#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016841.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_2016841_Fobs loop_ _publ_author_name 'Gerasimenko, A. V.' 'Pushilin, M. A.' 'Davidovich, R. L.' _publ_section_title ; Disordering of the [NbOF~5~]^2{-^} complex anions in bis(glycinium) pentafluoridooxidoniobate(V) and bis(\b-alaninium) pentafluoridooxidoniobate(V) dihydrate ; _journal_coeditor_code SF3082 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m358 _journal_page_last m361 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.609 _cell_angle_beta 86.223 _cell_angle_gamma 74.016 _cell_length_a 6.9552 _cell_length_b 7.2092 _cell_length_c 8.0205 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.6824 _[local]_cod_data_source_file sf3082IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' g1133m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 74.86 _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' 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 0 930.28 841.06 21.81 o 3 0 0 535.78 696.57 14.46 o 4 0 0 251.91 251.85 6.04 o 5 0 0 378.87 361.97 10.25 o 6 0 0 561.79 569.23 12.86 o 7 0 0 146.70 153.46 4.87 o 8 0 0 142.05 135.06 4.77 o 9 0 0 12.93 14.40 2.61 o -9 1 0 124.40 126.21 5.67 o -8 1 0 152.72 163.95 5.48 o -7 1 0 110.32 104.52 3.93 o -6 1 0 187.95 190.14 5.42 o -5 1 0 281.76 286.53 7.09 o -4 1 0 158.49 145.30 3.93 o -3 1 0 96.17 83.82 4.14 o -2 1 0 36.64 61.68 1.80 o -1 1 0 4051.11 3809.72 107.15 o 1 1 0 1560.46 1603.56 45.39 o 2 1 0 384.02 369.24 6.19 o 3 1 0 939.30 936.33 15.18 o 4 1 0 940.19 1003.51 28.81 o 5 1 0 689.65 711.82 41.12 o 6 1 0 203.75 184.99 7.40 o 7 1 0 478.49 429.01 14.65 o 8 1 0 190.62 182.55 8.16 o 9 1 0 73.67 78.48 3.80 o -8 2 0 60.37 65.43 4.88 o -7 2 0 159.69 167.41 5.38 o -6 2 0 134.00 143.11 4.85 o -5 2 0 710.31 743.08 16.17 o -4 2 0 594.47 586.46 12.77 o -3 2 0 675.69 688.68 23.79 o -2 2 0 68.93 60.45 2.61 o -1 2 0 1340.87 1293.62 20.68 o 0 2 0 696.43 714.94 14.21 o 1 2 0 1214.44 1275.71 24.96 o 2 2 0 218.74 225.40 4.37 o 3 2 0 3702.95 3880.78 66.07 o 4 2 0 611.12 635.70 10.73 o 5 2 0 50.74 52.48 1.59 o 6 2 0 50.16 49.78 2.32 o 7 2 0 421.29 444.82 10.76 o 8 2 0 321.39 320.58 12.02 o 9 2 0 230.03 234.09 7.21 o -8 3 0 62.81 62.73 4.95 o -7 3 0 107.99 107.47 6.03 o -6 3 0 268.52 260.34 10.21 o -5 3 0 244.07 247.82 6.54 o -4 3 0 306.53 290.39 7.04 o -3 3 0 166.45 152.93 8.04 o -2 3 0 2119.22 2102.15 33.51 o -1 3 0 479.05 479.50 8.11 o 0 3 0 1133.59 1196.97 19.30 o 1 3 0 26.17 39.52 1.13 o 2 3 0 2259.90 2520.47 40.14 o 3 3 0 1774.15 1955.46 53.17 o 4 3 0 