#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180959 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203968.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_2203968_Fobs loop_ _publ_author_name 'Gritzo, Holger' 'Schaper, Frank' 'Brintzinger, Hans-Herbert' _publ_section_title ; Bis(\h^3^-indenyl)bis(tetrahydrofuran)magnesium(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1108 _journal_page_last m1110 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.557 _cell_angle_gamma 90.000 _cell_length_a 10.9579 _cell_length_b 9.6828 _cell_length_c 20.8613 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file br6152Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bhg152 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.08 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-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 2 0 0 5738.07 5173.01 126.56 o 4 0 0 8948.33 8825.27 179.63 o 6 0 0 312.35 294.00 22.13 o 8 0 0 359.98 415.13 31.50 o 10 0 0 98.38 66.00 29.25 o 12 0 0 685.41 668.25 42.75 o 1 1 0 474.73 503.57 13.77 o 3 1 0 26921.48 22976.92 177.00 o 5 1 0 299.17 212.10 14.98 o 7 1 0 7.18 -11.26 16.27 o 9 1 0 41.38 39.07 20.66 o 11 1 0 0.00 13.33 21.82 o 13 1 0 253.60 226.13 38.63 o 0 2 0 3360.20 2626.98 45.36 o 2 2 0 6726.61 5146.06 92.88 o 4 2 0 12710.78 12073.50 197.25 o 6 2 0 183.02 225.05 16.04 o 8 2 0 530.61 468.84 22.93 o 10 2 0 276.49 294.98 24.21 o 12 2 0 83.25 75.09 24.82 o 1 3 0 194.18 189.80 10.68 o 3 3 0 5676.75 4976.79 151.09 o 5 3 0 2979.72 2520.13 60.19 o 7 3 0 887.29 792.71 36.56 o 9 3 0 35.82 9.37 42.19 o 11 3 0 276.88 348.60 44.06 o 13 3 0 21.44 55.13 33.75 o 0 4 0 361.39 229.04 14.34 o 2 4 0 105.91 80.33 10.94 o 4 4 0 3431.80 3068.08 138.02 o 6 4 0 1642.82 1645.56 127.74 o 8 4 0 152.50 167.63 30.75 o 10 4 0 499.80 517.07 27.28 o 12 4 0 47.84 68.72 20.35 o 1 5 0 367.10 393.39 13.49 o 3 5 0 74.50 102.82 13.01 o 5 5 0 50.83 24.48 13.99 o 7 5 0 2998.88 3053.32 157.17 o 9 5 0 494.29 431.24 45.56 o 11 5 0 28.90 57.23 23.65 o 0 6 0 878.45 849.45 17.53 o 2 6 0 286.20 268.17 14.57 o 4 6 0 870.33 856.24 20.20 o 6 6 0 1244.91 1268.44 49.10 o 8 6 0 1367.00 1427.81 99.57 o 10 6 0 52.72 32.36 22.74 o 12 6 0 328.32 372.00 42.00 o 1 7 0 2094.34 1837.77 46.16 o 3 7 0 229.69 221.95 20.96 o 5 7 0 270.29 323.24 24.75 o 7 7 0 26.53 31.51 16.57 o 9 7 0 152.98 108.97 22.77 o 11 7 0 0.38 1.13 33.00 o 0 8 0 1172.42 1040.54 23.09 o 2 8 0 50.15 66.98 17.36 o 4 8 0 1477.27 1446.21 27.58 o 6 8 0 249.80 166.92 18.15 o 8 8 0 88.22 127.57 19.09 o 10 8 0 128.99 159.38 35.63 o 1 9 0 27.49 32.25 16.00 o 3 9 0 86.78 111.73 28.19 o 5 9 0 352.53 375.01 20.48 o 7 9 0 173.76 197.81 37.25 o 9 9 0 19.17 69.00 33.38 o 0 