#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012963.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_2012963_Fobs loop_ _publ_author_name 'Gerrard, Lee A.' 'Weller, Mark T.' _publ_section_title ; Propane-1,2-diammonium tetrafluoroberyllate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m504 _journal_page_last m505 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.729 _cell_angle_gamma 90.000 _cell_length_a 5.5355 _cell_length_b 13.5600 _cell_length_c 9.6048 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file bm1505Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.52 _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+1/2, -z+1/2' '-x, -y, -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 2318.33 2208.60 77.53 o 4 0 0 196.34 193.99 5.92 o 6 0 0 7.75 7.69 3.08 o 2 1 0 79.92 74.25 1.88 o 3 1 0 49.15 47.47 1.73 o 4 1 0 766.25 763.71 15.20 o 5 1 0 121.03 124.45 3.41 o 6 1 0 45.72 47.75 3.29 o 1 2 0 6975.33 5467.83 1064.66 o 2 2 0 329.73 318.92 6.22 o 3 2 0 851.14 859.35 16.19 o 4 2 0 369.28 361.70 7.67 o 5 2 0 201.81 197.45 4.92 o 6 2 0 20.45 19.58 2.35 o 1 3 0 5.80 3.05 1.52 o 2 3 0 2248.46 2179.00 47.59 o 3 3 0 2.35 2.68 0.76 o 4 3 0 1.11 0.00 0.85 o 5 3 0 0.17 1.02 0.97 o 6 3 0 4.92 4.64 2.19 o 0 4 0 1736.67 1674.87 68.24 o 1 4 0 33.57 32.95 2.32 o 2 4 0 1352.77 1300.25 29.30 o 3 4 0 575.99 564.61 11.13 o 4 4 0 5.70 6.49 0.85 o 5 4 0 109.07 114.86 3.63 o 6 4 0 613.70 681.68 36.13 o 1 5 0 562.75 528.82 12.91 o 2 5 0 684.57 703.34 17.67 o 3 5 0 597.81 571.98 29.16 o 4 5 0 224.09 223.11 6.84 o 5 5 0 32.99 29.02 2.25 o 6 5 0 97.67 116.42 7.82 o 0 6 0 363.34 342.67 12.32 o 1 6 0 1324.61 1224.28 30.16 o 2 6 0 0.34 -0.76 1.08 o 3 6 0 319.37 339.37 10.04 o 4 6 0 31.50 29.70 4.02 o 5 6 0 54.67 57.54 2.93 o 6 6 0 0.06 6.21 4.66 o 1 7 0 6.95 9.16 1.52 o 2 7 0 295.31 280.75 8.55 o 3 7 0 150.81 160.56 7.27 o 4 7 0 147.63 156.68 7.94 o 5 7 0 233.01 244.07 15.64 o 6 7 0 1.95 -3.11 4.66 o 0 8 0 3444.77 3328.01 139.19 o 1 8 0 64.99 47.48 14.57 o 2 8 0 7.92 6.13 1.54 o 3 8 0 7.10 7.55 2.29 o 4 8 0 24.45 37.04 4.64 o 5 8 0 54.88 49.51 4.66 o 6 8 0 156.15 161.23 12.48 o 1 9 0 111.06 114.61 6.68 o 2 9 0 19.65 12.27 3.06 o 3 9 0 292.01 287.80 12.53 o 4 9 0 0.46 1.54 3.09 o 5 9 0 132.49 151.52 9.36 o 0 10 0 13.81 12.13 1.51 o 1 10 0 2057.56 2036.70 102.01 o 2 10 0 34.55 26.06 3.08 o 3 10 0 616.25 573.04 28.20 o 4 10 0 1.75 1.54 3.09 o 5 10 0 210.59 225.68 17.11 o 1 11 0 114.03 110.14 5.65 o 2 11 0 1.44 3.06 1.54 o 3 11 0 100.46 95.60 6.24 o 4 11 0 345.38 389.79 21.99 o 5 11 0 