#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/49/2234930.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_2234930_Fobs loop_ _publ_author_name 'Schollmeyer, Dieter' 'Detert, Heiner' _publ_section_title ; Decachlorohexa-1,5-diene ; _journal_coeditor_code BT5907 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1685 _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 93.858 _cell_angle_gamma 90.000 _cell_length_a 12.8936 _cell_length_b 6.7051 _cell_length_c 15.3753 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7571 _[local]_cod_data_source_file bt5907Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' detert1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.08 _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 7262.35 8884.28 359.36 o 3 0 0 234.86 209.28 4.58 o 4 0 0 230.42 207.02 3.69 o 5 0 0 1213.67 1200.00 20.35 o 6 0 0 2479.40 2677.48 35.19 o 7 0 0 3689.22 3920.72 23.24 o 8 0 0 121.48 125.89 3.61 o 9 0 0 4137.43 3973.87 121.82 o 10 0 0 508.98 524.48 5.72 o 11 0 0 154.34 153.67 2.05 o 12 0 0 119.86 141.23 6.08 o 13 0 0 2061.65 2160.00 27.09 o 14 0 0 2231.77 2403.96 35.50 o 15 0 0 40.07 53.48 3.78 o 16 0 0 3.27 4.69 1.78 o 1 1 0 1372.64 1508.32 62.38 o 2 1 0 2365.03 2587.43 47.58 o 3 1 0 992.12 1066.83 17.57 o 4 1 0 1181.12 1258.88 21.63 o 5 1 0 7833.51 8219.94 167.89 o 6 1 0 4440.56 4862.17 65.64 o 7 1 0 587.33 464.79 6.82 o 8 1 0 100.18 111.84 2.45 o 9 1 0 31.45 41.98 1.37 o 10 1 0 1617.29 1524.93 16.37 o 11 1 0 209.03 218.35 3.39 o 12 1 0 17.46 19.28 1.61 o 13 1 0 0.02 -1.41 1.41 o 14 1 0 401.07 380.21 3.80 o 15 1 0 84.90 79.90 1.54 o 16 1 0 273.62 289.75 2.40 o 0 2 0 237.39 253.34 10.64 o 1 2 0 597.53 607.04 12.98 o 2 2 0 1266.43 1209.89 24.19 o 3 2 0 162.48 161.28 2.77 o 4 2 0 705.68 720.53 18.01 o 5 2 0 6363.81 6566.12 86.51 o 6 2 0 5849.11 6180.39 124.99 o 7 2 0 5272.80 4970.56 86.52 o 8 2 0 3729.97 3594.76 110.64 o 9 2 0 162.37 148.28 3.43 o 10 2 0 607.77 633.07 8.79 o 11 2 0 300.42 285.87 2.56 o 12 2 0 245.87 256.73 2.77 o 13 2 0 17.71 12.75 1.66 o 14 2 0 118.42 124.35 2.35 o 15 2 0 42.95 56.52 2.17 o 16 2 0 173.59 160.22 3.44 o 1 3 0 12039.29 12988.68 356.53 o 2 3 0 0.62 1.97 1.32 o 3 3 0 229.59 247.95 4.27 o 4 3 0 10047.32 10076.83 213.35 o 5 