10 0 2.45 20.85 16.44 o 2 10 0 8.77 8.51 18.94 o 4 10 0 12.98 -13.14 16.82 o 6 10 0 23.71 44.39 18.72 o 8 10 0 20.18 34.88 33.38 o 1 11 0 78.66 88.38 18.26 o 3 11 0 49.87 36.47 20.48 o 5 11 0 6.17 0.00 31.13 o 0 12 0 1.08 -6.63 28.69 o 2 12 0 59.31 82.13 33.75 o -13 1 1 6.97 49.88 34.13 o -11 1 1 485.48 543.64 63.56 o -9 1 1 260.33 212.73 51.94 o -7 1 1 1127.18 1094.16 33.00 o -5 1 1 2352.95 2250.59 50.81 o -3 1 1 192.87 254.09 11.78 o -1 1 1 17816.10 14159.76 76.63 o 1 1 1 8443.70 7664.23 574.43 o 3 1 1 36356.79 33231.34 2537.08 o 5 1 1 4978.23 4825.83 115.57 o 7 1 1 2621.05 2688.20 52.82 o 9 1 1 146.21 162.44 21.31 o 11 1 1 31.61 47.88 23.63 o 13 1 1 90.41 162.38 35.63 o -12 2 1 21.65 27.98 39.75 o -10 2 1 266.17 226.45 23.46 o -8 2 1 675.39 687.56 24.53 o -6 2 1 911.23 796.00 57.56 o -4 2 1 60.86 71.63 11.80 o -2 2 1 43714.89 33927.79 593.61 o 0 2 1 59.97 48.96 4.54 o 2 2 1 9024.68 8599.22 506.57 o 4 2 1 12308.57 12571.13 1258.82 o 6 2 1 189.85 228.57 22.31 o 8 2 1 365.79 387.79 38.44 o 10 2 1 226.53 228.30 50.06 o 12 2 1 23.56 5.14 23.28 o -13 3 1 114.54 76.88 35.63 o -11 3 1 2.86 44.03 35.81 o -9 3 1 0.62 -12.76 19.99 o -7 3 1 0.41 38.71 17.90 o -5 3 1 4487.85 4248.20 239.25 o -3 3 1 4498.98 4113.71 81.06 o -1 3 1 719.38 630.78 22.63 o 1 3 1 2202.07 1785.25 64.29 o 3 3 1 424.91 407.03 28.67 o 5 3 1 35.94 41.60 14.49 o 7 3 1 631.79 650.95 50.44 o 9 3 1 91.24 115.16 21.29 o 11 3 1 450.07 407.62 56.44 o 13 3 1 0.75 -34.13 34.13 o -12 4 1 82.30 105.43 23.79 o -10 4 1 96.76 112.77 22.50 o -8 4 1 2066.58 1973.23 119.44 o -6 4 1 2153.65 2131.28 95.63 o -4 4 1 2838.67 2975.25 46.21 o -2 4 1 745.95 646.61 29.50 o 0 4 1 884.94 587.08 18.70 o 2 4 1 642.32 597.21 25.86 o 4 4 1 674.62 779.49 19.13 o 6 4 1 0.50 9.87 19.42 o 8 4 1 20.38 9.77 19.42 o 10 4 1 0.50 5.94 21.09 o 12 4 1 0.01 -3.90 49.69 o -11 5 1 17.27 44.99 23.44 o -9 5 1 973.86 834.00 29.28 o -7 5 1 1124.17 1199.96 70.43 o -5 5 1 4.69 -2.21 13.64 o -3 5 1 413.92 310.40 13.64 o -1 5 1 1105.74 1033.83 34.46 o 1 5 1 143.95 113.63 17.41 o 3 5 1 1904.15 1860.78 61.34 o 5 5 1 1519.47 1461.25 58.31 o 7 5 1 2083.03 2009.39 165.17 o 9 5 1 15.70 17.99 24.75 o 11 5 1 131.70 169.06 50.25 o -12 6 1 144.53 107.63 36.00 o -10 6 1 7.02 36.46 22.31 o -8 6 1 351.32 302.68 19.19 o -6 6 1 56.49 79.88 16.24 o -4 6 1 0.19 30.88 14.34 o -2 6 1 504.37 472.49 16.01 o 0 6 1 22.77 17.02 8.37 o 2 6 1 506.48 579.62 18.68 o 4 6 1 537.49 476.95 18.01 o 6 6 1 73.75 40.56 15.98 o 8 6 1 11.73 20.76 16.68 o 10 6 1 416.28 404.38 34.00 o 12 6 1 7.57 3.00 33.75 o -11 7 1 258.25 282.00 38.63 o -9 7 1 287.44 233.60 23.59 o -7 7 1 205.60 189.40 17.95 o -5 7 1 616.17 574.62 32.20 o -3 7 1 1878.86 1628.40 40.45 o -1 7 1 