#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234321.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_2234321_Fobs loop_ _publ_author_name 'Fridrichov\'a, Michaela' 'F\'abry, Jan' 'Fejfarov\'a, Karla' 'Krupkov\'a, Radmila' 'Van\N-[Amino(imino)methyl]uronium tetrafluoroborate ; _journal_coeditor_code LH5427 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1114 _journal_page_last o1115 _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 _cell_angle_beta 105.689(3) _cell_angle_gamma 90 _cell_length_a 7.8409(3) _cell_length_b 9.6373(4) _cell_length_c 9.5199(4) _exptl_crystal_F_000 384 _reflns_d_resolution_high ? _[local]_cod_data_source_file lh5427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.83 _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 1 0 0 303.39 259.42 2.50 o 2 0 0 621.39 508.38 5.16 o 3 0 0 11.65 18.21 1.34 o 4 0 0 979.59 963.58 11.09 o 5 0 0 220.16 221.73 2.72 o 6 0 0 269.07 272.54 3.02 o 7 0 0 18.12 21.23 0.83 o 8 0 0 82.94 85.96 1.97 o 9 0 0 1.72 1.87 0.44 o 1 1 0 43.71 42.64 0.83 o 2 1 0 369.10 367.65 2.53 o 3 1 0 916.22 875.94 7.35 o 4 1 0 2065.58 2141.29 13.71 o 5 1 0 515.34 516.38 2.89 o 6 1 0 16.42 14.49 0.55 o 7 1 0 36.54 39.85 0.84 o 8 1 0 441.14 434.10 2.82 o 0 2 0 117.62 108.54 1.33 o 1 2 0 1522.75 1554.05 5.12 o 2 2 0 706.41 673.13 4.75 o 3 2 0 2326.67 2433.56 8.65 o 4 2 0 145.09 159.59 3.02 o 5 2 0 1118.24 1131.80 4.92 o 6 2 0 169.09 175.78 1.81 o 7 2 0 6.50 4.66 0.35 o 8 2 0 3.71 2.48 0.28 o 1 3 0 7909.63 7027.66 27.92 o 2 3 0 1916.00 1981.40 5.83 o 3 3 0 36.05 40.93 1.04 o 4 3 0 17.85 21.47 0.56 o 5 3 0 2.18 4.31 0.32 o 6 3 0 180.83 180.59 2.11 o 7 3 0 643.65 667.93 3.56 o 8 3 0 132.28 132.81 1.74 o 0 4 0 1021.61 1034.29 6.93 o 1 4 0 1000.82 1083.46 4.69 o 2 4 0 212.01 196.56 2.46 o 3 4 0 1.12 1.54 0.32 o 4 4 0 14.14 12.96 0.44 o 5 4 0 229.90 230.34 2.58 o 6 4 0 1.12 0.78 0.25 o 7 4 0 54.87 56.29 1.16 o 8 4 0 74.55 72.16 1.55 o 1 5 0 19.56 21.63 0.90 o 2 5 0 1455.44 1479.84 4.61 o 3 5 0 106.93 113.69 1.39 o 4 5 0 605.74 580.49 3.01 o 5 5 0 0.82 3.06 0.32 o 6 5 0 83.88 77.30 1.78 o 7 5 0 295.98 291.60 2.73 o 8 5 0 0.01 -0.04 0.22 < 0 6 0 2555.58 2596.09 7.92 o 1 6 0 500.45 493.23 3.06 o 2 6 0 90.03 91.88 1.39 o 3 6 0 290.18 294.71 2.62 o 4 6 0 10.69 10.11 0.49 o 5 6 0 22.68 23.91 1.02 o 6 6 0 61.14 59.17 1.46 o 7 6 0 12.69 14.07 0.74 o 1 7 0 123.85 111.72 1.63 o 2 7 0 54.53 52.92 1.12 o 3 7 0 64.84 66.26 1.42 o 4 7 0 28.14 30.36 0.93 o 5 7 0 237.33 235.48 2.56 o 6 7 0 