#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015438.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_2015438_Fobs loop_ _publ_author_name 'Villiers, Claude' 'Thu\'ery, Pierre' 'Ephritikhine, Michel' _publ_section_title ; (Borohydrido)(18-crown-6)potassium and (borohydrido)(dibenzo-18-crown-6)(tetrahydrofuran)potassium ; _journal_coeditor_code GZ3011 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m275 _journal_page_last m277 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.5611 _cell_length_b 9.9657 _cell_length_c 26.2779 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8200 _[local]_cod_data_source_file gz3011IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'II in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 610.75 636.58 14.57 o 4 0 0 8052.81 7850.02 118.36 o 6 0 0 3281.43 3116.81 54.63 o 8 0 0 85.20 84.12 10.93 o 10 0 0 217.85 182.09 20.03 o 1 1 0 13948.71 8178.87 151.13 o 2 1 0 336.49 343.24 5.46 o 3 1 0 51.10 58.27 3.64 o 4 1 0 4.71 6.56 3.64 o 5 1 0 30.71 24.76 5.46 o 6 1 0 369.50 396.22 10.93 o 7 1 0 413.07 433.19 10.93 o 8 1 0 1641.40 1659.19 27.31 o 9 1 0 5.55 -4.55 9.10 o 10 1 0 382.77 423.36 20.03 o 11 1 0 0.15 2.55 16.39 o 0 2 0 127.14 132.38 5.46 o 1 2 0 167.88 168.43 5.46 o 2 2 0 36022.70 37663.38 610.00 o 3 2 0 98.47 108.52 3.64 o 4 2 0 577.42 557.74 9.10 o 5 2 0 2.05 2.91 3.64 o 6 2 0 40.59 36.24 5.46 o 7 2 0 117.32 122.36 7.28 o 8 2 0 318.20 341.42 10.93 o 9 2 0 166.70 172.62 10.93 o 10 2 0 153.12 148.95 14.57 o 11 2 0 2.87 4.37 23.67 o 1 3 0 263.38 260.02 7.28 o 2 3 0 244.39 257.47 5.46 o 3 3 0 883.40 1075.42 14.57 o 4 3 0 1127.29 1099.09 20.03 o 5 3 0 723.79 754.39 20.03 o 6 3 0 266.44 225.79 7.28 o 7 3 0 378.08 371.10 10.93 o 8 3 0 22.29 20.03 3.64 o 9 3 0 27.40 26.22 7.28 o 10 3 0 226.89 225.61 20.03 o 11 3 0 299.05 360.72 52.81 o 0 4 0 1636.67 1473.10 29.13 o 1 4 0 1496.83 1344.72 18.21 o 2 4 0 1973.60 2080.18 27.31 o 3 4 0 0.41 28.22 5.46 o 4 4 0 1054.59 1161.54 27.31 o 5 4 0 177.82 150.95 9.10 o 6 4 0 186.79 158.96 10.93 o 7 4 0 75.78 89.04 12.75 o 8 4 0 0.25 20.58 10.93 o 9 4 0 6.75 -3.64 12.75 o 10 4 0 12.62 1.09 20.03 o 11 4 0 119.66 113.99 83.76 o 1 5 0 32.71 43.88 7.28 o 2 5 0 151.84 196.47 7.28 o 3 5 