1984.44 1921.85 47.10 o 1 7 1 1626.89 1602.69 40.56 o 3 7 1 267.90 229.19 16.83 o 5 7 1 32.67 26.73 15.95 o 7 7 1 615.46 657.27 48.99 o 9 7 1 111.90 100.53 19.14 o 11 7 1 681.42 678.75 45.75 o -10 8 1 26.78 63.38 33.38 o -8 8 1 75.60 74.51 25.92 o -6 8 1 4.14 20.23 16.06 o -4 8 1 285.73 307.08 18.59 o -2 8 1 10.33 -3.45 15.89 o 0 8 1 552.92 511.73 13.80 o 2 8 1 606.75 525.73 32.52 o 4 8 1 97.65 85.32 18.70 o 6 8 1 118.23 169.03 17.80 o 8 8 1 7.88 12.24 17.60 o 10 8 1 8.17 26.63 33.00 o -9 9 1 10.16 -20.25 31.50 o -7 9 1 9.92 12.58 17.76 o -5 9 1 100.11 89.90 23.40 o -3 9 1 165.24 176.94 17.64 o -1 9 1 1129.66 1175.00 26.10 o 1 9 1 3.82 10.12 15.59 o 3 9 1 196.04 226.44 18.26 o 5 9 1 4.67 26.96 16.95 o 7 9 1 73.71 66.32 18.62 o 9 9 1 109.58 88.50 34.50 o -8 10 1 1.79 -28.50 32.25 o -6 10 1 22.85 24.04 20.94 o -4 10 1 39.25 62.66 19.81 o -2 10 1 67.33 91.60 17.09 o 0 10 1 556.41 577.24 15.42 o 2 10 1 35.49 44.96 16.45 o 4 10 1 163.89 191.29 19.42 o 6 10 1 25.41 38.79 18.96 o 8 10 1 79.61 131.63 35.63 o -5 11 1 0.32 -7.88 31.13 o -3 11 1 39.63 68.38 18.71 o -1 11 1 358.35 419.93 22.18 o 1 11 1 9.03 4.02 17.58 o 3 11 1 25.46 18.90 18.30 o 5 11 1 17.82 17.25 30.00 o -2 12 1 0.04 -32.63 32.63 o 0 12 1 22.48 66.08 20.37 o 2 12 1 17.47 -5.63 31.50 o -12 0 2 157.55 168.00 34.88 o -10 0 2 207.17 192.38 31.88 o -8 0 2 22.68 -2.25 26.25 o -6 0 2 824.76 689.63 26.63 o -4 0 2 5949.89 4722.01 140.25 o -2 0 2 17618.97 15841.95 119.81 o 0 0 2 13874.95 15096.11 683.44 o 2 0 2 21933.74 23406.88 1026.19 o 4 0 2 5312.87 5962.20 213.56 o 6 0 2 2043.98 1918.22 123.00 o 8 0 2 2075.58 2477.19 215.81 o 10 0 2 54.00 32.11 20.34 o 12 0 2 839.89 1004.73 112.13 o -13 1 2 3.34 -6.38 33.38 o -11 1 2 221.50 265.45 64.13 o -9 1 2 80.81 133.98 21.46 o -7 1 2 393.08 411.97 20.27 o -5 1 2 104.74 79.97 13.78 o -3 1 2 1259.03 1196.31 19.65 o -1 1 2 21329.24 19572.45 169.79 o 1 1 2 10174.88 10499.81 752.75 o 3 1 2 947.43 929.37 64.82 o 5 1 2 148.61 127.92 11.46 o 7 1 2 480.84 687.29 66.45 o 9 1 2 28.30 62.95 18.13 o 11 1 2 311.37 452.37 53.06 o 13 1 2 212.41 217.50 38.63 o -12 2 2 113.70 63.75 24.29 o -10 2 2 43.77 43.65 21.60 o -8 2 2 744.19 695.34 24.79 o -6 2 2 1246.11 1243.71 31.31 o -4 2 2 1599.23 1861.88 86.44 o -2 2 2 18249.57 14720.85 140.23 o 0 2 2 2236.82 1984.16 40.75 o 2 2 2 19386.00 17514.70 1360.63 o 4 2 2 2487.15 3008.90 245.34 o 6 2 2 655.98 704.44 67.84 o 8 2 2 749.70 839.65 54.56 o 10 2 2 529.06 581.40 35.63 o 12 2 2 121.46 109.33 24.74 o -13 3 2 35.44 96.75 36.00 o -11 3 2 145.07 145.07 28.50 o -9 3 2 105.31 115.52 21.46 o -7 3 2 163.27 136.64 49.31 o -5 3 2 6873.92 5802.49 133.62 o -3 3 2 7649.03 6658.61 96.14 o -1 3 2 3407.15 2834.96 47.03 o 1 3 2 229.95 