5.27 6.18 6.18 o 0 12 0 3439.66 3247.27 152.21 o 1 12 0 43.34 39.78 2.67 o 2 12 0 152.31 133.30 7.75 o 3 12 0 349.80 344.13 17.30 o 4 12 0 4.54 4.64 3.11 o 5 12 0 6.49 1.55 4.64 o 1 13 0 18.23 19.88 1.24 o 2 13 0 3.51 1.52 3.06 o 3 13 0 34.14 29.33 4.64 o 4 13 0 11.88 7.76 4.66 o 0 14 0 1.27 2.24 1.06 o 1 14 0 0.00 0.50 0.87 o 2 14 0 101.94 94.81 6.18 o 3 14 0 170.93 169.73 13.99 o 4 14 0 253.80 258.05 18.84 o 1 15 0 0.00 2.02 1.52 o 2 15 0 273.02 284.09 18.52 o 3 15 0 67.31 78.59 7.75 o 0 16 0 0.30 0.00 3.06 o 1 16 0 43.67 41.90 2.74 o 2 16 0 66.68 77.85 7.66 o 1 17 0 3.37 3.06 3.06 o -5 0 1 188.36 188.16 7.60 o -3 0 1 2070.26 2031.00 54.64 o 3 0 1 283.02 268.02 7.65 o 5 0 1 80.81 90.54 6.20 o -7 1 1 205.50 212.26 17.06 o -6 1 1 33.89 37.24 2.34 o -5 1 1 254.31 249.49 5.89 o -4 1 1 601.20 604.70 13.13 o -3 1 1 2.90 5.73 2.43 o -2 1 1 66.13 54.55 1.57 o 1 1 1 1861.13 1723.47 53.66 o 2 1 1 1458.07 1438.59 37.57 o 3 1 1 1296.68 1289.45 31.41 o 4 1 1 1705.49 1687.61 45.03 o 5 1 1 51.12 50.88 3.07 o 6 1 1 33.85 23.19 3.04 o -6 2 1 3.79 3.57 1.77 o -5 2 1 185.80 190.93 4.70 o -4 2 1 1154.17 1147.77 23.93 o -3 2 1 133.39 127.43 2.85 o -2 2 1 980.96 962.47 18.68 o -1 2 1 0.02 1.57 1.57 o 0 2 1 394.01 469.33 27.59 o 1 2 1 116.76 121.68 4.43 o 2 2 1 4834.24 4766.39 112.16 o 3 2 1 80.16 80.87 2.25 o 4 2 1 76.16 62.79 5.22 o 5 2 1 2.84 2.56 1.38 o 6 2 1 1.02 3.10 3.08 o -6 3 1 127.78 124.44 5.22 o -5 3 1 14.45 17.20 1.53 o -4 3 1 20.29 20.36 0.85 o -3 3 1 8.52 7.52 0.77 o -2 3 1 1787.06 1775.94 37.72 o -1 3 1 3783.38 3461.61 87.78 o 0 3 1 199.12 153.25 5.97 o 1 3 1 7.82 7.65 1.52 o 2 3 1 413.95 365.45 10.84 o 3 3 1 679.05 676.25 17.22 o 4 3 1 204.35 201.14 6.61 o 5 3 1 26.57 24.72 2.19 o 6 3 1 31.52 32.48 4.64 o -6 4 1 33.70 29.08 4.78 o -5 4 1 838.40 849.07 18.61 o -4 4 1 58.20 54.79 2.12 o -3 4 1 653.58 651.69 13.02 o -2 4 1 34.65 32.78 1.02 o -1 4 1 5256.92 5222.42 112.14 o 1 4 1 72.58 91.81 4.69 o 2 4 1 218.39 203.24 11.89 o 3 4 1 0.41 1.52 1.52 o 4 4 1 4.99 6.54 1.54 o 5 4 1 20.87 23.20 2.58 o 6 4 1 1.06 3.09 4.64 o -6 5 1 2.68 3.11 3.11 o -5 5 1 18.41 20.47 1.53 o -4 5 1 77.28 75.30 3.15 o -3 5 1 485.72 480.16 10.55 o -2 5 1 1095.28 1091.33 24.29 o -1 5 1 45.96 37.55 2.16 o 0 5 1 1634.72 1584.38 44.30 o 1 5 1 353.61 313.97 14.13 o 2 5 1 599.67 568.12 21.79 o 3 5 1 209.30 187.35 10.97 o 4 5 1 271.93 266.46 8.98 o 5 5 1 0.08 0.77 1.09 o 6 5 1 6.87 12.39 4.64 o -6 6 1 4.03 0.00 4.66 o -5 6 1 18.37 19.16 1.66 o -4 6 1 3367.84 3432.46 93.67 o -3 6 1 133.64 138.41 3.51 o -2 6 1 2003.17 2065.50 118.86 o -1 6 1 785.85 779.82 28.52 o 0 6 1 12.91 20.82 2.04 o 1 6 1 79.31 78.17 3.15 o 2 6 1 1558.77 1457.28 74.17 o 3 6 1 2.75 6.11 1.52 o 4 6 1 102.74 101.66 4.39 o 5 6 1 71.89 77.34 4.92 o 6 6 1 4.71 6.20 4.64 o -6 7 1 46.28 51.33 6.24 o -5 7 1 16.41 17.90 1.30 o -4 7 1 14.55 11.42 2.01 o -3 7 1 733.88 737.54 17.56 o -2 7 1 7.66 7.97 1.50 o -1 7 1 125.90 124.44 5.71 o 0 7 1 74.70 70.44 1.80 o 1 7 1 187.25 194.23 19.97 o 2 7 1 143.68 133.00 6.21 o 3 7 1 35.28 27.51 3.06 o 4 7 1 108.74 115.25 13.16 o 5 7 1 2.42 4.18 1.50 o 6 7 1 3.45 0.00 4.63 o -6 8 1 92.83 104.20 9.37 o -5 8 1 345.42 359.31 28.62 o -4 8 1 76.92 76.64 2.45 o -3 8 1 2.29 1.55 2.31 o -2 8 1 394.92 411.84 26.18 o -1 8 1 376.77 415.93 12.12 o 0 8 1 425.69 405.89 13.11 o 1 8 1 6.90 6.14 1.54 o 2 8 1 2.56 1.52 1.52 o 3 8 1 30.05 29.07 3.06 o 4 8 1 32.81 27.57 3.08 o 5 8 1 119.75 135.13 9.27 o -6 9 1 300.92 337.29 21.90 o -5 9 1 20.94 23.29 3.11 o -4 9 1 97.56 97.59 7.78 o -3 9 1 170.34 168.18 5.62 o -2 9 1 640.72 626.93 29.43 o -1 9 1 134.17 135.25 3.34 o 0 9 1 5.80 3.06 1.53 o 1 9 1 870.81 833.51 44.04 o 2 9 1 0.94 1.54 1.54 o 3 9 1 285.54 285.02 14.03 o 4 9 1 282.13 288.07 14.02 o 5 9 1 0.00 1.54 3.06 o -5 10 1 16.27 21.74 6.21 o -4 10 1 157.76 167.36 9.39 o -3 10 1 1.47 1.02 1.52 o -2 10 1 529.03 327.25 119.31 o -1 10 1 609.42 609.45 28.16 o 0 10 1 685.87 663.18 48.69 o 1 10 1 54.02 56.03 4.85 o 2 10 1 389.54 395.99 20.30 o 3 10 1 4.48 1.54 1.54 o 4 10 1 0.62 3.06 4.60 o 5 10 1 22.00 24.52 4.60 o -5 11 1 66.74 80.79 7.80 o -4 11 1 257.73 269.76 12.62 o -3 11 1 33.88 37.04 4.64 o -2 11 1 51.93 55.76 1.96 o -1 11 1 128.80 125.72 5.26 o 0 11 1 343.53 350.91 16.04 o 1 11 1 171.96 181.19 10.61 o 2 11 1 276.00 251.90 11.02 o 3 11 1 319.86 306.39 14.20 o 4 11 1 238.39 243.08 14.06 o 5 11 1 50.63 58.28 7.69 o -5 12 1 42.27 40.42 6.22 o -4 12 1 100.62 100.82 7.80 o -3 12 1 211.49 217.56 12.46 o -2 12 1 23.25 22.88 2.41 o -1 12 1 29.04 29.07 1.73 o 0 12 1 254.11 254.46 13.87 o 1 12 1 17.79 18.17 1.75 o 2 12 1 0.17 1.54 3.08 o 3 12 1 0.38 3.09 3.09 o 4 12 1 0.82 1.54 4.63 o -4 13 1 40.51 32.59 6.21 o -3 13 1 5.43 4.63 3.09 o -2 13 1 41.78 36.55 1.77 o -1 13 1 0.82 1.78 0.99 o 0 13 1 267.74 281.21 14.66 o 1 13 1 238.85 257.17 12.25 o 2 13 1 73.80 70.58 4.66 o 3 13 1 29.48 35.56 4.66 o 4 13 1 382.37 407.45 28.20 o -4 14 1 294.05 293.27 18.84 o -3 14 1 1.30 -1.54 4.62 o -2 14 1 122.14 125.64 5.51 o -1 14 1 244.63 250.02 9.65 o 0 14 1 17.64 16.72 1.50 o 1 14 1 10.75 11.60 1.34 o 2 14 1 146.50 133.24 7.76 o 3 14 1 4.56 3.09 3.09 o -3 15 1 0.64 0.00 