0 146.95 161.15 7.28 o 4 5 0 75.35 94.69 5.46 o 5 5 0 21.65 16.39 10.93 o 6 5 0 255.07 264.57 18.21 o 7 5 0 396.59 445.57 14.57 o 8 5 0 693.22 679.92 36.42 o 9 5 0 257.73 231.25 27.31 o 10 5 0 0.81 -8.74 25.49 o 0 6 0 253.24 236.17 12.75 o 1 6 0 968.62 980.73 16.39 o 2 6 0 65.89 82.49 7.28 o 3 6 0 912.39 775.52 16.39 o 4 6 0 204.23 220.69 10.93 o 5 6 0 154.96 181.18 14.57 o 6 6 0 90.31 108.52 10.93 o 7 6 0 29.91 36.24 21.85 o 8 6 0 842.56 855.63 47.34 o 9 6 0 612.05 585.41 58.27 o 10 6 0 0.18 76.48 89.22 o 1 7 0 155.11 150.59 9.10 o 2 7 0 182.00 170.98 10.93 o 3 7 0 8.73 -4.92 7.28 o 4 7 0 269.19 290.25 10.93 o 5 7 0 33.01 33.14 3.64 o 6 7 0 282.51 261.66 18.21 o 7 7 0 213.05 185.37 38.24 o 8 7 0 239.77 166.06 56.45 o 9 7 0 81.94 128.01 41.88 o 0 8 0 147.68 154.05 16.39 o 1 8 0 337.41 356.17 16.39 o 2 8 0 1099.36 1106.19 25.49 o 3 8 0 474.89 488.18 16.39 o 4 8 0 246.48 232.71 12.75 o 5 8 0 409.48 418.62 20.03 o 6 8 0 145.75 189.37 49.16 o 7 8 0 28.23 27.68 54.63 o 8 8 0 167.17 233.98 36.42 o 1 9 0 8.65 19.48 10.93 o 2 9 0 31.51 37.51 9.10 o 3 9 0 40.22 54.99 10.93 o 4 9 0 443.17 496.92 25.49 o 5 9 0 7.90 17.66 16.39 o 6 9 0 55.80 34.96 40.06 o 7 9 0 120.11 131.83 34.60 o 0 10 0 1339.73 1478.92 49.16 o 1 10 0 201.82 190.10 14.57 o 2 10 0 66.43 60.09 12.75 o 3 10 0 93.56 106.70 21.85 o 4 10 0 271.73 282.97 29.13 o 5 10 0 12.45 24.58 27.31 o 6 10 0 1.39 52.08 27.31 o 1 11 0 15.53 20.21 14.57 o 2 11 0 3.13 -7.47 23.67 o 3 11 0 20.78 16.39 16.39 o 4 11 0 26.82 13.11 16.39 o 0 12 0 132.83 158.23 45.52 o 1 12 0 0.43 -21.85 21.85 o 2 0 1 597.05 641.13 10.93 o 3 0 1 1160.63 1149.16 16.39 o 4 0 1 269.10 224.33 5.46 o 5 0 1 16.40 8.56 5.46 o 6 0 1 64.46 64.82 5.46 o 7 0 1 821.00 793.36 16.39 o 8 0 1 604.21 609.63 14.57 o 9 0 1 488.98 471.43 14.57 o 10 0 1 272.26 271.31 16.39 o 11 0 1 0.02 -7.65 18.21 o -11 1 1 78.96 69.92 18.21 o -10 1 1 76.85 87.22 14.57 o -9 1 1 761.80 803.74 20.03 o -8 1 1 7.53 -1.09 7.28 o -7 1 1 230.93 248.37 9.10 o -6 1 1 1616.03 1638.07 23.67 o -5 1 1 383.73 428.82 9.10 o -4 1 1 829.11 790.08 12.75 o -3 1 1 733.51 726.35 10.93 o -2 1 1 1912.91 2025.19 27.31 o -1 1 1 5809.89 3543.26 67.37 o 1 1 1 5825.42 2968.23 61.91 o 2 1 1 1844.22 1943.43 27.31 o 3 1 1 