.45 3.17 o 0 2 1 4059.36 4029.11 19.00 o 2 2 1 11.22 11.79 2.05 o 4 2 1 960.69 924.33 7.36 o 6 2 1 0.73 -0.74 1.62 o 8 2 1 90.42 96.77 3.21 o 10 2 1 447.25 483.81 4.05 o 12 2 1 38.21 43.95 1.94 o 14 2 1 79.96 81.88 3.47 o -15 3 1 65.70 73.90 2.25 o -13 3 1 261.66 252.82 2.74 o -11 3 1 13.67 12.12 1.41 o -9 3 1 302.35 268.93 7.77 o -7 3 1 217.91 215.48 2.80 o -5 3 1 344.45 352.22 4.04 o -3 3 1 1179.48 1234.62 15.40 o -1 3 1 3989.85 4302.45 48.98 o 1 3 1 1031.81 1027.50 22.06 o 3 3 1 49.66 65.43 2.42 o 5 3 1 11.77 12.37 1.67 o 7 3 1 1266.62 1352.26 11.45 o 9 3 1 45.28 40.96 1.52 o 11 3 1 73.10 74.22 3.30 o 13 3 1 6.71 6.46 1.76 o 15 3 1 1.97 2.31 1.64 o -16 4 1 120.84 118.82 2.65 o -14 4 1 32.70 33.27 1.73 o -12 4 1 80.61 76.02 2.86 o -10 4 1 863.64 849.24 31.25 o -8 4 1 128.82 113.92 2.14 o -6 4 1 122.26 120.52 3.49 o -4 4 1 422.14 489.89 8.20 o -2 4 1 839.05 848.79 11.66 o 0 4 1 2246.86 2271.39 18.70 o 2 4 1 48.72 66.71 2.06 o 4 4 1 496.07 525.09 4.57 o 6 4 1 67.97 63.55 1.92 o 8 4 1 83.46 73.64 1.48 o 10 4 1 332.38 345.44 15.62 o 12 4 1 8.48 13.04 1.82 o 14 4 1 35.77 35.81 2.08 o -15 5 1 139.33 132.46 6.12 o -13 5 1 100.28 85.82 1.89 o -11 5 1 3.04 3.99 1.53 o -9 5 1 304.71 284.33 2.86 o -7 5 1 196.54 220.96 7.76 o -5 5 1 1312.27 1322.39 11.67 o -3 5 1 207.24 230.88 4.26 o -1 5 1 460.84 537.37 3.91 o 1 5 1 1398.24 1572.83 29.75 o 3 5 1 1.08 1.66 1.24 o 5 5 1 272.37 245.32 2.91 o 7 5 1 588.29 592.74 9.03 o 9 5 1 43.37 44.06 1.69 o 11 5 1 184.67 184.37 3.85 o 13 5 1 2.55 2.80 1.63 o -14 6 1 44.74 42.32 1.52 o -12 6 1 240.99 247.99 6.00 o -10 6 1 244.01 225.88 8.66 o -8 6 1 413.24 401.88 9.97 o -6 6 1 174.29 153.37 2.49 o -4 6 1 38.80 37.69 1.52 o -2 6 1 1358.01 1386.49 7.51 o 0 6 1 618.88 655.09 10.40 o 2 6 1 770.46 767.16 13.59 o 4 6 1 218.53 226.49 4.64 o 6 6 1 67.16 65.29 1.37 o 8 6 1 557.74 507.48 18.54 o 10 6 1 115.55 115.39 2.21 o 12 6 1 39.11 44.08 1.77 o -13 7 1 3.81 1.96 1.32 o -11 7 1 11.03 11.52 1.35 o -9 7 1 452.31 453.64 19.88 o -7 7 1 0.38 2.33 1.60 o -5 7 1 1007.46 1049.95 10.35 o -3 7 1 184.91 174.03 2.56 o -1 7 1 74.75 56.65 2.21 o 1 7 1 796.17 807.67 10.19 o 3 7 1 5.17 8.30 0.97 o 5 7 1 840.90 866.86 14.86 o 7 7 1 177.02 178.30 3.19 o 9 7 1 20.63 22.35 1.50 o 11 7 1 282.75 269.49 13.40 o -12 