#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104204.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_2104204_Fobs loop_ _publ_author_name 'Udovenko, Anatoly A.' 'Laptash, Natalia M.' _publ_section_title ; Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 527 _journal_page_last 533 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.195 _cell_angle_gamma 90.000 _cell_length_a 14.4051 _cell_length_b 5.9715 _cell_length_c 7.2312 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.5647 _[local]_cod_data_source_file bp5012233Ksup3.hkl _[local]_cod_data_source_block 233K #BEGIN Tags that were not found in dictionaries: _shelx_title ' r5 in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 236.53 _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' 'x+1/2, y+1/2, z' '-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 1 -5 0 5125.95 5318.54 180.96 o 2 -4 0 610.41 582.61 12.53 o 4 -4 0 7983.44 7987.15 291.04 o 8 -4 0 2855.17 3059.78 79.44 o 10 -4 0 3898.83 3966.44 103.15 o 12 -4 0 90.08 94.76 3.32 o 14 -4 0 1787.91 1752.78 46.12 o 16 -4 0 668.71 688.68 18.77 o 18 -4 0 276.28 247.63 10.65 o 20 -4 0 703.76 736.06 26.67 o 22 -4 0 1.24 2.80 1.81 o 1 -3 0 4684.74 4403.71 98.59 o 3 -3 0 236.58 196.77 9.58 o 5 -3 0 2845.05 2602.63 93.06 o 7 -3 0 547.75 528.28 13.10 o 9 -3 0 6052.36 6207.67 158.50 o 11 -3 0 2063.93 2065.61 52.67 o 13 -3 0 460.34 460.02 12.72 o 15 -3 0 3253.39 3349.41 86.95 o 17 -3 0 20.67 18.71 1.80 o 19 -3 0 915.02 894.77 33.03 o 21 -3 0 356.80 369.12 15.01 o 23 -3 0 187.98 178.87 8.79 o 0 -2 0 11397.22 12393.64 444.12 o 2 -2 0 279.29 242.18 8.78 o 4 -2 0 1103.35 1534.18 43.25 o 6 -2 0 7315.95 7251.26 198.13 o 8 -2 0 251.11 249.46 6.90 o 10 -2 0 3406.44 3404.27 71.12 o 12 -2 0 1022.10 992.57 30.80 o 14 -2 0 2190.70 2340.37 60.11 o 16 -2 0 897.69 901.66 24.59 o 18 -2 0 338.23 333.88 10.10 o 20 -2 0 888.65 889.65 32.48 o 22 -2 0 13.79 12.53 2.14 o 24 -2 0 515.81 499.36 20.61 o 1 -1 0 18264.49 16359.43 637.55 o 3 -1 0 2481.48 2663.40 167.43 o 5 -1 0 5943.96 5737.78 211.20 o 7 -1 0 103.25 70.95 2.29 o 9 -1 0 11218.27 11223.57 438.88 o 11 -1 0 2145.64 2134.85 43.11 o 13 -1 0 567.97 557.13 12.60 o 15 -1 0 4117.99 4119.63 156.02 o 17 -1 0 25.51 27.21 2.97 o 19 -1 0 1087.24 1106.41 39.46 o 21 -1 0 496.52 504.90 19.45 o 23 -1 0 257.12 256.27 11.30 o 25 -1 0 502.61 549.47 