709.86 694.85 12.75 o 4 1 1 832.76 797.18 12.75 o 5 1 1 387.37 416.25 10.93 o 6 1 1 1654.35 1710.36 25.49 o 7 1 1 211.60 235.80 9.10 o 8 1 1 4.89 14.93 7.28 o 9 1 1 757.02 749.84 20.03 o 10 1 1 72.29 75.93 14.57 o 11 1 1 81.61 87.22 16.39 o -11 2 1 14.12 -5.64 25.49 o -10 2 1 99.56 93.23 14.57 o -9 2 1 191.44 197.02 12.75 o -8 2 1 99.81 80.85 9.10 o -7 2 1 271.12 284.79 9.10 o -6 2 1 361.73 360.54 9.10 o -5 2 1 193.79 196.66 7.28 o -4 2 1 2331.69 2403.39 29.13 o -3 2 1 2870.52 2777.76 38.24 o -2 2 1 811.96 780.07 10.93 o -1 2 1 6306.77 5777.49 65.55 o 0 2 1 2395.49 2243.88 27.31 o 1 2 1 6438.31 5932.63 69.19 o 2 2 1 786.40 774.24 10.93 o 3 2 1 2896.98 2820.73 41.88 o 4 2 1 2304.81 2337.29 29.13 o 5 2 1 216.16 214.68 5.46 o 6 2 1 386.08 382.57 9.10 o 7 2 1 284.82 322.48 10.93 o 8 2 1 108.05 96.14 7.28 o 9 2 1 200.17 202.48 12.75 o 10 2 1 97.41 93.23 10.93 o 11 2 1 14.38 22.94 23.67 o -11 3 1 37.95 8.74 34.60 o -10 3 1 5.94 -10.93 12.75 o -9 3 1 13.76 20.03 10.93 o -8 3 1 441.08 442.29 12.75 o -7 3 1 301.31 289.16 9.10 o -6 3 1 630.18 686.66 16.39 o -5 3 1 45.33 47.89 5.46 o -4 3 1 738.62 681.19 14.57 o -3 3 1 170.92 164.24 9.10 o -2 3 1 3428.16 3453.67 41.88 o -1 3 1 782.25 672.82 10.93 o 0 3 1 2235.14 2238.78 27.31 o 1 3 1 820.77 724.71 10.93 o 2 3 1 3349.69 3444.02 41.88 o 3 3 1 187.48 183.36 5.46 o 4 3 1 739.89 683.01 12.75 o 5 3 1 38.93 52.99 5.46 o 6 3 1 660.59 697.95 18.21 o 7 3 1 286.31 302.81 10.93 o 8 3 1 434.30 424.63 14.57 o 9 3 1 10.91 -2.55 14.57 o 10 3 1 5.19 5.46 12.75 o 11 3 1 38.23 46.43 30.96 o -11 4 1 35.01 60.64 81.94 o -10 4 1 33.99 36.60 18.21 o -9 4 1 204.31 237.26 21.85 o -8 4 1 24.18 27.68 12.75 o -7 4 1 347.52 313.56 18.21 o -6 4 1 99.40 99.97 9.10 o -5 4 1 209.01 209.58 9.10 o -4 4 1 143.01 140.03 7.28 o -3 4 1 1556.21 1637.70 23.67 o -2 4 1 583.37 504.02 10.93 o -1 4 1 2519.43 2162.12 29.13 o 0 4 1 1400.59 1430.31 20.03 o 1 4 1 2474.55 2164.49 27.31 o 2 4 1 616.99 536.62 10.93 o 3 4 1 1559.03 1647.54 21.85 o 4 4 1 130.05 134.20 5.46 o 5 4 1 212.50 209.95 10.93 o 6 4 1 105.01 122.18 10.93 o 7 4 1 337.78 337.05 16.39 o 8 4 1 19.68 37.33 12.75 o 9 4 1 208.15 176.26 21.85 o 10 4 1 34.82 23.85 16.39 o -10 5 1 86.40 79.21 32.78 o -9 5 1 4.01 -12.75 23.67 