#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015492.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_2015492_Fobs loop_ _publ_author_name 'Constable, Edwin C.' 'Gusmeroli, Deborah' 'Housecroft, Catherine E.' 'Neuburger, Markus' 'Schaffner, Silvia' _publ_section_title ; 1,4-Bis(triisopropylsilyl)buta-1,3-diyne and 1,4-bis(biphenyl-4-yl)buta-1,3-diyne ; _journal_coeditor_code GG3022 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o505 _journal_page_last o509 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 06-05-17 _audit_creation_method CRYSTALS _cell_angle_alpha 86.680(5) _cell_angle_beta 80.485(4) _cell_angle_gamma 78.542(4) _cell_length_a 7.2397(4) _cell_length_b 7.8151(5) _cell_length_c 10.9548(5) _[local]_cod_data_source_file gg3022Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 0.71 9.06 2.12 < 3 0 0 667.82 459.56 19.29 o 4 0 0 1404.04 1386.74 38.62 o 5 0 0 76.04 103.96 7.30 o 6 0 0 329.40 392.94 14.49 o 7 0 0 49.21 58.70 10.33 o 8 0 0 345.51 341.32 20.10 o 9 0 0 12.66 6.88 15.46 < -9 1 0 51.20 30.37 17.17 o -8 1 0 -3.47 15.76 12.50 < -7 1 0 199.68 234.75 13.81 o -6 1 0 85.55 63.56 9.40 o -5 1 0 713.07 707.85 23.20 o -4 1 0 140.08 137.43 7.64 o -3 1 0 35.84 30.02 4.04 o -2 1 0 4663.53 4253.46 118.68 o -1 1 0 3841.24 0.00 97.43 x 1 1 0 3774.18 0.00 95.68 x 2 1 0 14.31 49.64 2.11 o 3 1 0 1139.10 1047.22 30.94 o 4 1 0 290.61 319.45 10.50 o 5 1 0 162.70 166.09 8.68 o 6 1 0 97.46 87.57 8.75 o 7 1 0 325.87 343.91 15.73 o 8 1 0 -2.96 1.26 12.01 < 9 1 0 117.25 102.76 16.50 o -9 2 0 13.03 2.71 20.35 < -8 2 0 143.28 146.25 17.05 o -7 2 0 192.57 198.98 14.11 o -6 2 0 -0.59 0.09 7.76 < -5 2 0 0.06 0.45 7.62 < -4 2 0 2299.88 2106.03 62.03 o -3 2 0 419.82 437.25 13.91 o -2 2 0 3129.77 2943.42 80.95 o -1 2 0 2565.18 2272.02 66.20 o 0 2 0 5225.45 5643.56 132.16 o 1 2 0 1975.67 1779.18 50.84 o 2 2 0 -0.01 3.03 2.50 < 3 2 0 54.74 47.13 4.35 o 4 2 0 3680.77 3717.00 95.37 o 5 2 0 143.93 137.89 8.67 o 6 2 0 208.76 192.39 10.68 o 7 2 0 40.53 61.65 9.11 o 8 2 0 474.30 428.60 21.26 o 9 2 0 13.70 11.52 13.44 < 10 2 0 2.77 0.18 19.25 < -8 3 0 3.87 0.12 14.86 < -7 3 0 128.68 128.84 13.79 o -6 3 0 233.70 228.05 13.86 o -5 3 0 7.31 46.54 8.17 < -4 3 0 1348.90 1480.43 38.71 o -3 3 0 3263.32 3104.49 85.64 o -2 3 0 43.66 45.46 4.77 o -1 3 0 5231.27 5056.67 133.67 o 0 3 0 1030.80 895.08 27.83 o 1 3 0 2.10 6.58 2.19 < 2 3 0 2709.78 2099.27 70.00 o 3 3 0 253.54 229.40 9.45 o 4 3 0 229.91 227.87 9.73 o 5 3 0 560.49 542.46 18.92 o 6 3 0 81.30 89.64 8.41 o 7 3 0 637.04 628.69 22.30 