17.86 15.85 0.71 o 7 7 0 18.50 17.40 0.86 o 0 8 0 36.20 36.30 1.32 o 1 8 0 8.41 8.43 0.49 o 2 8 0 5.63 4.90 0.54 o 3 8 0 77.53 75.92 1.54 o 4 8 0 40.20 40.69 0.99 o 5 8 0 190.70 186.06 2.36 o 6 8 0 9.52 8.68 0.44 o 1 9 0 41.08 41.43 1.19 o 2 9 0 32.51 33.45 1.06 o 3 9 0 130.51 132.41 1.75 o 4 9 0 0.03 -0.17 0.23 < 5 9 0 230.53 236.11 2.68 o 0 10 0 15.70 15.86 0.94 o 1 10 0 1.09 2.09 0.34 o 2 10 0 97.30 102.80 1.56 o 3 10 0 208.40 206.67 2.31 o 4 10 0 0.78 0.70 0.20 o 1 11 0 9.02 8.72 0.48 o 2 11 0 7.50 6.95 0.47 o -9 1 1 0.43 0.36 0.18 < -8 1 1 33.31 34.35 0.73 o -7 1 1 273.39 266.92 2.32 o -6 1 1 216.61 215.17 2.01 o -5 1 1 28.19 24.55 0.65 o -4 1 1 1.01 0.83 0.40 < -3 1 1 201.23 191.42 2.64 o -2 1 1 3246.49 3413.54 12.30 o -1 1 1 69.94 95.15 1.69 o 0 1 1 1.82 1.32 0.18 o 1 1 1 1584.96 1641.97 4.78 o 2 1 1 3378.00 3267.03 13.04 o 3 1 1 4533.50 4632.20 13.68 o 4 1 1 4.25 4.05 0.37 o 5 1 1 103.31 95.28 1.25 o 6 1 1 39.44 35.97 0.98 o 7 1 1 4.76 3.45 0.31 o 8 1 1 144.31 143.89 1.86 o -9 2 1 27.98 28.82 1.06 o -8 2 1 258.38 247.06 2.02 o -7 2 1 302.65 289.79 2.27 o -6 2 1 511.43 501.29 3.20 o -5 2 1 1173.42 1136.71 4.00 o -4 2 1 94.14 83.26 1.55 o -3 2 1 495.18 508.61 4.17 o -2 2 1 160.50 151.44 2.39 o -1 2 1 1721.70 1681.03 5.13 o 0 2 1 397.72 324.95 2.69 o 1 2 1 1744.97 1642.61 4.39 o 2 2 1 431.43 433.13 4.06 o 3 2 1 1367.02 1391.99 6.64 o 4 2 1 40.86 36.69 0.83 o 5 2 1 93.68 91.57 1.32 o 6 2 1 127.01 118.46 2.00 o 7 2 1 46.29 43.24 0.97 o 8 2 1 2.09 1.68 0.27 o -8 3 1 0.40 0.85 0.23 o -7 3 1 75.52 79.84 1.27 o -6 3 1 1.90 2.17 0.28 o -5 3 1 2.45 3.00 0.25 o -4 3 1 581.15 574.26 2.71 o -3 3 1 60.54 55.37 1.31 o -2 3 1 319.11 332.57 2.90 o -1 3 1 905.29 895.31 4.69 o 0 3 1 3919.68 3698.88 14.31 o 1 3 1 1534.01 1463.53 5.46 o 2 3 1 765.80 710.39 3.75 o 3 3 1 23.79 29.18 0.81 o 4 3 1 5.90 7.15 0.33 o 5 3 1 58.24 60.16 1.03 o 6 3 1 195.51 182.77 1.84 o 7 3 1 4.64 3.63 0.38 o 8 3 1 11.37 10.64 0.76 o -8 4 1 10.86 12.08 0.54 o -7 4 1 6.06 9.39 0.53 o -6 4 1 282.70 278.03 2.60 o -5 4 1 3.78 4.35 0.30 o -4 4 1 1385.07 1362.41 4.13 o -3 4 1 0.91 4.43 0.52 o -2 4 1 1181.95 1172.45 5.67 o -1 4 1 0.00 0.62 0.25 < 0 4 1 249.24 250.81 2.55 o 1 4 1 269.68 268.92 2.50 o 2 4 1 12.92 16.46 0.62 o 3 4 1 150.22 146.90 1.36 o 4 4 1 109.59 100.15 1.21 o 5 4 1 481.32 477.38 3.09 o 6 4 1 92.33 94.02 1.67 o 7 4 1 164.21 166.52 3.31 o 8 4 1 19.45 20.90 0.78 o -8 5 1 22.78 22.09 0.69 o -7 5 1 13.80 12.50 0.58 o -6 5 1 0.18 0.93 0.30 o -5 5 1 0.01 0.77 0.24 