o -8 5 1 651.93 657.70 36.42 o -7 5 1 89.35 74.84 7.28 o -6 5 1 105.23 108.89 9.10 o -5 5 1 377.86 387.30 16.39 o -4 5 1 147.80 162.42 5.46 o -3 5 1 112.66 114.35 7.28 o -2 5 1 7.34 6.01 5.46 o -1 5 1 355.77 450.85 10.93 o 0 5 1 4.13 -5.46 5.46 o 1 5 1 377.71 445.57 10.93 o 2 5 1 5.84 6.92 5.46 o 3 5 1 128.46 139.48 7.28 o 4 5 1 140.40 158.23 7.28 o 5 5 1 403.00 403.87 21.85 o 6 5 1 106.05 106.16 7.28 o 7 5 1 80.96 66.10 9.10 o 8 5 1 653.68 656.61 27.31 o 9 5 1 4.20 -18.21 18.21 o 10 5 1 91.98 97.78 29.13 o -10 6 1 61.34 79.39 41.88 o -9 6 1 16.91 -16.57 41.88 o -8 6 1 42.18 67.19 23.67 o -7 6 1 152.68 165.15 21.85 o -6 6 1 41.49 6.74 20.03 o -5 6 1 25.38 29.32 5.46 o -4 6 1 25.62 24.76 5.46 o -3 6 1 162.48 158.78 9.10 o -2 6 1 285.54 274.95 9.10 o -1 6 1 152.52 183.91 9.10 o 0 6 1 2148.23 1943.25 27.31 o 1 6 1 148.42 185.00 9.10 o 2 6 1 258.06 246.73 9.10 o 3 6 1 165.03 137.29 9.10 o 4 6 1 24.50 27.50 5.46 o 5 6 1 24.70 22.58 3.64 o 6 6 1 43.11 33.32 10.93 o 7 6 1 161.98 163.88 16.39 o 8 6 1 44.50 -13.66 30.96 o 9 6 1 21.40 15.48 30.96 o 10 6 1 56.92 7.65 47.34 o -9 7 1 368.88 407.51 49.16 o -8 7 1 664.09 829.05 76.48 o -7 7 1 660.54 727.08 50.98 o -6 7 1 62.50 76.48 18.21 o -5 7 1 375.71 354.89 14.57 o -4 7 1 1070.23 1159.90 21.85 o -3 7 1 355.45 333.59 12.75 o -2 7 1 254.00 229.25 10.93 o -1 7 1 463.72 440.11 12.75 o 0 7 1 1158.25 1034.99 21.85 o 1 7 1 486.46 485.63 14.57 o 2 7 1 260.94 228.89 10.93 o 3 7 1 357.17 359.81 14.57 o 4 7 1 1078.07 1134.41 21.85 o 5 7 1 357.51 348.15 10.93 o 6 7 1 57.52 42.61 18.21 o 7 7 1 681.87 802.10 58.27 o 8 7 1 666.58 753.48 80.12 o 9 7 1 357.55 406.06 47.34 o -8 8 1 106.90 111.80 38.24 o -7 8 1 457.01 549.00 94.69 o -6 8 1 49.77 139.66 43.70 o -5 8 1 575.01 569.57 25.49 o -4 8 1 177.74 154.78 9.10 o -3 8 1 106.61 103.61 9.10 o -2 8 1 770.87 762.22 20.03 o -1 8 1 271.26 273.68 12.75 o 0 8 1 300.68 331.40 12.75 o 1 8 1 266.10 238.17 14.57 o 2 8 1 750.29 737.46 21.85 o 3 8 1 111.16 121.64 10.93 o 4 8 1 184.83 205.03 10.93 o 5 8 1 570.47 579.04 21.85 o 6 8 1 42.09 46.25 32.78 o 7 8 1 466.24 597.61 85.58 o 8 8 1 98.10 141.66 32.78 o -7 9 1 329.44 318.11 43.70 o -6 9 1 622.60 707.78 67.37 o -5 9 1 304.95 280.42 23.67 o -4 9 1 111.24 