232.12 17.94 o 3 3 2 509.25 436.11 14.59 o 5 3 2 3436.12 3533.99 212.31 o 7 3 2 722.20 710.63 70.18 o 9 3 2 561.89 480.30 25.13 o 11 3 2 2.91 11.93 22.58 o 13 3 2 35.40 72.38 34.13 o -12 4 2 2.06 -19.15 19.15 o -10 4 2 107.42 105.05 29.25 o -8 4 2 382.12 360.65 23.20 o -6 4 2 38.84 44.00 17.37 o -4 4 2 2144.71 2047.80 31.13 o -2 4 2 442.95 364.72 15.96 o 0 4 2 304.68 366.97 16.86 o 2 4 2 1285.56 1170.73 61.08 o 4 4 2 495.19 510.66 36.75 o 6 4 2 1871.14 1892.69 162.30 o 8 4 2 1542.47 1700.80 188.84 o 10 4 2 66.29 76.66 30.38 o 12 4 2 5.05 -30.38 30.38 o -11 5 2 1.30 9.62 23.03 o -9 5 2 424.64 356.27 24.89 o -7 5 2 742.62 744.17 26.38 o -5 5 2 30.30 46.86 13.85 o -3 5 2 1.26 20.63 11.75 o -1 5 2 49.64 24.72 10.44 o 1 5 2 0.92 17.74 10.64 o 3 5 2 193.86 260.05 17.72 o 5 5 2 114.92 39.61 18.42 o 7 5 2 59.03 57.86 15.97 o 9 5 2 933.20 966.22 66.51 o 11 5 2 33.72 28.94 40.50 o -12 6 2 34.05 63.00 36.38 o -10 6 2 223.51 175.07 25.03 o -8 6 2 1518.90 1554.14 65.53 o -6 6 2 303.58 294.75 34.38 o -4 6 2 1280.48 1106.90 21.42 o -2 6 2 80.55 125.51 13.31 o 0 6 2 3247.08 2921.75 34.62 o 2 6 2 4.24 35.37 13.50 o 4 6 2 581.26 594.22 60.77 o 6 6 2 1513.22 1554.16 101.68 o 8 6 2 0.77 1.72 16.34 o 10 6 2 403.73 385.92 44.72 o -9 7 2 140.20 122.18 18.94 o -7 7 2 57.38 47.17 16.72 o -5 7 2 184.53 168.38 17.17 o -3 7 2 1157.03 1046.72 39.27 o -1 7 2 419.13 456.03 24.65 o 1 7 2 516.36 557.89 24.16 o 3 7 2 391.50 392.32 18.44 o 5 7 2 653.09 590.09 41.05 o 7 7 2 127.89 137.81 17.65 o 9 7 2 9.26 9.30 18.02 o 11 7 2 73.18 71.63 34.88 o -10 8 2 49.64 21.00 33.75 o -8 8 2 72.80 87.28 18.60 o -6 8 2 280.55 206.30 18.59 o -4 8 2 834.11 797.99 22.91 o -2 8 2 297.91 306.90 20.38 o 0 8 2 487.28 478.69 13.56 o 2 8 2 700.27 712.51 42.78 o 4 8 2 595.07 613.68 20.94 o 6 8 2 41.50 64.46 16.95 o 8 8 2 52.52 87.76 19.07 o 10 8 2 49.43 -2.63 31.88 o -9 9 2 45.15 95.25 35.63 o -7 9 2 40.88 82.48 24.67 o -5 9 2 0.15 -11.03 25.42 o -3 9 2 164.05 182.82 17.44 o -1 9 2 21.21 27.40 15.38 o 1 9 2 289.93 261.96 18.39 o 3 9 2 1545.96 1619.57 71.26 o 5 9 2 246.23 259.11 28.64 o 7 9 2 69.65 103.00 19.95 o 9 9 2 1.07 -30.75 30.75 o -8 10 2 0.00 -31.88 32.63 o -6 10 2 4.43 -17.80 17.80 o -4 10 2 113.28 161.40 25.14 o -2 10 2 37.83 73.92 16.58 o 0 10 2 18.98 38.58 11.70 o 2 10 2 38.22 29.17 17.75 o 4 10 2 11.63 23.33 17.01 o 6 10 2 83.58 121.26 19.44 o -5 11 2 0.27 -28.88 32.63 o -3 11 2 3.91 -13.70 18.11 o -1 11 2 279.71 285.13 20.77 o 1 11 2 29.60 15.54 22.94 o 3 11 2 163.00 205.13 20.81 o 5 11 2 15.76 -30.00 30.00 o -2 12 2 1.45 -33.38 33.75 o 0 12 2 32.97 52.67 30.38 o 2 12 2 20.85 1.13 31.13 o -13 1 3 4.21 58.50 34.50 o -11 1 3 216.81 258.00 33.75 o -9 1 3 139.14 104.38 21.21 o -7 1 