21.60 o 2 0 0 1443.03 1390.44 54.28 o 4 0 0 23093.12 19374.45 514.75 o 6 0 0 17606.96 17279.71 458.68 o 8 0 0 11072.86 11718.30 592.70 o 10 0 0 6569.18 6320.29 112.61 o 12 0 0 234.94 233.18 4.75 o 14 0 0 3175.18 3211.99 57.68 o 16 0 0 906.43 940.73 17.52 o 18 0 0 339.39 326.39 6.74 o 20 0 0 1169.43 1144.05 41.25 o 22 0 0 7.03 8.40 1.98 o 24 0 0 646.16 623.76 24.07 o 3 1 0 2480.99 2673.79 82.52 o 5 1 0 5953.34 5781.73 230.66 o 7 1 0 104.79 64.57 1.85 o 9 1 0 11220.98 11086.80 177.04 o 11 1 0 2147.93 2126.92 48.49 o 13 1 0 569.75 547.67 10.44 o 15 1 0 4120.04 4255.73 93.19 o 17 1 0 25.50 29.94 1.98 o 19 1 0 1087.42 1090.25 23.02 o 21 1 0 496.03 494.62 13.39 o 23 1 0 257.04 255.10 11.30 o 25 1 0 502.64 543.27 21.60 o 0 2 0 11373.80 11811.12 432.41 o 2 2 0 279.43 252.16 4.75 o 4 2 0 1099.24 1677.17 40.51 o 6 2 0 7315.70 7544.75 136.63 o 8 2 0 246.71 252.70 6.26 o 10 2 0 3403.91 3348.65 60.97 o 12 2 0 1021.84 993.18 18.28 o 14 2 0 2190.52 2292.14 41.65 o 16 2 0 898.52 914.14 17.03 o 18 2 0 338.23 333.95 6.95 o 20 2 0 887.47 878.44 18.93 o 22 2 0 13.75 12.49 1.81 o 24 2 0 516.16 538.87 21.53 o 1 3 0 4674.71 4649.80 113.91 o 3 3 0 237.61 203.97 4.56 o 5 3 0 2842.13 2693.58 38.73 o 7 3 0 547.50 518.56 8.67 o 9 3 0 6046.33 6179.09 90.53 o 11 3 0 2061.53 2016.08 29.52 o 13 3 0 460.67 451.18 8.81 o 15 3 0 3253.91 3359.99 60.31 o 17 3 0 20.97 19.09 1.26 o 19 3 0 914.30 913.34 19.38 o 21 3 0 356.53 372.81 10.56 o 23 3 0 187.77 188.65 6.27 o 0 4 0 31443.20 31310.96 772.21 o 2 4 0 611.13 590.37 9.64 o 4 4 0 7997.78 7933.77 105.46 o 6 4 0 6223.94 6253.51 90.50 o 8 4 0 2854.81 3094.86 44.62 o 10 4 0 3898.60 4020.23 57.93 o 12 4 0 89.38 82.39 2.45 o 14 4 0 1788.59 1762.43 32.05 o 16 4 0 669.77 669.70 13.01 o 18 4 0 276.40 257.23 6.38 o 20 4 0 702.89 693.88 18.50 o 22 4 0 1.21 4.14 1.73 o 1 5 0 5127.52 5445.16 78.14 o 3 5 0 1465.29 1427.11 25.16 o 5 5 0 4136.49 4085.06 64.04 o 7 5 0 10.30 12.15 1.81 o 9 5 0 4017.93 4094.85 71.43 o 11 5 0 862.31 834.94 15.25 o 13 5 0 389.90 392.95 7.72 o 15 5 0 1855.64 1920.66 48.84 o 17 5 0 26.02 26.05 2.97 o 19 5 0 638.34 650.13 24.25 o 21 5 0 268.80 285.74 12.30 o 0 6 0 2754.68 2779.50 68.61 o 2 6 0 160.45 149.61 2.64 o 4 6 0 462.46 465.99 7.09 o 6 6 0 1752.25 1742.52 30.89 o 8 6 0 121.24 109.11 2.71 o 10 6 0 1493.24 1480.60 26.47 o 12 6 0 161.40 166.68 3.87 o 14 6 0 755.04 