o 8 3 0 10.47 5.68 12.35 < 9 3 0 10.25 6.74 16.01 < 10 3 0 22.80 12.64 22.63 < -8 4 0 22.00 41.77 18.60 < -7 4 0 9.94 13.53 15.80 < -6 4 0 1.20 8.40 9.49 < -5 4 0 57.28 86.18 9.06 o -4 4 0 415.39 343.17 16.16 o -3 4 0 1137.90 1251.25 33.26 o -2 4 0 0.21 3.34 5.31 < -1 4 0 2.76 14.78 4.47 < 0 4 0 2448.40 2099.15 63.99 o 1 4 0 1233.00 987.25 33.34 o 2 4 0 0.87 0.72 3.84 < 3 4 0 60.77 55.62 5.67 o 4 4 0 508.63 515.31 16.96 o 5 4 0 21.67 18.29 5.99 o 6 4 0 50.19 46.42 8.35 o 7 4 0 10.06 10.97 9.41 < 8 4 0 80.87 83.64 13.34 o 9 4 0 178.09 198.71 19.80 o -7 5 0 11.63 1.86 19.57 < -6 5 0 220.11 227.01 16.64 o -5 5 0 196.54 185.89 13.80 o -4 5 0 25.83 7.82 8.61 o -3 5 0 160.29 203.66 9.89 o -2 5 0 1037.51 962.71 30.79 o -1 5 0 69.05 53.00 6.62 o 0 5 0 545.52 612.00 17.24 o 1 5 0 292.47 226.29 10.66 o 2 5 0 697.98 630.59 20.81 o 3 5 0 880.06 794.82 25.83 o 4 5 0 327.30 371.45 13.07 o 5 5 0 657.01 659.79 21.48 o 6 5 0 25.17 18.56 8.82 < 7 5 0 4.31 3.41 9.62 < 8 5 0 192.57 184.45 15.40 o 9 5 0 57.76 42.63 19.89 < -7 6 0 226.51 268.60 26.20 o -6 6 0 2.58 2.74 16.48 < -5 6 0 43.50 54.31 12.91 o -4 6 0 73.99 71.30 10.14 o -3 6 0 135.92 141.70 10.85 o -2 6 0 14.50 15.88 6.64 < -1 6 0 430.12 405.78 15.55 o 0 6 0 40.10 16.06 6.08 o 1 6 0 1147.77 1198.78 32.45 o 2 6 0 439.03 416.21 15.11 o 3 6 0 321.11 367.09 12.27 o 4 6 0 447.21 446.94 17.03 o 5 6 0 63.96 86.78 8.90 o 6 6 0 12.94 11.49 9.22 < 7 6 0 150.15 143.89 14.33 o 8 6 0 15.66 18.22 17.31 < 9 6 0 96.22 91.71 22.59 o -6 7 0 57.18 56.61 21.56 < -5 7 0 1.19 1.55 14.30 < -4 7 0 54.68 75.22 13.35 o -3 7 0 1.88 0.00 11.81 < -2 7 0 135.45 123.96 11.58 o -1 7 0 3.31 0.19 7.93 < 0 7 0 68.81 98.55 8.06 o 1 7 0 15.73 33.03 6.13 < 2 7 0 199.76 201.96 10.94 o 3 7 0 -0.58 3.94 7.42 < 4 7 0 4.17 1.61 7.23 < 5 7 0 17.96 17.94 11.45 < 6 7 0 241.49 236.55 16.18 o 7 7 0 0.02 13.46 13.49 < 8 7 0 118.12 124.26 15.02 o -5 8 0 3.22 4.60 26.42 < -4 8 0 4.05 0.53 18.97 < -3 8 0 205.44 227.65 15.97 o -2 8 0 97.77 79.16 12.81 o -1 8 0 177.68 208.14 12.51 o 0 8 0 6.08 9.15 9.20 < 1 8 0 546.18 563.68 21.14 o 2 8 0 40.76 68.44 8.42 o 3 8 0 6.18 2.79 8.52 < 4 8 0 16.80 20.09 9.54 < 5 8 0 245.92 242.01 17.81 o 6 8 0 57.11 75.93 13.78 o 7 8 0 161.51 162.09 18.36 o 8 8 0 -10.61 6.20 13.57 < -4 9 0 -1.95 0.81 20.75 < -3 9 0 -11.29 3.28 18.55 < -2 9 0 27.60 35.06 14.38 < -1 9 0 172.33 157.52 16.23 o 0 9 0 94.21 121.58 14.28 o 1 9 0 52.31 31.23 13.52 o 2 9 0 24.52 16.04 12.19 < 3 9 0 69.71 57.19 13.86 o 4 9 0 35.39 21.31 14.10 < 5 9 0 1.85 13.19 13.88 < 6 9 0 89.48 103.90 