8 1 213.14 195.72 4.73 o -10 8 1 88.23 85.65 4.91 o -8 8 1 150.48 159.08 2.35 o -6 8 1 242.27 231.81 6.62 o -4 8 1 70.34 68.37 1.93 o -2 8 1 448.30 430.43 9.13 o 0 8 1 541.66 575.98 11.11 o 2 8 1 578.29 610.31 7.98 o 4 8 1 53.92 48.83 1.48 o 6 8 1 91.40 90.64 1.91 o 8 8 1 421.11 393.93 16.33 o 10 8 1 48.89 48.20 1.85 o -11 9 1 7.35 6.97 1.33 o -9 9 1 222.34 222.75 11.40 o -7 9 1 18.39 20.53 1.45 o -5 9 1 225.83 236.16 6.16 o -3 9 1 220.49 241.45 4.57 o -1 9 1 22.20 21.41 1.41 o 1 9 1 259.24 251.96 3.10 o 3 9 1 46.24 53.07 1.55 o 5 9 1 189.64 183.37 5.71 o 7 9 1 102.44 101.60 6.27 o 9 9 1 36.06 31.42 1.81 o -10 10 1 153.50 144.47 8.59 o -8 10 1 17.43 15.94 1.40 o -6 10 1 83.56 84.96 2.56 o -4 10 1 32.49 31.78 1.65 o -2 10 1 100.04 97.21 1.60 o 0 10 1 340.68 345.07 11.94 o 2 10 1 14.34 15.63 1.47 o 4 10 1 47.62 52.74 1.66 o 6 10 1 67.96 62.19 4.00 o 8 10 1 44.12 35.24 1.90 o -9 11 1 62.82 69.97 3.89 o -7 11 1 56.71 50.87 2.52 o -5 11 1 110.00 94.59 4.22 o -3 11 1 69.95 77.60 1.60 o -1 11 1 109.99 93.58 4.10 o 1 11 1 198.12 190.58 4.30 o 3 11 1 7.33 6.96 1.35 o 5 11 1 6.19 5.77 1.79 o 7 11 1 133.49 134.98 7.12 o -6 12 1 39.43 42.40 2.26 o -4 12 1 3.26 0.82 1.25 o -2 12 1 112.81 105.28 5.34 o 0 12 1 101.43 100.82 3.10 o 2 12 1 18.20 16.92 1.30 o 4 12 1 80.47 91.09 2.07 o -16 0 2 0.41 5.66 3.13 o -14 0 2 76.16 88.46 3.02 o -12 0 2 286.93 288.14 10.00 o -10 0 2 699.51 797.98 6.58 o -8 0 2 35.20 28.38 2.38 o -6 0 2 299.34 296.58 6.66 o -4 0 2 1117.31 1073.78 13.63 o -2 0 2 58.15 67.43 4.20 o 2 0 2 1335.07 1271.41 18.34 o 4 0 2 44.43 49.60 2.60 o 6 0 2 92.09 95.31 3.19 o 8 0 2 218.66 212.37 4.32 o 10 0 2 95.68 100.24 4.07 o 12 0 2 100.33 107.80 7.79 o 14 0 2 57.43 58.01 3.12 o -17 1 2 56.13 58.90 2.31 o -15 1 2 362.64 379.29 7.69 o -13 1 2 73.84 76.10 2.58 o -11 1 2 31.12 25.68 1.53 o -9 1 2 718.15 689.83 4.89 o -7 1 2 2288.24 2247.56 23.21 o -5 1 2 422.81 382.31 4.89 o -3 1 2 2.80 4.96 2.24 o -1 1 2 167.07 175.34 5.97 o 1 1 2 649.49 602.48 8.23 o 3 1 2 1850.68 1975.67 41.91 o 5 1 2 362.59 327.82 3.88 o 7 1 2 63.94 60.63 2.06 o 9 1 2 46.55 52.08 1.85 o 11 1 2 200.64 208.00 3.05 o 13 1 2 108.22 107.36 2.97 o -16 2 2 38.11 39.19 1.76 o -14 2 2 199.03 208.09 4.73 o -12 2 2 333.82 325.68 13.17 o -10 2 2 15.95 25.83 1.64 