3 0 453.16 415.66 7.37 o 6 3 0 204.33 164.41 4.81 o 7 3 0 448.92 449.95 9.39 o 8 3 0 400.28 384.76 7.61 o 9 3 0 2319.06 2245.46 36.78 o 10 3 0 134.89 144.23 3.45 o 11 3 0 205.61 185.09 3.60 o 12 3 0 90.28 100.19 1.92 o 13 3 0 201.24 236.48 3.01 o 14 3 0 380.91 380.64 3.90 o 15 3 0 69.85 69.35 1.43 o 0 4 0 3534.94 3614.81 114.25 o 1 4 0 7777.33 7826.52 137.76 o 2 4 0 3.75 9.90 1.94 o 3 4 0 125.89 122.43 4.05 o 4 4 0 188.62 180.28 7.33 o 5 4 0 3624.47 3627.36 60.89 o 6 4 0 57.54 53.16 1.59 o 7 4 0 3503.38 3391.57 54.85 o 8 4 0 847.41 857.14 16.29 o 9 4 0 198.50 191.78 5.29 o 10 4 0 29.38 42.31 1.53 o 11 4 0 522.57 502.72 7.66 o 12 4 0 1444.40 1415.72 19.26 o 13 4 0 53.88 48.70 2.03 o 14 4 0 23.53 22.17 1.71 o 15 4 0 10.50 15.38 1.32 o 1 5 0 437.04 424.95 13.92 o 2 5 0 498.37 455.40 11.33 o 3 5 0 1803.84 1825.85 45.76 o 4 5 0 0.10 6.55 2.29 o 5 5 0 0.15 -0.53 1.34 o 6 5 0 4139.11 4080.02 48.50 o 7 5 0 7.92 6.40 1.57 o 8 5 0 2334.30 2280.60 34.53 o 9 5 0 22.64 26.69 1.33 o 10 5 0 104.35 98.16 2.61 o 11 5 0 506.54 549.75 9.46 o 12 5 0 156.01 164.09 3.86 o 13 5 0 23.30 28.21 1.51 o 14 5 0 107.48 112.14 3.60 o 0 6 0 11.52 12.00 1.98 o 1 6 0 142.55 144.38 2.69 o 2 6 0 98.53 109.15 3.33 o 3 6 0 10.62 16.09 1.60 o 4 6 0 156.36 161.78 3.31 o 5 6 0 335.36 293.77 7.05 o 6 6 0 1099.89 1068.91 18.80 o 7 6 0 295.41 279.86 4.75 o 8 6 0 325.66 296.17 6.75 o 9 6 0 0.34 0.15 1.28 o 10 6 0 2.08 7.05 1.25 o 11 6 0 223.64 223.07 3.45 o 12 6 0 9.28 17.39 2.48 o 1 7 0 1.50 9.63 1.38 o 2 7 0 22.31 20.70 1.59 o 3 7 0 1753.42 1841.90 36.99 o 4 7 0 18.15 14.06 1.63 o 5 7 0 3.64 1.05 1.61 o 6 7 0 4.47 2.90 1.46 o 7 7 0 50.39 51.24 1.79 o 8 7 0 427.81 442.41 8.87 o 9 7 0 149.65 149.92 2.85 o 10 7 0 116.57 113.47 2.23 o 0 8 0 126.40 133.78 2.79 o 1 8 0 25.78 34.33 1.83 o 2 8 0 22.90 36.69 1.56 o 3 8 0 411.35 435.16 4.41 o 4 8 0 80.72 95.04 2.51 o 5 8 0 595.83 609.11 15.85 o 6 8 0 47.70 43.57 1.89 o 7 8 0 966.39 918.34 13.18 o -16 1 1 7.75 7.62 1.29 o -15 1 1 544.59 557.60 7.86 o -14 1 1 1627.70 1549.78 10.62 o -13 1 1 20.62 18.16 1.49 o -12 1 1 75.58 83.29 1.34 o -11 1 1 126.04 113.44 1.80 o -10 1 1 525.02 530.86 8.37 o -9 1 1 1216.03 1163.34 12.39 o -8 1 1 186.51 182.89 2.44 o -7 1 1 2623.40 2578.27 45.18 o -6 1 1 873.68 