19.26 o 7 9 0 -11.89 31.96 16.06 < -2 10 0 -8.54 8.17 17.55 < -1 10 0 -2.68 13.13 18.05 < 0 10 0 7.62 6.64 18.35 < 1 10 0 10.20 6.48 17.27 < 2 10 0 128.57 104.70 21.85 o 3 10 0 63.15 52.24 16.47 o 4 10 0 -4.22 7.85 18.93 < 5 10 0 94.86 95.48 22.71 o -5 -10 1 6.24 2.37 20.53 < -4 -10 1 103.32 100.84 19.43 o -3 -10 1 5.15 13.55 18.25 < -2 -10 1 100.09 107.58 19.82 o -1 -10 1 15.86 7.75 16.50 < 0 -10 1 11.03 1.68 19.45 < 1 -10 1 7.19 8.78 17.55 < 2 -10 1 50.17 56.36 18.89 < -7 -9 1 20.36 11.09 17.62 < -6 -9 1 16.57 16.60 16.79 < -5 -9 1 107.23 92.84 18.90 o -4 -9 1 14.98 12.81 12.11 < -3 -9 1 78.88 75.83 14.46 o -2 -9 1 66.67 39.36 14.21 o -1 -9 1 30.71 43.66 12.28 < 0 -9 1 3.37 7.04 13.46 < 1 -9 1 69.98 93.95 15.99 o 2 -9 1 150.75 171.91 17.86 o 3 -9 1 4.41 13.13 19.41 < 4 -9 1 15.17 3.52 21.11 < -7 -8 1 3.48 3.55 16.47 < -6 -8 1 393.01 353.34 22.17 o -5 -8 1 -4.14 10.21 12.77 < -4 -8 1 165.39 159.36 13.77 o -3 -8 1 88.01 76.20 9.81 o -2 -8 1 61.32 98.21 9.46 o -1 -8 1 252.50 256.99 13.81 o 0 -8 1 327.65 361.62 17.41 o 1 -8 1 -0.17 0.01 10.31 < 2 -8 1 387.92 404.93 19.61 o 3 -8 1 10.77 15.85 13.51 < 4 -8 1 -5.54 9.65 16.81 < 5 -8 1 25.34 28.22 22.82 < -8 -7 1 42.64 54.88 18.26 < -7 -7 1 87.03 79.13 15.33 o -6 -7 1 -4.70 0.30 10.83 < -5 -7 1 508.00 515.92 20.93 o -4 -7 1 82.42 90.37 9.71 o -3 -7 1 1.19 0.47 7.42 < -2 -7 1 27.60 34.72 7.65 o -1 -7 1 58.10 94.48 8.30 o 0 -7 1 40.97 24.64 7.82 o 1 -7 1 113.16 100.03 9.70 o 2 -7 1 14.00 29.81 8.44 < 3 -7 1 264.75 311.96 15.99 o 4 -7 1 -7.41 0.04 11.60 < 5 -7 1 -3.50 4.78 16.20 < 6 -7 1 5.77 4.30 19.26 < -9 -6 1 54.93 44.02 26.39 < -8 -6 1 71.01 82.13 15.71 o -7 -6 1 1.67 4.00 11.94 < -6 -6 1 241.73 240.64 14.84 o -5 -6 1 67.60 70.77 8.38 o -4 -6 1 67.08 75.25 6.72 o -3 -6 1 389.91 376.80 14.34 o -2 -6 1 1661.22 1680.64 45.65 o -1 -6 1 54.49 41.27 6.77 o 0 -6 1 80.62 70.38 7.22 o 1 -6 1 94.28 133.82 7.94 o 2 -6 1 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726.30 722.62 23.04 o 4 -4 1 3.82 2.47 6.21 < 5 -4 1 39.49 27.94 8.57 o 6 -4 1 582.86 559.34 24.28 o 7 -4 1 12.67 2.58 14.22 < 8 -4 1 -1.43 2.77 23.13 < -9 -3 1 142.27 129.97 18.22 o -8 -3 1 174.11 179.86 15.23 o -7 -3 1 155.88 166.74 11.08 o -6 -3 1 844.89 818.26 25.86 o -5 -3 1 1162.04 1157.14 33.11 o -4 -3 1 2256.58 2257.07 59.86 o -3 -3 1 285.46 259.58 9.93 o -2 -3 1 2.86 18.48 2.91 < -1 -3 1 516.98 373.06 15.09 o 0 -3 1 2637.80 2699.83 68.18 o 1 -3 1 798.19 962.31 22.58 o 2 -3 1 80.23 159.18 5.98 o 3 -3 1 645.94 653.20 20.42 o 4 -3 1 3112.16 2773.28 82.55 o 5 -3 1 512.56 