3.08 o -2 15 1 8.03 6.13 3.06 o -1 15 1 194.19 191.71 7.76 o 0 15 1 30.70 22.94 2.16 o 1 15 1 7.01 7.57 1.36 o 2 15 1 76.59 94.74 9.22 o 3 15 1 11.62 10.83 4.64 o -2 16 1 134.54 144.05 10.81 o -1 16 1 652.56 678.54 32.20 o 0 16 1 27.87 30.79 3.04 o 1 16 1 2.16 -3.04 3.04 o 2 16 1 19.89 24.39 4.57 o -1 17 1 1.12 0.00 2.17 o 0 17 1 28.91 26.36 2.54 o 1 17 1 14.03 16.73 4.57 o -6 0 2 19.93 16.90 3.80 o -4 0 2 20.12 19.22 1.09 o -2 0 2 6140.43 6367.65 209.11 o 0 0 2 2344.25 2417.02 74.20 o 2 0 2 222.98 223.22 9.44 o 4 0 2 452.16 453.79 21.75 o 6 0 2 180.16 207.42 15.64 o -7 1 2 111.02 111.60 9.25 o -6 1 2 39.21 41.64 2.59 o -5 1 2 9.17 7.62 1.52 o -4 1 2 35.16 34.75 1.54 o -3 1 2 462.21 451.75 11.23 o -2 1 2 192.68 192.72 4.64 o -1 1 2 296.14 335.86 7.72 o 0 1 2 2733.56 2638.14 56.42 o 1 1 2 2905.45 3158.91 135.51 o 2 1 2 70.07 60.36 2.20 o 3 1 2 9.27 6.95 1.08 o 4 1 2 323.84 305.63 8.86 o 5 1 2 17.00 20.10 2.18 o 6 1 2 0.10 3.09 4.63 o -7 2 2 0.19 0.00 4.59 o -6 2 2 161.58 159.52 5.58 o -5 2 2 16.94 16.65 1.53 o -4 2 2 175.70 180.26 4.05 o -3 2 2 877.82 887.17 20.16 o -2 2 2 60.80 60.01 1.57 o -1 2 2 725.97 732.22 16.31 o 0 2 2 422.93 369.36 7.74 o 1 2 2 1248.47 1354.76 64.02 o 2 2 2 182.69 176.18 5.77 o 3 2 2 96.08 94.44 3.29 o 4 2 2 296.16 289.17 9.74 o 5 2 2 0.58 0.00 2.31 o 6 2 2 90.24 100.23 7.78 o -7 3 2 18.42 18.41 6.14 o -6 3 2 69.05 71.53 3.82 o -5 3 2 432.78 442.80 10.21 o -4 3 2 99.99 100.76 3.09 o -3 3 2 0.04 1.03 1.21 o -2 3 2 20.18 21.00 0.87 o -1 3 2 3487.83 3476.63 72.92 o 0 3 2 352.83 444.12 10.39 o 2 3 2 330.71 333.42 18.06 o 3 3 2 53.92 52.44 2.18 o 4 3 2 0.49 -0.51 1.53 o 5 3 2 108.35 99.14 5.15 o 6 3 2 364.10 405.56 26.51 o -6 4 2 0.09 -2.87 3.29 o -5 4 2 277.62 270.52 6.91 o -4 4 2 133.38 124.34 3.26 o -3 4 2 14.67 16.05 0.97 o -2 4 2 1524.53 1588.69 33.08 o -1 4 2 21.93 21.11 0.76 o 0 4 2 953.53 958.61 33.93 o 1 4 2 50.23 47.78 2.95 o 2 4 2 668.57 634.01 18.11 o 3 4 2 61.66 54.03 2.18 o 4 4 2 337.08 365.14 16.32 o 5 4 2 123.37 120.04 5.55 o 6 4 2 5.23 15.41 6.17 o -6 5 2 69.45 62.22 3.74 o -5 5 2 280.24 286.14 9.53 o -4 5 2 10.79 10.95 0.97 o -3 5 2 6.28 6.05 0.77 o -2 5 2 3.53 1.54 0.89 o -1 5 2 2580.12 2715.85 94.04 o 0 5 2 2358.65 2477.46 105.38 o 1 5 2 0.22 1.51 1.51 o 2 5 2 94.43 97.29 3.34 o 3 5 2 72.98 74.50 11.67 o 4 5 2 116.37 113.35 3.79 o 5 5 2 37.77 37.90 2.52 o 6 5 2 67.69 78.57 9.27 o -6 6 2 0.24 3.11 3.11 o -5 6 2 22.17 21.75 2.00 o -4 6 2 14.51 13.94 0.97 o -3 6 2 165.38 183.82 4.21 o -2 6 2 11.22 13.29 0.76 o -1 6 2 609.32 598.50 21.82 o 0 6 2 250.93 235.93 