807.22 11.71 o -5 1 1 3119.41 3085.34 54.54 o -4 1 1 16798.86 17434.87 468.37 o -3 1 1 3226.22 3306.70 109.43 o -2 1 1 5435.22 5701.89 103.96 o -1 1 1 214.28 220.88 10.38 o 0 1 1 4254.58 4889.05 139.75 o 1 1 1 3246.91 3676.87 30.81 o 2 1 1 404.62 481.43 6.68 o 3 1 1 340.36 397.31 2.98 o 5 1 1 7464.08 8071.56 71.21 o 6 1 1 299.40 362.79 4.52 o 7 1 1 85.98 108.21 1.73 o 8 1 1 703.04 714.09 11.25 o 9 1 1 2422.46 2425.65 19.13 o 10 1 1 4311.04 4067.95 16.87 o 11 1 1 25.41 27.41 1.43 o 12 1 1 241.26 258.02 2.20 o 13 1 1 301.85 298.61 3.51 o 14 1 1 223.08 217.08 1.72 o 15 1 1 53.06 64.73 2.44 o 16 1 1 204.01 224.56 2.04 o -16 2 1 13.19 13.64 1.65 o -15 2 1 32.10 27.88 2.44 o -14 2 1 269.68 264.70 2.07 o -13 2 1 935.63 1017.97 11.96 o -12 2 1 0.70 0.15 1.24 o -11 2 1 1438.58 1410.66 17.62 o -10 2 1 1500.31 1510.73 37.05 o -9 2 1 339.31 338.26 5.28 o -8 2 1 424.51 427.58 4.69 o -7 2 1 10.81 10.17 1.79 o -6 2 1 4511.94 4649.19 83.19 o -5 2 1 671.52 678.26 14.50 o -4 2 1 2321.87 2427.66 70.25 o -3 2 1 611.96 582.32 11.20 o -2 2 1 1329.91 1229.12 32.04 o 1 2 1 9163.79 10076.11 212.04 o 2 2 1 490.32 519.90 9.04 o 3 2 1 27.06 30.30 2.43 o 4 2 1 804.56 853.97 12.29 o 5 2 1 3286.76 3370.29 68.41 o 6 2 1 3229.98 3317.28 43.60 o 7 2 1 2908.16 3053.45 78.26 o 8 2 1 2012.28 1938.54 38.38 o 9 2 1 5341.17 5123.11 95.54 o 10 2 1 0.01 4.90 1.39 o 11 2 1 267.77 268.47 2.99 o 12 2 1 444.40 456.85 6.30 o 13 2 1 73.07 67.38 1.96 o 14 2 1 207.81 257.75 2.86 o 15 2 1 0.77 4.16 1.34 o 16 2 1 11.21 14.73 2.40 o -16 3 1 33.66 26.59 1.56 o -15 3 1 158.61 152.23 2.51 o -14 3 1 2.55 0.42 1.82 o -13 3 1 424.95 393.70 4.84 o -12 3 1 268.79 277.18 3.68 o -11 3 1 3714.50 3672.25 51.25 o -10 3 1 175.76 151.68 3.79 o -9 3 1 221.89 235.21 6.05 o -8 3 1 48.69 40.25 1.43 o -7 3 1 587.96 547.72 11.26 o -6 3 1 1906.95 1906.32 47.56 o -5 3 1 1137.04 1112.01 23.42 o -4 3 1 30.62 36.67 3.95 o -3 3 1 1237.22 1234.79 28.71 o -2 3 1 465.47 452.62 14.15 o -1 3 1 133.59 177.34 7.48 o 0 3 1 165.38 155.26 4.21 o 1 3 1 580.47 563.83 10.09 o 2 3 1 1961.43 1894.29 37.33 o 3 3 1 21895.08 22607.56 477.39 o 4 3 1 138.87 132.07 3.12 o 5 3 1 7249.74 7130.44 69.88 o 6 3 1 585.18 540.95 9.74 o 7 3 1 1509.66 1531.42 12.19 o 8 3 1 960.58 945.82 15.96 o 9 3 