o -4 5 1 3.67 3.84 0.30 o -3 5 1 475.02 467.48 2.76 o -2 5 1 62.48 65.56 1.11 o -1 5 1 23.35 25.85 0.90 o 0 5 1 165.68 173.43 2.66 o 1 5 1 52.40 51.78 1.26 o 2 5 1 3673.44 3725.30 8.03 o 3 5 1 615.60 594.32 2.98 o 4 5 1 0.34 1.99 0.29 o 5 5 1 319.29 327.59 2.76 o 6 5 1 7.73 8.32 0.60 o 7 5 1 3.79 4.16 0.46 o -7 6 1 0.02 0.03 0.18 < -6 6 1 6.72 7.68 0.52 o -5 6 1 86.83 87.71 1.50 o -4 6 1 9.41 11.05 0.50 o -3 6 1 162.00 169.85 2.03 o -2 6 1 614.68 632.89 3.22 o -1 6 1 105.06 103.93 1.31 o 0 6 1 60.21 63.65 0.95 o 1 6 1 2949.91 2979.68 6.44 o 2 6 1 471.98 435.56 3.16 o 3 6 1 0.01 0.24 0.21 < 4 6 1 16.50 17.16 0.75 o 5 6 1 149.12 153.39 2.26 o 6 6 1 28.87 30.13 1.01 o 7 6 1 15.62 14.95 0.70 o -7 7 1 85.85 79.09 1.17 o -6 7 1 0.05 1.01 0.27 o -5 7 1 9.52 9.37 0.51 o -4 7 1 66.42 63.73 1.40 o -3 7 1 79.60 82.42 1.40 o -2 7 1 350.52 345.26 2.84 o -1 7 1 291.64 284.64 2.49 o 0 7 1 5.01 4.93 0.32 o 1 7 1 60.95 65.50 1.20 o 2 7 1 81.14 77.20 1.51 o 3 7 1 28.18 26.01 0.93 o 4 7 1 254.55 261.79 2.75 o 5 7 1 70.28 68.88 1.20 o 6 7 1 215.88 196.04 3.18 o -6 8 1 3.03 2.63 0.29 o -5 8 1 70.43 71.90 1.22 o -4 8 1 189.83 195.41 1.99 o -3 8 1 226.34 233.29 2.81 o -2 8 1 622.00 630.81 4.16 o -1 8 1 95.10 90.36 1.51 o 0 8 1 174.54 171.88 2.01 o 1 8 1 41.57 38.23 1.00 o 2 8 1 193.29 200.59 2.26 o 3 8 1 225.59 227.47 2.62 o 4 8 1 549.06 560.96 4.38 o 5 8 1 16.98 16.09 0.67 o 6 8 1 118.53 115.23 3.28 o -5 9 1 14.79 14.79 0.54 o -4 9 1 7.56 8.67 0.45 o -3 9 1 5.40 5.81 0.47 o -2 9 1 7.09 7.68 0.47 o -1 9 1 552.03 565.33 4.31 o 0 9 1 249.98 248.21 2.39 o 1 9 1 1.88 1.35 0.37 o 2 9 1 184.28 186.36 2.59 o 3 9 1 243.08 237.42 2.50 o 4 9 1 243.40 247.13 2.65 o 5 9 1 14.40 16.02 1.28 o -4 10 1 24.98 24.14 0.85 o -3 10 1 2.41 2.59 0.28 o -2 10 1 33.07 31.26 0.87 o -1 10 1 0.10 0.53 0.22 < 0 10 1 187.49 182.92 2.01 o 1 10 1 0.08 0.09 0.21 < 2 10 1 81.27 85.12 1.60 o 3 10 1 61.40 63.07 1.26 o 4 10 1 0.01 0.21 0.22 < -2 11 1 37.81 35.74 1.20 o -1 11 1 40.15 35.81 0.86 o 0 11 1 3.08 2.53 0.43 o 1 11 1 15.16 12.94 0.57 o 2 11 1 98.72 98.74 2.06 o -9 0 2 0.94 2.84 0.38 o -8 0 2 62.87 65.25 1.56 o -7 0 2 322.20 321.38 3.56 o -6 0 2 696.66 683.90 4.22 o -5 0 2 108.36 118.17 1.54 o -4 0 2 37.52 34.52 1.47 o -3 0 2 3.33 3.01 0.44 o -2 0 2 633.08 688.08 5.57 o -1 0 2 3454.81 3745.63 11.93 o 0 0 2 1033.59 1105.14 5.94 o 1 0 2 220.80 235.24 2.63 o 2 0 2 2567.60 2740.94 12.35 o 3 0 2 416.90 367.27 4.29 o 4 0 2 2824.70 2956.87 8.21 o 5 0 2 1186.12 1196.74 5.96 o 6 0 2 47.86 