115.63 23.67 o -3 9 1 239.47 189.92 12.75 o -2 9 1 64.05 46.61 10.93 o -1 9 1 856.96 888.59 23.67 o 0 9 1 693.45 660.62 21.85 o 1 9 1 846.37 903.71 25.49 o 2 9 1 56.80 52.26 9.10 o 3 9 1 235.81 178.81 12.75 o 4 9 1 120.89 129.10 16.39 o 5 9 1 290.31 272.95 40.06 o 6 9 1 611.76 745.65 69.19 o 7 9 1 319.79 384.75 52.81 o -6 10 1 95.49 95.41 43.70 o -5 10 1 92.06 55.72 32.78 o -4 10 1 84.41 82.67 21.85 o -3 10 1 57.91 55.90 18.21 o -2 10 1 139.38 124.37 12.75 o -1 10 1 293.46 270.04 16.39 o 0 10 1 227.66 224.15 14.57 o 1 10 1 294.88 306.27 16.39 o 2 10 1 147.45 158.96 12.75 o 3 10 1 58.61 95.78 23.67 o 4 10 1 80.75 98.87 20.03 o 5 10 1 96.19 82.12 29.13 o 6 10 1 94.84 73.75 32.78 o -4 11 1 10.65 -8.74 18.21 o -3 11 1 25.49 35.87 21.85 o -2 11 1 105.15 121.45 21.85 o -1 11 1 15.10 39.88 12.75 o 0 11 1 95.92 108.89 12.75 o 1 11 1 16.03 15.48 10.93 o 2 11 1 110.19 91.77 21.85 o 3 11 1 23.87 33.50 20.03 o 4 11 1 8.10 -16.57 18.21 o -1 12 1 226.41 233.62 32.78 o 0 12 1 57.48 81.03 45.52 o 1 12 1 225.10 199.93 32.78 o 2 0 2 6656.30 5994.90 69.19 o 3 0 2 4452.67 4207.16 49.16 o 4 0 2 240.83 227.43 7.28 o 5 0 2 1008.42 888.05 14.57 o 6 0 2 607.24 603.99 12.75 o 7 0 2 72.30 74.84 7.28 o 8 0 2 51.12 60.82 7.28 o 9 0 2 2368.84 2449.64 45.52 o 10 0 2 0.42 -7.65 10.93 o 11 0 2 52.58 42.61 16.39 o -11 1 2 78.14 113.62 20.03 o -10 1 2 332.46 291.16 16.39 o -9 1 2 92.92 93.59 10.93 o -8 1 2 10.69 14.93 7.28 o -7 1 2 666.64 661.53 14.57 o -6 1 2 552.32 526.05 10.93 o -5 1 2 2350.28 2285.76 29.13 o -4 1 2 1929.33 1922.31 25.49 o -3 1 2 2287.75 2051.05 25.49 o -2 1 2 8653.09 8356.04 92.87 o -1 1 2 7242.70 7352.01 96.51 o 1 1 2 7211.54 7361.29 112.89 o 2 1 2 8579.79 8124.06 85.58 o 3 1 2 2349.96 2110.22 27.31 o 4 1 2 1939.11 1870.60 27.31 o 5 1 2 2299.13 1579.80 23.67 o 6 1 2 561.99 546.63 12.75 o 7 1 2 686.68 654.43 14.57 o 8 1 2 10.96 5.83 7.28 o 9 1 2 90.63 84.49 9.10 o 10 1 2 336.28 318.11 20.03 o 11 1 2 80.25 67.37 16.39 o -11 2 2 272.84 252.56 36.42 o -10 2 2 38.70 34.05 12.75 o -9 2 2 48.09 37.69 7.28 o -8 2 2 8.56 13.11 7.28 o -7 2 2 2151.52 2206.91 36.42 o -6 2 2 284.91 282.78 9.10 o -5 2 2 178.15 149.13 7.28 o -4 2 2 265.46 253.83 5.46 o -3 2 2 375.03 461.23 12.75 o -2 2 2 247.73 250.37 