1 155.88 165.79 3.86 o 10 3 1 6.64 8.19 1.37 o 11 3 1 2.36 5.46 1.45 o 12 3 1 644.51 619.83 6.35 o 13 3 1 0.84 2.67 1.46 o 14 3 1 108.06 102.26 1.93 o 15 3 1 0.25 1.18 1.51 o -15 4 1 12.44 21.97 1.36 o -14 4 1 0.11 -0.17 1.19 o -13 4 1 79.65 65.94 2.03 o -12 4 1 0.59 1.17 1.32 o -11 4 1 96.41 105.65 2.04 o -10 4 1 22.93 20.40 1.92 o -9 4 1 25.09 26.77 1.63 o -8 4 1 1440.79 1456.35 37.16 o -7 4 1 2010.31 1877.77 35.15 o -6 4 1 422.78 375.45 10.37 o -5 4 1 4559.21 4507.00 83.13 o -4 4 1 103.86 120.15 2.56 o -3 4 1 46.38 51.31 2.65 o -2 4 1 2890.07 2922.84 87.58 o -1 4 1 44.83 76.29 14.19 o 0 4 1 2840.58 2908.32 54.56 o 1 4 1 679.46 707.99 15.07 o 2 4 1 1083.18 1076.97 30.24 o 3 4 1 59.71 52.56 2.43 o 4 4 1 130.25 112.04 2.69 o 5 4 1 47.74 50.18 3.19 o 6 4 1 1372.53 1350.31 22.96 o 7 4 1 512.23 523.52 9.96 o 8 4 1 670.69 665.50 9.95 o 9 4 1 30.60 29.04 1.67 o 10 4 1 552.44 577.52 10.26 o 11 4 1 164.67 130.18 2.76 o 12 4 1 461.82 470.12 4.47 o 13 4 1 782.75 829.26 11.58 o 14 4 1 9.65 7.70 1.55 o 15 4 1 5.54 2.97 1.40 o -14 5 1 15.15 15.29 1.45 o -13 5 1 95.92 92.31 2.34 o -12 5 1 30.91 41.76 1.86 o -11 5 1 26.19 25.18 1.46 o -10 5 1 37.43 40.27 1.72 o -9 5 1 709.99 726.37 13.68 o -8 5 1 74.22 78.41 2.16 o -7 5 1 63.91 80.09 1.76 o -6 5 1 1352.49 1320.91 23.32 o -5 5 1 155.21 144.30 2.07 o -4 5 1 1025.46 978.42 26.95 o -3 5 1 4335.20 4293.00 98.85 o -2 5 1 1645.00 1595.12 36.90 o -1 5 1 27.24 18.99 1.64 o 0 5 1 3408.48 3268.08 73.54 o 1 5 1 10.00 19.26 3.43 o 2 5 1 64.56 74.70 1.70 o 3 5 1 1226.69 1183.27 29.12 o 4 5 1 208.59 211.33 6.41 o 5 5 1 25.06 23.82 1.33 o 6 5 1 1287.42 1260.69 18.11 o 7 5 1 11.92 12.12 1.62 o 8 5 1 1806.81 1783.19 15.10 o 9 5 1 6.28 5.08 1.31 o 10 5 1 121.87 116.95 2.98 o 11 5 1 1056.90 1030.32 10.64 o 12 5 1 268.72 235.22 3.99 o 13 5 1 25.99 47.59 1.91 o -12 6 1 72.98 72.14 1.71 o -11 6 1 671.77 692.92 8.34 o -10 6 1 684.00 718.34 12.80 o -9 6 1 97.00 99.71 2.41 o -8 6 1 119.69 117.57 3.10 o -7 6 1 840.91 801.59 15.72 o -6 6 1 1483.63 1436.07 27.66 o -5 6 1 559.66 537.96 16.46 o -4 6 1 383.32 361.80 12.25 o -3 6 1 50.21 67.70 1.68 o -2 6 1 200.35 200.52 4.68 o -1 6 1 3017.81 3020.53 74.38 o 0 6 1 63.32 60.75 1.64 o 1 6 1 112.71 132.29 2.92 o 2 6 1 1120.21 1224.77 28.25 