48.82 1.31 o 7 0 2 3.43 3.23 0.41 o 8 0 2 3.11 2.75 0.44 o -9 1 2 37.98 34.74 0.75 o -8 1 2 11.14 9.79 0.41 o -7 1 2 402.38 391.14 2.59 o -6 1 2 307.04 299.94 2.17 o -5 1 2 18.69 16.90 0.45 o -4 1 2 1458.07 1442.10 6.17 o -3 1 2 870.80 855.82 4.19 o -2 1 2 287.11 277.38 3.24 o -1 1 2 1859.94 1741.43 6.00 o 0 1 2 614.73 573.84 4.76 o 1 1 2 1938.86 1923.38 4.59 o 2 1 2 6.00 5.92 0.32 o 3 1 2 615.73 580.62 4.32 o 4 1 2 89.21 85.44 1.05 o 5 1 2 249.96 260.66 2.07 o 6 1 2 247.55 262.38 2.13 o 7 1 2 27.91 26.91 0.76 o 8 1 2 30.95 31.71 1.01 o -9 2 2 95.10 92.60 1.96 o -8 2 2 6.63 6.91 0.39 o -7 2 2 11.96 13.59 0.60 o -6 2 2 92.39 92.73 1.27 o -5 2 2 59.68 52.51 0.87 o -4 2 2 22.87 23.49 0.85 o -3 2 2 161.69 170.51 2.54 o -2 2 2 224.49 218.90 2.67 o -1 2 2 551.45 529.50 2.74 o 0 2 2 4358.77 4524.03 20.98 o 1 2 2 315.75 313.22 2.78 o 2 2 2 179.87 174.25 1.85 o 3 2 2 6.97 5.46 0.44 o 4 2 2 747.01 783.50 3.42 o 5 2 2 319.73 318.41 2.18 o 6 2 2 58.19 56.84 1.02 o 7 2 2 136.83 139.64 1.96 o 8 2 2 0.01 0.15 0.18 < -9 3 2 14.60 18.42 0.82 o -8 3 2 295.92 282.78 2.73 o -7 3 2 210.09 211.68 1.93 o -6 3 2 34.82 31.11 0.75 o -5 3 2 66.55 68.46 0.95 o -4 3 2 5.93 6.89 0.32 o -3 3 2 1290.79 1265.22 6.56 o -2 3 2 1382.05 1403.73 6.44 o -1 3 2 464.40 417.68 3.04 o 0 3 2 4098.03 4312.84 11.86 o 1 3 2 603.08 630.01 4.17 o 2 3 2 35.69 34.65 0.88 o 3 3 2 107.59 118.52 1.24 o 4 3 2 51.65 51.46 0.87 o 5 3 2 178.26 184.58 1.83 o 6 3 2 6.94 7.34 0.46 o 7 3 2 90.89 88.83 1.66 o 8 3 2 64.84 61.49 1.65 o -8 4 2 98.45 94.65 1.34 o -7 4 2 274.72 275.56 2.87 o -6 4 2 435.13 430.44 3.79 o -5 4 2 490.33 482.88 2.57 o -4 4 2 133.48 137.38 1.54 o -3 4 2 832.55 802.90 4.68 o -2 4 2 1.38 1.12 0.28 o -1 4 2 15.54 18.80 0.83 o 0 4 2 2594.47 2562.53 8.81 o 1 4 2 90.96 96.60 1.65 o 2 4 2 3.74 4.29 0.41 o 3 4 2 3.28 3.12 0.27 o 4 4 2 1220.81 1209.52 4.52 o 5 4 2 0.02 0.57 0.27 < 6 4 2 229.11 223.03 2.42 o 7 4 2 0.53 0.97 0.29 o -8 5 2 5.34 5.21 0.39 o -7 5 2 159.50 172.53 2.18 o -6 5 2 92.40 90.55 1.48 o -5 5 2 20.70 19.64 0.58 o -4 5 2 103.52 96.11 1.39 o -3 5 2 232.96 246.10 1.92 o -2 5 2 16.74 16.93 0.64 o -1 5 2 190.67 202.08 3.47 o 0 5 2 128.23 131.24 2.11 o 1 5 2 1707.90 1718.46 5.72 o 2 5 2 1098.86 1122.36 4.19 o 3 5 2 68.27 68.09 1.04 o 4 5 2 734.39 717.47 3.55 o 5 5 2 16.60 17.22 0.70 o 6 5 2 220.67 232.15 2.80 o 7 5 2 41.13 39.55 1.51 o -7 6 2 119.00 117.60 1.85 o -6 6 2 8.53 8.08 0.49 o -5 6 2 4.58 4.07 0.29 o -4 6 2 396.16 391.97 3.16 o -3 6 2 585.98 576.92 