864.24 951.14 15.82 o 5 3 0 1.80 3.41 0.64 o 6 3 0 41.76 46.64 9.36 o 7 3 0 22.11 23.12 1.97 o 8 3 0 203.38 215.51 7.36 o 9 3 0 145.36 146.37 7.76 o -7 4 0 26.96 30.19 3.74 o -6 4 0 145.95 136.66 6.94 o -5 4 0 94.33 104.41 5.49 o -4 4 0 78.86 80.69 4.42 o -3 4 0 114.64 129.20 5.69 o -2 4 0 341.32 349.66 8.20 o -1 4 0 368.43 410.94 10.96 o 0 4 0 623.18 623.85 10.52 o 1 4 0 485.62 465.58 9.32 o 2 4 0 2783.67 2899.67 46.26 o 3 4 0 1142.05 1241.17 20.38 o 4 4 0 321.55 325.69 7.32 o 5 4 0 89.87 89.28 2.45 o 6 4 0 128.74 129.06 3.23 o 7 4 0 213.79 220.22 9.04 o 8 4 0 161.40 164.82 5.47 o 9 4 0 85.42 82.02 4.01 o -6 5 0 77.56 85.20 5.54 o -5 5 0 252.26 250.09 10.21 o -4 5 0 129.87 127.53 6.28 o -3 5 0 186.53 179.02 7.50 o -2 5 0 1.15 0.34 0.82 o -1 5 0 226.81 225.52 5.68 o 0 5 0 7.79 7.18 1.03 o 1 5 0 1634.17 1674.01 27.21 o 2 5 0 460.13 456.60 12.26 o 3 5 0 395.06 430.08 7.88 o 4 5 0 2.63 2.16 0.77 o 5 5 0 385.62 411.50 9.33 o 6 5 0 586.03 591.50 10.81 o 7 5 0 655.33 661.55 15.25 o 8 5 0 78.36 84.68 3.71 o 9 5 0 56.29 64.83 3.49 o -5 6 0 94.64 97.03 5.90 o -4 6 0 198.92 198.59 8.85 o -3 6 0 247.54 255.02 10.16 o -2 6 0 406.42 408.82 14.35 o -1 6 0 34.04 34.41 1.93 o 0 6 0 85.54 83.12 3.07 o 1 6 0 147.53 159.16 4.65 o 2 6 0 237.40 218.19 6.02 o 3 6 0 123.92 130.17 4.10 o 4 6 0 212.05 215.89 4.75 o 5 6 0 297.80 300.24 6.22 o 6 6 0 455.84 459.60 8.89 o 7 6 0 50.92 47.45 2.91 o 8 6 0 33.02 36.62 6.21 o 9 6 0 63.18 69.01 7.89 o -4 7 0 92.18 91.33 5.86 o -3 7 0 174.00 172.46 8.17 o -2 7 0 281.32 280.77 11.13 o -1 7 0 24.40 25.17 2.64 o 0 7 0 161.78 168.90 5.12 o 1 7 0 43.52 40.12 3.39 o 2 7 0 458.72 481.87 11.34 o 3 7 0 224.98 227.10 6.38 o 4 7 0 410.62 423.55 10.29 o 5 7 0 252.99 241.42 6.79 o 6 7 0 69.89 72.19 6.13 o 7 7 0 1.05 0.62 1.05 o 8 7 0 41.82 46.98 3.05 o -3 8 0 47.98 58.77 4.88 o -2 8 0 18.86 21.72 3.33 o -1 8 0 217.53 205.15 9.13 o 0 8 0 80.24 76.44 3.41 o 1 8 0 232.12 235.98 6.79 o 2 8 0 33.38 35.81 2.49 o 3 8 0 116.95 119.67 4.58 o 4 8 0 188.72 187.13 5.89 o 5 8 0 372.07 364.92 9.51 o 6 8 0 70.58 68.55 3.45 o 7 8 0 77.94 80.30 6.30 o -1 9 0 81.32 92.33 6.07 o 0 9 0 66.79 64.93 4.85 o 1 9 0 68.89 79.38 3.68 o 2 9 0 4.15 3.30 1.57 o 3 9 0 40.14 43.14 2.79 o 4 9 0 125.54 122.21 4.73 o 5 9 0 113.12 118.00 7.27 o 6 9 0 106.10 104.21 4.48 o -5 -9 1 43.24 50.86 3.16 o -4 -9 1 85.61 87.80 4.04 o -3 -9 1 87.30 97.49 4.23 o -2 -9 1 110.39 120.57 5.49 o -1 -9 1 90.24 97.97 4.18 o 0 -9 1 72.31 81.02 8.03 o 1 -9 1 93.17 86.23 5.94 o -7 -8 1 150.60 152.36 5.56 o -6 -8 1 16.38 18.61 3.43 o -5 -8 1 131.72 136.85 5.00 o -4 -8 1 108.98 110.56 