o 3 6 1 182.92 163.92 4.01 o 4 6 1 161.22 172.68 3.86 o 5 6 1 199.87 195.35 4.96 o 6 6 1 1200.16 1182.25 24.82 o 7 6 1 1800.39 1783.32 34.65 o 8 6 1 20.86 23.14 1.47 o 9 6 1 6.83 7.98 1.26 o 10 6 1 2.71 2.42 1.24 o 11 6 1 12.59 20.96 2.03 o 12 6 1 402.62 384.12 3.49 o -10 7 1 61.54 61.93 2.18 o -9 7 1 7.07 8.20 2.19 o -8 7 1 634.18 592.89 8.28 o -7 7 1 298.56 284.50 10.91 o -6 7 1 0.01 -1.43 1.43 o -5 7 1 2.63 8.09 1.39 o -4 7 1 64.77 75.66 4.42 o -3 7 1 214.45 252.54 7.07 o -2 7 1 176.86 173.30 3.81 o -1 7 1 61.04 53.11 1.73 o 0 7 1 597.47 633.34 11.04 o 1 7 1 96.47 95.97 2.03 o 2 7 1 3.07 8.74 1.37 o 3 7 1 49.31 55.43 2.04 o 4 7 1 207.07 203.32 4.09 o 5 7 1 4.37 9.13 1.43 o 6 7 1 729.69 769.77 16.73 o 7 7 1 321.64 322.39 5.80 o 8 7 1 166.76 169.94 5.52 o 9 7 1 20.97 19.74 1.32 o 10 7 1 6.52 3.54 1.29 o -7 8 1 64.36 63.18 1.72 o -6 8 1 485.15 482.84 8.38 o -5 8 1 132.00 122.64 3.68 o -4 8 1 94.72 108.24 3.15 o -3 8 1 186.49 177.30 3.40 o -2 8 1 34.78 33.57 1.47 o -1 8 1 68.38 42.94 1.91 o 0 8 1 11.80 8.69 1.49 o 1 8 1 431.88 470.42 8.42 o 2 8 1 90.93 91.98 2.47 o 3 8 1 532.02 566.70 14.10 o 4 8 1 32.28 26.84 1.63 o 5 8 1 122.87 137.14 2.77 o 6 8 1 421.34 418.19 4.91 o 7 8 1 652.31 621.23 15.88 o -17 0 2 195.45 150.86 2.16 o -16 0 2 83.77 92.45 3.33 o -15 0 2 233.16 225.33 3.49 o -14 0 2 344.90 314.96 5.97 o -13 0 2 3.55 0.92 2.96 o -12 0 2 936.90 926.20 3.23 o -11 0 2 2463.58 2474.18 12.57 o -10 0 2 6708.05 6645.01 82.21 o -9 0 2 3.53 19.47 9.61 o -8 0 2 2306.88 2312.17 42.19 o -7 0 2 4462.04 4537.37 88.99 o -6 0 2 1427.54 1455.06 36.79 o -5 0 2 45.65 89.71 16.34 o -4 0 2 0.22 11.53 3.54 o -3 0 2 1020.82 1173.93 53.75 o -2 0 2 1160.68 1264.92 56.76 o -1 0 2 11460.47 15591.83 1703.19 o 2 0 2 990.37 1156.55 29.37 o 3 0 2 32.25 29.74 6.81 o 4 0 2 2659.58 2907.20 41.14 o 5 0 2 1496.64 1392.97 35.03 o 7 0 2 2433.98 2371.42 22.39 o 8 0 2 24842.25 24547.01 29.18 o 9 0 2 9100.67 9295.25 310.27 o 10 0 2 1635.26 1651.97 20.24 o 11 0 2 8.37 9.12 1.85 o 12 0 2 241.90 249.45 3.22 o 13 0 2 137.09 143.24 3.28 o 14 0 2 59.86 52.30 3.05 o 15 0 2 575.63 523.21 10.85 o 16 0 2 0.38 -0.28 1.78 o -16 1 2 636.36 630.90 7.07 o -15 1 2 452.92 427.79 7.87 o -14 1 2 437.46 458.21 3.42 o -13 1 2 2.10 5.11 1.18 o -12 