o -8 2 2 674.74 606.61 4.31 o -6 2 2 618.68 548.10 14.64 o -4 2 2 254.42 237.03 3.82 o -2 2 2 1502.32 1466.61 25.56 o 0 2 2 38.51 26.67 3.07 o 2 2 2 1095.23 1066.53 24.67 o 4 2 2 832.16 838.71 7.68 o 6 2 2 15.09 24.95 2.39 o 8 2 2 301.18 298.92 3.87 o 10 2 2 0.66 3.29 1.71 o 12 2 2 140.85 147.95 2.52 o 14 2 2 73.30 73.11 2.74 o -15 3 2 385.38 385.57 4.87 o -13 3 2 52.10 49.34 2.76 o -11 3 2 139.57 143.71 4.39 o -9 3 2 632.61 595.92 15.92 o -7 3 2 176.72 178.83 3.08 o -5 3 2 3382.14 3499.38 67.52 o -3 3 2 410.82 413.62 6.60 o -1 3 2 0.15 4.81 1.74 o 1 3 2 3372.62 3460.97 18.71 o 3 3 2 610.25 650.06 31.51 o 5 3 2 486.37 444.69 15.84 o 7 3 2 482.68 478.11 5.16 o 9 3 2 47.84 53.56 2.36 o 11 3 2 247.64 255.24 3.82 o 13 3 2 13.08 15.77 2.03 o -16 4 2 91.89 85.26 2.50 o -14 4 2 350.06 338.38 3.36 o -12 4 2 166.08 168.73 4.98 o -10 4 2 126.48 121.76 2.54 o -8 4 2 1679.12 1738.71 25.67 o -6 4 2 265.58 246.73 3.39 o -4 4 2 268.20 257.80 2.98 o -2 4 2 2170.80 2283.10 23.79 o 0 4 2 45.19 51.00 1.51 o 2 4 2 1526.55 1485.45 25.15 o 4 4 2 688.88 679.21 17.31 o 6 4 2 8.27 10.95 1.58 o 8 4 2 351.64 354.71 4.34 o 10 4 2 17.63 17.17 2.45 o 12 4 2 200.92 203.12 5.00 o -15 5 2 195.35 184.46 11.31 o -13 5 2 28.53 24.97 2.02 o -11 5 2 204.68 216.38 7.81 o -9 5 2 91.67 100.20 2.10 o -7 5 2 138.78 132.90 3.01 o -5 5 2 1579.34 1635.99 69.48 o -3 5 2 81.68 85.06 2.16 o -1 5 2 140.29 108.69 2.73 o 1 5 2 572.15 622.49 8.32 o 3 5 2 314.90 321.57 8.82 o 5 5 2 553.84 533.74 7.46 o 7 5 2 128.30 130.79 2.79 o 9 5 2 69.33 68.78 2.18 o 11 5 2 99.76 100.28 4.17 o -14 6 2 173.02 162.29 9.04 o -12 6 2 9.85 10.17 1.36 o -10 6 2 6.67 6.99 1.06 o -8 6 2 606.06 607.77 17.22 o -6 6 2 0.01 1.79 1.16 o -4 6 2 327.81 283.82 5.48 o -2 6 2 39.60 38.87 1.55 o 0 6 2 31.53 34.90 1.56 o 2 6 2 1134.04 1190.22 12.95 o 4 6 2 0.76 0.88 1.62 o 6 6 2 11.74 10.12 1.43 o 8 6 2 148.40 146.54 5.13 o 10 6 2 0.80 2.51 1.33 o 12 6 2 162.62 161.34 6.68 o -13 7 2 5.14 5.68 1.33 o -11 7 2 35.77 33.69 1.33 o -9 7 2 13.60 11.49 1.04 o -7 7 2 257.92 242.71 4.07 o -5 7 2 216.43 204.45 5.09 o -3 7 2 18.04 34.18 1.66 o -1 7 2 176.42 175.61 3.31 o 1 7 2 1.15 3.70 2.67 o 3 7 2 94.69 89.57 1.81 o 5 7 2 348.68 343.74 3.71 o 7 7 2 1.83 2.14 1.52 o 9 7 2 47.83 48.83 1.69 o 11 7 2 22.41 