5.46 o -1 2 2 9978.11 9353.89 100.15 o 0 2 2 7700.19 7228.37 81.94 o 1 2 2 10014.24 9511.76 101.97 o 2 2 2 247.17 256.74 7.28 o 3 2 2 363.63 476.89 12.75 o 4 2 2 263.04 254.56 5.46 o 5 2 2 167.94 147.13 5.46 o 6 2 2 291.80 309.73 9.10 o 7 2 2 2180.07 2215.84 32.78 o 8 2 2 10.30 20.76 7.28 o 9 2 2 38.88 27.31 9.10 o 10 2 2 41.04 32.96 10.93 o 11 2 2 273.81 282.78 36.42 o -11 3 2 3.45 50.62 34.60 o -10 3 2 6.98 -5.28 12.75 o -9 3 2 207.79 223.97 14.57 o -8 3 2 86.77 84.67 7.28 o -7 3 2 245.18 246.18 9.10 o -6 3 2 957.51 1036.99 20.03 o -5 3 2 110.74 83.21 7.28 o -4 3 2 93.06 72.29 5.46 o -3 3 2 3993.70 4260.87 54.63 o -2 3 2 3052.63 2974.96 34.60 o -1 3 2 3079.99 2870.44 36.42 o 0 3 2 89.45 65.55 5.46 o 1 3 2 2967.93 2743.53 32.78 o 2 3 2 3063.43 3025.77 40.06 o 3 3 2 3997.20 4197.51 52.81 o 4 3 2 88.31 67.55 5.46 o 5 3 2 122.89 95.05 7.28 o 6 3 2 920.90 982.91 21.85 o 7 3 2 266.64 247.64 10.93 o 8 3 2 83.69 93.41 9.10 o 9 3 2 213.11 206.49 14.57 o 10 3 2 5.85 5.28 16.39 o 11 3 2 2.94 -17.12 27.31 o -10 4 2 96.53 78.12 20.03 o -9 4 2 72.84 58.81 20.03 o -8 4 2 247.56 244.36 14.57 o -7 4 2 217.24 219.96 14.57 o -6 4 2 197.19 201.75 7.28 o -5 4 2 918.22 1033.53 18.21 o -4 4 2 111.67 111.62 5.46 o -3 4 2 144.50 131.83 3.64 o -2 4 2 325.27 347.43 7.28 o -1 4 2 1763.02 1781.74 23.67 o 0 4 2 336.97 328.31 9.10 o 1 4 2 1769.47 1808.32 23.67 o 3 4 2 138.66 127.83 5.46 o 4 4 2 109.44 113.08 5.46 o 5 4 2 932.81 1026.80 18.21 o 6 4 2 209.28 218.51 7.28 o 7 4 2 229.52 248.19 16.39 o 8 4 2 245.28 272.95 18.21 o 9 4 2 72.60 66.64 14.57 o 10 4 2 97.94 59.91 30.96 o -10 5 2 182.25 223.24 45.52 o -9 5 2 18.45 30.59 32.78 o -8 5 2 93.45 124.91 20.03 o -7 5 2 62.70 29.32 18.21 o -6 5 2 403.58 449.03 27.31 o -5 5 2 502.96 503.66 21.85 o -4 5 2 1591.12 1704.35 34.60 o -3 5 2 337.86 347.97 9.10 o -2 5 2 110.72 104.70 5.46 o -1 5 2 223.23 193.56 7.28 o 0 5 2 3585.65 3098.78 38.24 o 1 5 2 219.90 193.20 7.28 o 2 5 2 125.21 126.92 5.46 o 3 5 2 320.55 300.81 9.10 o 4 5 2 1548.79 1680.50 29.13 o 5 5 2 501.67 514.04 12.75 o 6 5 2 387.30 423.17 16.39 o 7 5 2 67.44 60.82 9.10 o 8 5 2 99.52 90.32 14.57 o 9 5 2 20.13 -0.18 27.31 o 10 5 2 187.01 223.24 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