3 207.41 193.10 18.42 o -5 1 3 109.51 122.58 31.50 o -3 1 3 3525.28 3331.48 78.52 o -1 1 3 1667.77 1883.98 41.90 o 1 1 3 1128.98 1047.73 53.91 o 3 1 3 10087.86 10438.42 507.41 o 5 1 3 141.21 148.46 19.81 o 7 1 3 1891.63 2109.54 138.90 o 9 1 3 0.53 -20.04 23.02 o 11 1 3 126.64 179.96 37.38 o 13 1 3 139.50 178.50 37.50 o -12 2 3 1254.30 1137.03 36.16 o -10 2 3 83.38 65.04 21.34 o -8 2 3 1366.24 1340.27 29.01 o -6 2 3 5.42 66.62 14.52 o -4 2 3 515.93 469.67 19.31 o -2 2 3 2861.18 2470.86 59.93 o 0 2 3 21782.88 19410.63 328.93 o 2 2 3 11897.02 12148.24 951.43 o 4 2 3 1871.06 1947.30 140.73 o 6 2 3 150.25 129.72 13.07 o 8 2 3 29.13 16.66 15.55 o 10 2 3 34.41 40.80 16.96 o 12 2 3 624.62 751.16 91.83 o -13 3 3 2.69 16.50 35.63 o -11 3 3 85.22 31.29 22.76 o -9 3 3 194.66 201.41 22.53 o -7 3 3 588.29 495.84 22.40 o -5 3 3 645.42 608.75 33.00 o -3 3 3 227.95 149.20 10.17 o -1 3 3 838.00 884.88 15.94 o 1 3 3 406.84 350.79 17.73 o 3 3 3 1333.26 1372.54 85.37 o 5 3 3 3017.48 3295.73 267.34 o 7 3 3 205.44 219.94 22.76 o 9 3 3 1570.81 1803.19 141.38 o 11 3 3 2.76 -12.19 32.44 o 13 3 3 20.07 9.38 34.13 o -12 4 3 130.41 74.85 25.95 o -10 4 3 85.50 34.60 27.00 o -8 4 3 1494.94 1426.33 31.41 o -6 4 3 108.52 72.51 17.45 o -4 4 3 14476.85 12921.11 164.47 o -2 4 3 24.77 10.39 12.14 o 0 4 3 1544.54 1342.29 34.13 o 2 4 3 323.41 343.13 13.08 o 4 4 3 234.07 229.97 12.86 o 6 4 3 54.87 70.44 17.13 o 8 4 3 33.02 35.07 16.24 o 10 4 3 275.57 308.39 52.62 o 12 4 3 176.39 124.88 34.88 o -11 5 3 11.40 16.64 23.60 o -9 5 3 186.22 228.32 52.88 o -7 5 3 1341.42 1178.78 47.06 o -5 5 3 19.79 31.17 13.92 o -3 5 3 69.40 96.16 23.46 o -1 5 3 384.92 305.19 15.01 o 1 5 3 1709.32 1461.41 50.55 o 3 5 3 2392.10 2465.13 114.88 o 5 5 3 35.87 49.50 17.41 o 7 5 3 230.36 241.80 17.83 o 9 5 3 181.36 219.42 23.79 o 11 5 3 50.25 75.27 20.11 o -12 6 3 43.07 57.00 36.75 o -10 6 3 251.91 203.90 25.05 o -8 6 3 19.70 28.62 23.81 o -6 6 3 44.02 74.84 31.41 o -4 6 3 16.32 5.45 16.39 o -2 6 3 32.78 48.78 12.72 o 0 6 3 53.64 56.46 10.37 o 2 6 3 402.21 430.48 21.31 o 4 6 3 783.13 670.78 32.29 o 6 6 3 371.52 370.41 53.36 o 8 6 3 117.81 103.93 17.39 o 10 6 3 3.18 16.08 35.79 o -11 7 3 24.38 0.00 34.50 o -9 7 3 0.39 -5.57 17.57 o -7 7 3 167.20 126.30 17.45 o -5 7 3 1379.06 1382.43 25.46 o -3 7 3 265.42 212.10 29.38 o -1 7 3 1790.51 1691.35 32.02 o 1 7 3 21.09 15.28 18.54 o 3 7 3 18.79 33.89 15.46 o 5 7 3 379.37 388.94 19.21 o 7 7 3 730.93 746.74 54.60 o 9 7 3 118.01 112.21 19.47 o 11 7 3 111.77 83.63 35.25 o -10 8 3 26.65 24.00 34.13 o -8 8 3 160.99 195.58 19.77 o -6 8 3 0.15 16.56 16.23 o -4 8 3 236.47 240.29 30.69 o -2 8 3 119.57 119.29 20.28 o 0 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