24.57 2.27 o -12 8 2 24.95 22.21 1.49 o -10 8 2 0.14 0.80 1.18 o -8 8 2 256.83 250.69 7.66 o -6 8 2 25.83 28.48 2.59 o -4 8 2 297.05 277.52 10.11 o -2 8 2 4.82 4.90 1.15 o 0 8 2 81.10 102.91 3.20 o 2 8 2 863.54 864.02 9.80 o 4 8 2 6.47 5.71 1.42 o 6 8 2 0.61 2.29 1.27 o 8 8 2 89.03 77.95 3.23 o 10 8 2 0.02 -0.31 1.53 o -11 9 2 39.74 40.57 1.98 o -9 9 2 113.60 105.54 3.87 o -7 9 2 98.40 100.62 2.10 o -5 9 2 341.52 348.26 6.37 o -3 9 2 103.03 125.15 1.88 o -1 9 2 164.71 175.75 4.05 o 1 9 2 111.85 116.68 3.86 o 3 9 2 17.40 17.01 1.07 o 5 9 2 237.79 206.06 5.72 o 7 9 2 54.15 53.42 1.74 o 9 9 2 31.31 26.71 2.06 o -10 10 2 21.11 22.88 1.60 o -8 10 2 346.18 328.39 20.25 o -6 10 2 93.97 96.98 2.89 o -4 10 2 82.25 94.14 1.52 o -2 10 2 225.91 232.09 6.97 o 0 10 2 62.52 59.27 1.60 o 2 10 2 426.55 390.36 9.95 o 4 10 2 88.59 98.95 3.00 o 6 10 2 2.62 4.75 1.19 o -7 11 2 15.32 18.85 1.58 o -5 11 2 361.91 360.28 7.51 o -3 11 2 28.46 29.66 1.43 o -1 11 2 31.52 33.12 1.32 o 1 11 2 268.12 266.60 5.47 o 3 11 2 45.05 46.30 2.20 o 5 11 2 80.40 69.69 3.58 o -4 12 2 27.11 26.61 1.86 o -2 12 2 100.33 100.54 1.72 o 0 12 2 0.00 0.63 1.14 o 2 12 2 123.52 105.40 3.12 o -16 0 3 39.66 39.39 3.48 o -14 0 3 0.13 2.28 1.97 o -12 0 3 63.86 56.39 3.39 o -10 0 3 249.84 280.56 4.98 o -8 0 3 434.67 399.92 6.14 o -6 0 3 0.43 3.31 2.90 o -4 0 3 0.05 1.85 3.07 o -2 0 3 45.06 35.93 3.55 o 0 0 3 118.66 116.18 4.57 o 2 0 3 937.78 812.04 14.00 o 4 0 3 56.00 70.50 4.41 o 6 0 3 26.31 22.25 2.13 o 8 0 3 113.79 115.65 5.10 o 10 0 3 142.31 143.39 12.26 o 12 0 3 52.39 59.51 5.63 o -15 1 3 324.00 308.22 4.43 o -13 1 3 277.45 276.99 9.10 o -11 1 3 0.05 -0.78 1.62 o -9 1 3 77.33 67.56 3.05 o -7 1 3 397.49 394.66 7.99 o -5 1 3 560.25 574.40 10.12 o -3 1 3 264.23 243.31 6.00 o -1 1 3 62.88 34.87 2.53 o 1 1 3 205.78 178.98 3.28 o 3 1 3 267.44 297.30 6.50 o 5 1 3 127.32 119.62 2.76 o 7 1 3 98.46 118.47 2.87 o 9 1 3 46.29 52.09 2.50 o 11 1 3 61.88 58.14 2.61 o -16 2 3 35.11 32.84 1.95 o -14 2 3 148.97 161.35 4.97 o -12 2 3 0.56 1.00 1.42 o -10 2 3 398.51 380.73 5.78 o -8 2 3 1278.09 1255.56 34.07 o -6 2 3 193.41 195.99 3.17 o -4 2 3 169.90 154.14 3.38 o -2 2 3 147.93 151.15 5.49 o 0 2 3 873.11 899.58 9.28 o 2 2 3 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