3.13 o -2 6 2 81.05 73.73 1.27 o -1 6 2 769.12 778.14 4.00 o 0 6 2 1.12 1.86 0.22 o 1 6 2 15.64 14.03 0.53 o 2 6 2 50.79 51.97 1.13 o 3 6 2 5.02 5.68 0.40 o 4 6 2 72.92 73.14 1.91 o 5 6 2 492.10 509.34 4.93 o 6 6 2 2.09 2.36 0.39 o 7 6 2 57.94 59.65 2.29 o -7 7 2 6.10 6.46 0.44 o -6 7 2 415.29 409.59 3.62 o -5 7 2 0.51 0.51 0.21 < -4 7 2 172.78 177.31 1.93 o -3 7 2 104.73 106.55 1.48 o -2 7 2 36.33 36.18 0.89 o -1 7 2 263.51 240.24 2.34 o 0 7 2 26.95 26.62 0.78 o 1 7 2 244.29 231.02 2.28 o 2 7 2 56.71 52.78 1.34 o 3 7 2 78.45 83.44 1.62 o 4 7 2 6.08 8.24 0.69 o 5 7 2 31.38 33.90 1.03 o 6 7 2 7.02 6.38 0.49 o -6 8 2 0.92 2.11 0.31 o -5 8 2 150.46 145.61 1.75 o -4 8 2 8.61 8.12 0.44 o -3 8 2 53.58 58.14 1.18 o -2 8 2 0.36 0.56 0.26 < -1 8 2 49.26 51.35 1.18 o 0 8 2 191.61 189.34 2.22 o 1 8 2 36.31 36.01 0.90 o 2 8 2 225.38 225.69 2.68 o 3 8 2 40.79 45.80 1.14 o 4 8 2 64.29 66.28 1.74 o 5 8 2 4.77 5.47 0.47 o -5 9 2 0.33 0.80 0.24 o -4 9 2 25.33 24.31 0.81 o -3 9 2 10.07 10.42 0.54 o -2 9 2 376.08 380.49 2.94 o -1 9 2 573.61 599.11 4.37 o 0 9 2 63.11 63.27 1.21 o 1 9 2 12.63 12.51 0.62 o 2 9 2 225.95 232.77 3.31 o 3 9 2 18.06 19.83 0.81 o 4 9 2 2.16 3.36 0.33 o -4 10 2 2.47 2.21 0.28 o -3 10 2 26.46 24.60 0.82 o -2 10 2 6.97 9.01 0.58 o -1 10 2 134.38 130.40 1.61 o 0 10 2 24.49 24.74 0.63 o 1 10 2 20.43 19.69 0.79 o 2 10 2 1.17 1.95 0.34 o 3 10 2 9.29 9.49 0.73 o -2 11 2 2.48 2.92 0.39 o -1 11 2 9.69 12.22 0.53 o 0 11 2 10.52 10.43 0.76 o 1 11 2 0.58 0.64 0.27 < -9 1 3 0.98 1.49 0.18 o -8 1 3 337.59 339.28 3.32 o -7 1 3 237.75 236.56 1.92 o -6 1 3 753.42 725.06 3.16 o -5 1 3 79.22 72.77 0.86 o -4 1 3 894.99 876.69 4.78 o -3 1 3 2293.22 2418.60 9.99 o -2 1 3 2393.00 2391.38 6.37 o -1 1 3 83.00 70.76 1.30 o 0 1 3 318.20 297.60 2.84 o 1 1 3 209.89 204.61 1.61 o 2 1 3 387.07 382.48 2.50 o 3 1 3 1664.08 1684.50 4.68 o 4 1 3 6.35 7.10 0.35 o 5 1 3 4.13 5.78 0.39 o 6 1 3 20.13 24.70 0.74 o 7 1 3 144.77 151.04 1.65 o -9 2 3 211.93 218.34 2.12 o -8 2 3 3.15 3.48 0.33 o -7 2 3 685.48 709.79 3.94 o -6 2 3 18.65 19.60 0.55 o -5 2 3 1308.35 1285.17 3.99 o -4 2 3 2053.25 2050.27 5.61 o -3 2 3 12.82 14.60 0.71 o -2 2 3 1238.01 1228.43 5.17 o -1 2 3 117.75 135.48 1.68 o 0 2 3 600.40 618.04 3.28 o 1 2 3 308.55 304.77 2.51 o 2 2 3 256.22 245.30 2.43 o 3 2 3 269.37 271.74 1.79 o 4 2 3 25.02 25.90 0.61 o 5 2 3 302.34 309.83 2.36 o 6 2 3 134.62 141.98 2.04 o 7 2 3 31.69 28.80 0.82 o -9 3 3 2.28 0.99 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