1 2 17.19 16.22 1.24 o -11 1 2 3728.87 3631.27 32.45 o -10 1 2 3159.51 2889.31 41.04 o -9 1 2 9.52 9.22 1.33 o -8 1 2 220.15 243.77 6.39 o -7 1 2 374.02 321.05 4.59 o -6 1 2 7380.38 7563.63 131.59 o -5 1 2 11013.70 11757.90 275.07 o -4 1 2 26923.19 27090.83 1656.90 o -3 1 2 5095.31 5068.67 132.49 o -2 1 2 616.06 619.77 19.36 o -1 1 2 289.55 270.39 10.68 o 0 1 2 4084.31 4249.30 94.83 o 1 1 2 4247.47 4886.71 18.32 o 2 1 2 314.14 338.66 7.83 o 4 1 2 873.50 918.57 11.34 o 5 1 2 634.61 733.40 9.82 o 6 1 2 2399.25 2631.58 26.51 o 7 1 2 2.08 1.97 1.36 o 8 1 2 147.03 149.15 3.09 o 9 1 2 3507.45 3624.06 8.78 o 10 1 2 3322.99 3210.66 27.26 o 11 1 2 441.46 432.65 4.50 o 12 1 2 980.66 952.67 8.09 o 13 1 2 29.47 31.70 1.44 o 14 1 2 294.10 277.52 3.79 o 15 1 2 12.45 20.81 1.48 o 16 1 2 98.28 94.02 2.05 o -16 2 2 105.51 109.12 1.57 o -15 2 2 64.91 60.25 1.53 o -14 2 2 527.41 562.11 3.35 o -13 2 2 136.22 128.15 2.19 o -12 2 2 10.06 11.66 1.28 o -11 2 2 291.78 278.55 3.10 o -10 2 2 148.68 162.36 3.57 o -9 2 2 18.65 15.86 2.20 o -8 2 2 767.81 732.16 17.38 o -7 2 2 3473.05 3224.65 48.65 o -6 2 2 2985.31 3144.58 53.40 o -5 2 2 110.84 107.87 3.47 o -4 2 2 2264.64 2214.60 49.86 o -3 2 2 206.12 173.23 3.86 o -2 2 2 1167.93 1233.41 43.55 o -1 2 2 2515.51 2522.42 103.97 o 1 2 2 5363.28 5518.74 69.43 o 2 2 2 2450.26 2633.91 29.18 o 3 2 2 262.47 243.62 3.58 o 4 2 2 200.15 185.07 3.60 o 5 2 2 8.77 12.15 2.25 o 6 2 2 161.40 161.92 2.25 o 7 2 2 46.16 49.83 3.71 o 8 2 2 409.87 380.31 9.52 o 9 2 2 421.96 391.85 4.23 o 10 2 2 36.41 29.89 1.63 o 11 2 2 18.11 21.77 1.31 o 12 2 2 12.03 12.62 1.54 o 13 2 2 1730.21 1753.41 16.49 o 14 2 2 741.58 750.76 8.54 o 15 2 2 0.25 3.26 1.42 o 16 2 2 18.71 16.34 2.67 o -16 3 2 86.48 72.96 2.26 o -15 3 2 1011.99 1011.71 12.12 o -14 3 2 827.32 816.53 13.91 o -13 3 2 88.32 107.05 1.82 o -12 3 2 378.38 366.69 5.91 o -11 3 2 380.58 359.85 6.34 o -10 3 2 178.60 185.05 1.83 o -9 3 2 398.60 403.48 7.32 o -8 3 2 216.32 241.44 6.59 o -7 3 2 221.86 246.15 4.98 o -6 3 2 6876.80 6676.16 79.26 o -5 3 2 1551.30 1410.94 30.80 o -4 3 2 1115.33 1153.22 19.33 o -3 3 2 174.25 154.87 5.00 o -2 3 2 1679.42 1489.28 60.48 o -1 3 2 4222.16 4265.55 84.29 o 0 3 2 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