9.24 o 1 6 2 501.69 506.83 22.30 o 2 6 2 0.69 -1.51 1.51 o 3 6 2 1.29 0.00 3.04 o 4 6 2 200.52 215.33 11.11 o 5 6 2 67.91 65.31 3.66 o 6 6 2 2.65 3.08 4.62 o -6 7 2 37.19 37.29 6.22 o -5 7 2 58.98 63.09 2.71 o -4 7 2 253.97 268.01 6.46 o -3 7 2 249.58 256.21 5.78 o -2 7 2 10.08 12.50 0.76 o -1 7 2 397.56 428.65 21.88 o 0 7 2 3983.45 3969.15 162.27 o 1 7 2 176.96 164.21 7.85 o 2 7 2 9.81 7.61 1.52 o 3 7 2 165.47 157.47 7.68 o 4 7 2 216.44 204.69 10.74 o 5 7 2 20.86 24.38 4.57 o -6 8 2 8.26 9.33 4.67 o -5 8 2 0.39 2.56 3.08 o -4 8 2 5.89 6.03 0.95 o -3 8 2 114.88 117.42 6.41 o -2 8 2 1092.31 1127.66 37.41 o -1 8 2 112.99 113.15 5.56 o 0 8 2 0.14 0.00 1.45 o 1 8 2 186.11 187.60 17.45 o 2 8 2 91.11 91.55 4.64 o 3 8 2 426.34 432.15 21.53 o 4 8 2 205.68 209.00 10.74 o 5 8 2 234.04 256.64 15.36 o -6 9 2 15.07 18.67 4.67 o -5 9 2 200.57 206.73 14.04 o -4 9 2 432.65 250.35 160.90 o -3 9 2 3.92 3.26 0.94 o -2 9 2 35.36 34.35 2.13 o -1 9 2 1045.76 1070.41 45.58 o 0 9 2 0.28 1.00 0.87 o 1 9 2 16.75 14.25 1.31 o 2 9 2 0.94 -1.52 1.52 o 3 9 2 121.54 118.61 6.17 o 4 9 2 20.42 19.69 3.04 o 5 9 2 120.77 115.14 10.66 o -5 10 2 77.82 83.95 7.79 o -4 10 2 0.13 1.02 1.55 o -3 10 2 332.82 203.75 117.94 o -2 10 2 95.37 87.32 5.71 o -1 10 2 204.23 203.04 6.08 o 0 10 2 95.76 104.73 8.85 o 1 10 2 701.25 705.35 35.10 o 2 10 2 66.95 69.14 4.66 o 3 10 2 40.41 29.01 4.59 o 4 10 2 129.47 138.18 9.19 o 5 10 2 4.08 6.06 6.06 o -5 11 2 5.56 6.22 3.11 o -4 11 2 45.59 45.00 4.67 o -3 11 2 123.45 109.69 5.35 o -2 11 2 8.80 9.59 0.84 o -1 11 2 3.82 2.25 0.75 o 0 11 2 133.81 140.76 8.36 o 1 11 2 157.96 159.87 8.67 o 2 11 2 377.82 381.98 21.86 o 3 11 2 142.23 139.56 7.79 o 4 11 2 129.87 118.91 9.22 o -5 12 2 283.89 314.17 18.84 o -4 12 2 7.98 3.11 3.11 o -3 12 2 50.68 43.74 2.01 o -2 12 2 476.41 500.89 12.72 o -1 12 2 23.18 19.85 1.24 o 0 12 2 398.84 418.00 23.79 o 1 12 2 175.41 183.44 9.30 o 2 12 2 53.65 58.61 6.20 o 3 12 2 24.15 26.18 4.63 o 4 12 2 8.73 6.13 4.60 o -4 13 2 88.16 86.75 7.78 o -3 13 2 96.98 98.07 5.45 o -2 13 2 77.99 80.70 3.17 o -1 13 2 6.73 9.92 1.08 o 0 13 2 43.45 40.09 2.44 o 1 13 2 235.58 247.24 13.77 o 2 13 2 121.14 114.09 7.78 o 3 13 2 0.07 -1.55 3.09 o 4 13 2 43.28 41.60 7.72 o -4 14 2 149.94 143.94 10.91 o -3 14 2 1.12 3.08 3.08 o -2 14 2 4.21 2.04 1.52 o -1 14 2 2.93 4.17 0.99 o 0 14 2 0.69 1.89 1.24 o 1 14 2 134.69 132.44 7.93 o 2 14 2 70.16 70.79 6.20 o 3 14 2 1.48 -3.11 3.11 o -3 15 2 47.18 56.90 6.17 o -2 15 2 12.61 11.74 2.55 o -1 15 2 44.12 41.69 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