4.31 o -3 -8 1 175.94 178.39 5.72 o -2 -8 1 88.32 88.10 3.67 o -1 -8 1 4.01 6.64 1.62 o 0 -8 1 92.21 85.74 3.64 o 1 -8 1 125.02 124.98 6.69 o 2 -8 1 130.26 136.46 7.29 o 3 -8 1 40.29 57.76 4.89 o -8 -7 1 196.72 190.22 6.37 o -7 -7 1 70.82 72.03 3.72 o -6 -7 1 220.05 218.29 5.48 o -5 -7 1 222.51 220.89 6.49 o -4 -7 1 342.60 335.08 12.34 o -3 -7 1 235.89 227.90 6.44 o -2 -7 1 1.24 1.42 1.07 o -1 -7 1 1.64 -0.01 1.15 o 0 -7 1 84.53 81.22 3.31 o 1 -7 1 263.95 259.84 6.95 o 2 -7 1 162.43 148.12 7.20 o 3 -7 1 117.43 136.15 7.13 o -9 -6 1 25.84 34.31 4.32 o -8 -6 1 119.00 124.52 4.81 o -7 -6 1 193.27 187.52 4.71 o -6 -6 1 451.67 447.17 8.79 o -5 -6 1 198.72 203.27 4.74 o -4 -6 1 352.68 368.08 7.28 o -3 -6 1 93.69 97.71 2.75 o -2 -6 1 109.56 112.17 6.34 o -1 -6 1 513.40 508.38 11.50 o 0 -6 1 507.37 516.49 11.66 o 1 -6 1 264.73 246.85 6.40 o 2 -6 1 25.75 27.98 2.79 o 3 -6 1 15.56 19.88 2.96 o 4 -6 1 74.85 77.65 5.04 o 5 -6 1 50.28 53.17 4.33 o -9 -5 1 90.90 102.45 4.41 o -8 -5 1 22.12 28.92 2.59 o -7 -5 1 252.77 247.48 7.04 o -6 -5 1 69.08 70.76 2.42 o -5 -5 1 419.04 419.76 8.03 o -4 -5 1 232.94 246.52 5.90 o -3 -5 1 135.39 138.60 3.28 o -2 -5 1 394.39 409.47 7.56 o -1 -5 1 680.87 687.93 11.88 o 0 -5 1 947.50 951.38 15.96 o 1 -5 1 151.88 159.81 4.43 o 2 -5 1 86.63 84.72 4.46 o 3 -5 1 103.78 102.84 5.25 o 4 -5 1 439.84 469.73 16.29 o 5 -5 1 44.28 48.00 3.88 o 6 -5 1 76.56 85.48 5.48 o -9 -4 1 66.40 70.35 5.68 o -8 -4 1 109.04 114.89 4.45 o -7 -4 1 67.04 70.01 3.15 o -6 -4 1 251.20 246.69 5.23 o -5 -4 1 885.68 904.47 15.46 o -4 -4 1 544.09 562.65 9.95 o -3 -4 1 294.55 324.04 12.94 o -2 -4 1 20.25 19.60 1.03 o -1 -4 1 143.83 132.16 3.35 o 0 -4 1 221.68 230.16 4.44 o 1 -4 1 242.43 222.04 4.33 o 2 -4 1 246.26 238.71 4.66 o 3 -4 1 778.64 747.47 23.27 o 4 -4 1 224.14 222.49 8.77 o 5 -4 1 201.26 205.66 8.63 o 6 -4 1 46.87 48.96 4.05 o 7 -4 1 100.60 102.77 6.19 o -9 -3 1 96.44 98.05 4.28 o -8 -3 1 371.60 379.78 9.89 o -7 -3 1 99.40 101.32 3.79 o -6 -3 1 505.26 482.52 19.37 o -5 -3 1 325.90 331.01 6.28 o -4 -3 1 1424.62 1519.19 24.75 o -3 -3 1 1174.17 1275.84 29.93 o -2 -3 1 961.31 953.31 15.67 o -1 -3 1 519.33 522.09 8.86 o 0 -3 1 29.87 58.14 3.92 o 1 -3 1 4.86 2.73 0.47 o 2 -3 1 494.61 491.74 10.66 o 3 -3 1 1200.32 1197.63 24.68 o 4 -3 1 232.95 233.54 6.07 o 5 -3 1 104.29 105.70 3.67 o 6 -3 1 0.91 -0.17 1.60 o 7 -3 1 138.79 143.93 7.31 o 8 -3 1 28.05 32.86 4.18 o -9 -2 1 349.11 344.28 9.60 o -8 -2 1 130.63 126.06 4.57 o -7 -2 1 172.51 172.04 5.67 o -6 -2 1 0.73 2.87 0.94 o -5 -2 1 143.01 146.80 3.22 o -4 -2 1 904.87 915.96 15.18 o -3 -2 1 