437.91 19.30 o 6 -3 1 2.50 2.84 9.09 < 7 -3 1 74.24 65.56 13.23 o 8 -3 1 14.36 3.02 15.60 < 9 -3 1 -17.79 1.95 21.68 < -9 -2 1 9.59 8.59 18.31 < -8 -2 1 10.05 26.45 12.38 < -7 -2 1 577.98 570.36 21.30 o -6 -2 1 91.65 96.98 8.00 o -5 -2 1 2920.71 3183.30 76.97 o -4 -2 1 0.70 0.76 4.16 < -3 -2 1 654.07 575.86 19.02 o -2 -2 1 595.40 464.92 16.79 o -1 -2 1 5588.48 5952.29 141.42 o 0 -2 1 530.49 395.41 14.76 o 1 -2 1 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-2 2 1 17.39 33.60 3.58 o -1 2 1 16261.15 16084.81 410.15 o 0 2 1 8246.38 8734.62 208.60 o 1 2 1 13.01 14.48 1.90 o 2 2 1 514.50 506.36 14.92 o 3 2 1 1915.59 1970.21 50.66 o 4 2 1 798.35 760.02 23.04 o 5 2 1 404.61 394.17 14.36 o 6 2 1 25.82 35.54 6.08 o 7 2 1 418.48 368.37 17.46 o 8 2 1 32.24 41.01 10.91 o 9 2 1 86.55 77.77 17.34 o 10 2 1 19.41 9.16 20.76 < -8 3 1 38.42 51.59 16.67 < -7 3 1 186.10 185.00 15.00 o -6 3 1 0.62 0.71 9.87 < -5 3 1 1.55 0.02 7.74 < -4 3 1 237.76 291.61 10.79 o -3 3 1 4016.94 4163.73 104.65 o -2 3 1 797.64 709.83 23.42 o -1 3 1 28.64 26.62 3.81 o 0 3 1 5685.14 5247.44 144.63 o 1 3 1 26.96 11.35 2.83 o 2 3 1 103.65 38.79 4.92 o 3 3 1 1443.36 1517.25 39.17 o 4 3 1 341.41 297.65 12.52 o 5 3 1 814.59 832.21 25.13 o 6 3 1 28.96 26.47 7.57 o 7 3 1 55.86 66.10 10.03 o 8 3 1 290.83 299.79 17.13 o 9 3 1 1.85 0.02 15.44 < 10 3 1 -3.08 0.49 21.78 < -8 4 1 25.10 24.23 18.70 < -7 4 1 4.01 10.26 15.10 < -6 4 1 79.40 87.76 12.57 o -5 4 1 20.58 20.03 8.22 < -4 4 1 148.67 202.99 9.57 o -3 4 1 119.58 128.35 7.99 o -2 4 1 117.14 89.73 7.77 o -1 4 1 253.71 198.99 10.07 o 0 4 1 1611.62 1652.88 43.29 o 1 4 1 33.06 4.40 3.81 o 2 4 1 11.22 29.90 3.75 o 3 4 1 246.10 221.78 9.77 o 4 4 1 110.48 143.40 7.44 o 5 4 1 2.15 5.42 5.54 < 6 4 1 234.97 250.69 12.20 o 7 4 1 95.53 105.08 10.42 o 8 4 1 -8.76 3.49 13.31 < 9 4 1 16.39 0.20 15.77 < -7 5 1 28.39 52.84 21.76 < -6 5 1 22.07 18.16 12.70 < -5 5 1 314.21 381.27 16.71 o -4 5 1 385.70 475.51 16.96 o -3 5 1 45.83 41.82 7.55 o -2 5 1 5.73 0.13 5.90 < -1 5 1 13.25 8.25 5.87 < 0 5 1 485.08 396.02 16.04 o 1 5 1 2947.77 3005.00 77.12 o 2 5 1 174.65 132.10 8.27 o 3 5 1 519.97 575.77 17.18 o 4 5 1 79.28 128.75 7.44 o 5 5 1 202.50 237.81 10.83 o 6 5 1 83.78 90.43 9.09 o 7 5 1 17.64 11.15 9.71 < 8 5 1 7.81 0.18 11.75 < 9 5 1 153.53 139.21 19.02 o -7 6 1 26.94 44.39 18.90 < -6 6 1 119.55 136.12 19.62 o -5 6 1 3.98 12.75 14.77 < -4 6 1 317.34 349.20 16.74 o -3 6 1 13.42 37.23 7.90 < -2 6 1 125.83 90.96 9.90 o -1 6 1 -0.95 32.72 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