2335.41 2465.04 49.33 o -2 -2 1 5045.11 5527.92 86.95 o -1 -2 1 1675.18 1667.77 26.61 o 0 -2 1 25.14 10.56 0.57 o 2 -2 1 1794.12 1820.78 35.39 o 3 -2 1 988.38 1004.17 39.85 o 4 -2 1 718.33 717.87 15.42 o 5 -2 1 16.20 19.67 2.38 o 6 -2 1 110.00 110.74 3.92 o 7 -2 1 14.82 16.37 3.07 o 8 -2 1 105.41 115.15 6.65 o -9 -1 1 187.49 198.79 6.53 o -8 -1 1 66.41 66.53 3.22 o -7 -1 1 98.87 106.35 5.35 o -6 -1 1 69.66 69.91 2.78 o -5 -1 1 418.08 408.24 7.59 o -4 -1 1 27.06 22.11 1.94 o -3 -1 1 352.55 322.51 5.65 o -2 -1 1 2000.67 2030.74 32.19 o -1 -1 1 1744.63 1863.82 29.57 o 0 -1 1 2637.31 2505.19 51.93 o 1 -1 1 974.04 895.52 18.01 o 2 -1 1 744.68 780.25 22.21 o 3 -1 1 566.20 550.36 11.70 o 4 -1 1 248.14 266.51 6.41 o 5 -1 1 623.31 638.22 24.68 o 6 -1 1 799.95 847.61 18.53 o 7 -1 1 173.21 182.46 10.36 o 8 -1 1 26.09 31.91 6.42 o 9 -1 1 0.12 4.04 2.22 o -9 0 1 60.27 58.82 3.32 o -8 0 1 188.10 192.08 6.02 o -7 0 1 58.94 54.09 2.94 o -6 0 1 841.57 789.33 17.19 o -5 0 1 442.58 407.29 15.11 o -4 0 1 312.85 308.14 5.50 o -3 0 1 524.58 504.70 17.58 o -2 0 1 579.52 545.59 8.96 o -1 0 1 2284.42 2232.08 61.70 o 1 0 1 612.20 579.31 16.46 o 2 0 1 4.17 8.63 0.79 o 3 0 1 67.41 53.30 1.78 o 4 0 1 13.33 14.55 2.46 o 5 0 1 2285.45 2289.34 46.22 o 6 0 1 638.52 668.58 14.88 o 7 0 1 518.74 527.71 12.46 o 8 0 1 0.27 -0.02 1.32 o 9 0 1 34.84 35.47 3.05 o -9 1 1 75.98 75.48 5.51 o -8 1 1 28.28 34.15 2.68 o -7 1 1 187.06 179.86 5.50 o -6 1 1 401.70 396.32 9.52 o -5 1 1 520.55 526.04 15.82 o -4 1 1 978.86 1022.18 21.17 o -3 1 1 983.37 1052.84 19.71 o -2 1 1 1013.92 990.93 19.41 o -1 1 1 762.27 737.95 14.55 o 2 1 1 2053.40 2205.80 43.77 o 3 1 1 86.89 116.94 7.97 o 4 1 1 207.28 226.73 7.03 o 5 1 1 82.09 75.64 3.96 o 6 1 1 535.45 526.71 12.04 o 7 1 1 121.69 114.58 5.62 o 8 1 1 120.16 127.61 4.68 o 9 1 1 85.36 88.14 4.42 o -8 2 1 65.27 68.83 5.05 o -7 2 1 438.18 459.70 16.31 o -6 2 1 87.14 87.23 9.77 o -5 2 1 54.84 53.16 2.34 o -4 2 1 0.27 -0.43 0.65 o -3 2 1 408.36 419.98 7.23 o -2 2 1 2371.76 2303.09 36.53 o -1 2 1 1888.51 1857.09 74.72 o 0 2 1 4524.85 4614.96 131.09 o 1 2 1 2454.65 2917.86 56.24 o 2 2 1 1302.91 1298.69 20.81 o 3 2 1 240.51 245.53 4.46 o 4 2 1 720.96 778.24 12.95 o 5 2 1 207.85 195.45 13.00 o 6 2 1 379.85 389.73 9.31 o 7 2 1 4.53 5.62 1.31 o 8 2 1 200.74 211.75 11.31 o 9 2 1 89.99 90.60 4.10 o -8 3 1 300.02 308.72 12.72 o -7 3 1 219.96 217.85 9.50 o -6 3 1 178.68 169.75 7.54 o -5 3 1 6.56 6.61 1.77 o -4 3 1 0.22 1.23 0.76 o -3 3 1 421.38 434.74 7.60 o -2 3 1 878.54 882.52 14.47 o -1 3 1 1396.76 1440.62 53.82 o 0 3 1 707.82 723.44 14.59 o 1 3 1 537.61 514.02 8.59 o 2 3 1 34.90 31.71 2.48 o 3 3 1 1417.52 1506.85 24.33 o 4 3 1 555.42 606.87 10.39 o 5 3 1 1496.74 1572.60 25.59 o 6 3 1 26.48 28.78 1.83 o 7 3 1 275.47 281.19 7.47 o 8 3 1 174.44 170.33 9.27 o 9 3 1 295.89 283.78 8.26 o -7 4 1 86.06 77.00 5.32 o -6 4 1 206.54 209.28 9.14 o -5 4 1 170.28 176.40 7.73 o -4 4 1 511.43 530.12 17.42 o -3 4 1 282.09 300.65 10.64 o -2 4 1 89.67 90.44 2.79 o -1 4 1 200.01 189.92 5.69 o 0 4 1 488.17 506.70 13.42 o 1 4 1 920.33 964.71 19.60 o 2 4 1 327.61 353.93 11.06 o 3 4 1 80.89 88.94 2.19 o 4 4 1 318.13 343.39 6.40 o 5 4 1 198.80 215.79 4.49 o 6 4 1 208.02 208.00 5.77 o 7 4 1 439.80 461.27 11.14 o 8 4 1 295.51 299.18 8.22 o 9 4 1 143.62 139.42 5.21 o -6 5 1 39.05 55.27 4.54 o -5 5 1 357.55 350.91 13.13 o -4 5 1 404.73 383.93 13.79 o -3 5 1 183.11 184.76 7.66 o -2 5 1 41.77 34.94 1.85 o -1 5 1 57.48 58.43 2.28 o 0 5 1 977.89 980.83 51.11 o 1 5 1 1259.80 1423.39 36.16 o 2 5 1 1008.68 1081.65 18.43 o 3 5 1 145.70 160.16 3.88 o 4 5 1 287.27 308.22 9.26 o 5 5 1 1.42 3.72 1.03 o 6 5 1 294.63 288.71 5.94 o 7 5 1 60.72 67.34 3.78 o 8 5 1 242.64 258.58 7.45 o 9 5 1 26.78 32.39 2.81 o -5 6 1 92.16 88.49 5.58 o -4 6 1 166.15 154.46 7.47 o -3 6 1 137.89 130.70 6.37 o -2 6 1 28.38 26.58 1.77 o -1 6 1 41.62 45.76 2.18 o 0 6 1 308.33 307.86 17.23 o 1 6 1 580.73 557.42 12.35 o 2 6 1 735.04 761.47 16.27 o 3 6 1 1028.06 1086.37 22.56 o 4 6 1 129.80 136.23 3.35 o 5 6 1 137.64 139.88 3.71 o 6 6 1 11.02 12.55 1.24 o 7 6 1 185.96 190.01 5.87 o 8 6 1 154.06 153.68 5.35 o 9 6 1 116.61 120.58 4.89 o -4 7 1 75.99 79.14 5.40 o -3 7 1 40.20 39.66 3.65 o -2 7 1 42.65 50.66 3.89 o -1 7 1 231.21 233.66 6.39 o 0 7 1 162.45 158.50 4.86 o 1 7 1 127.94 128.14 4.19 o 2 7 1 116.61 108.38 4.30 o 3 7 1 244.86 245.55 14.18 o 4 7 1 159.31 154.83 7.89 o 5 7 1 275.47 285.48 7.64 o 6 7 1 88.04 84.08 3.50 o 7 7 1 309.77 308.67 8.42 o 8 7 1 74.34 68.21 3.56 o 9 7 1 86.80 90.01 5.98 o -3 8 1 41.91 52.81 4.44 o -2 8 1 179.51 187.86 8.83 o -1 8 1 277.71 264.68 7.33 o 0 8 1 118.13 107.21 8.88 o 1 8 1 5.69 4.49 1.40 o 2 8 1 22.76 28.11 2.65 o 3 8 1 48.06 46.73 2.58 o 4 8 1 442.29 440.98 10.92 o 5 8 1 102.70 93.61 3.85 o 6 8 1 258.77 252.26 14.27 o 7 8 1 11.12 9.47 1.86 o -1 9 1 40.11 43.39 4.08 o 0 9 1 44.69 46.07 2.89 o 1 9 1 54.12 52.77 2.96 o 2 9 1 133.35 138.18 4.96 o 3 9 1 255.64 259.36 7.60 o 4 9 1 122.24 116.18 4.54 o 5 9 1 79.23 77.00 4.92 o 6 9 1 58.19 58.45 3.33 o 7 9 1 20.26 15.53 3.40 o 0 10 1 18.91 29.30 3.93 o 1 10 1 73.76 90.02 5.74 o 2 10 1 117.45 135.53 7.16 o 3 10 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