748.48 20.61 o 16 6 0 466.02 462.89 17.75 o 18 6 0 180.64 175.87 8.45 o 20 6 0 378.46 393.17 15.85 o 1 7 0 774.27 707.94 13.05 o 3 7 0 76.90 79.79 2.25 o 5 7 0 1034.83 990.30 17.98 o 7 7 0 207.98 200.55 4.39 o 9 7 0 1316.28 1279.49 23.16 o 11 7 0 697.66 680.76 12.91 o 13 7 0 179.33 167.40 5.51 o 15 7 0 1036.71 1076.87 42.99 o 17 7 0 8.97 11.86 2.31 o 19 7 0 368.41 376.32 15.34 o 0 8 0 3005.31 2927.56 78.65 o 2 8 0 146.25 139.32 3.37 o 4 8 0 1286.24 1273.25 45.23 o 6 8 0 1181.39 1195.27 30.74 o 8 8 0 276.29 267.35 7.76 o 10 8 0 1073.09 1027.59 25.81 o 12 8 0 15.85 16.00 1.75 o 14 8 0 456.49 466.53 12.77 o 16 8 0 213.47 229.94 10.29 o 1 9 0 859.97 820.86 20.94 o 3 9 0 285.26 302.18 12.48 o 5 9 0 966.94 971.69 34.90 o 7 9 0 7.33 6.43 1.81 o 9 9 0 793.21 819.90 29.94 o 11 9 0 197.87 229.51 10.28 o 13 9 0 108.11 116.95 4.62 o 0 10 0 611.09 623.01 23.20 o 2 10 0 35.04 41.89 3.79 o 4 10 0 253.62 285.25 12.13 o 6 10 0 299.43 320.10 13.48 o 8 10 0 34.09 33.48 3.63 o 2 -6 1 1192.66 1133.86 40.17 o -19 -5 1 263.17 288.77 12.30 o -17 -5 1 960.51 895.12 33.23 o -15 -5 1 76.74 79.97 4.63 o -13 -5 1 1666.59 1614.61 57.78 o -11 -5 1 364.13 370.18 10.41 o -9 -5 1 1083.10 1092.05 49.53 o -7 -5 1 3150.13 3293.95 86.23 o -3 -5 1 4797.61 4587.33 127.05 o -1 -5 1 2414.24 2442.78 51.61 o 1 -5 1 2166.70 2181.65 110.77 o 3 -5 1 6119.08 6061.57 153.86 o -22 -4 1 677.97 707.77 27.29 o -20 -4 1 3.86 1.15 1.48 o -18 -4 1 1358.66 1385.36 48.74 o -16 -4 1 968.42 931.88 25.43 o -14 -4 1 613.93 597.49 16.57 o -12 -4 1 2532.69 2488.55 128.64 o -10 -4 1 17.28 12.28 1.19 o -8 -4 1 3616.83 3781.29 98.37 o -6 -4 1 2766.46 2857.03 59.87 o -4 -4 1 1310.63 1359.19 35.90 o -2 -4 1 7576.80 7596.85 203.16 o 0 -4 1 16.73 18.81 0.89 o 2 -4 1 8137.70 7762.78 204.79 o 4 -4 1 1995.01 2003.71 50.59 o 6 -4 1 8650.14 8255.45 320.92 o 8 -4 1 4416.38 4646.97 176.05 o 10 -4 1 398.98 384.30 13.02 o 12 -4 1 4085.76 4202.23 105.19 o 14 -4 1 61.88 60.62 2.61 o 16 -4 1 1403.92 1366.21 49.66 o 18 -4 1 994.36 1015.53 35.85 o 20 -4 1 24.02 17.81 2.47 o -23 -3 1 203.13 232.04 10.62 o -21 -3 1 571.49 550.94 21.51 o -19 -3 1 304.48 339.18 13.49 o -17 -3 1 1226.61 1234.15 32.34 o -15 -3 1 492.59 521.47 14.38 o -13 -3 1 2132.42 2192.06 57.83 o -11 -3 1 1050.19 1074.62 53.28 o -9 -3 1 1360.32 1335.51 36.88 o -7 -3 1 9082.33 9362.85 260.86 o -5 -3 1 13.53 13.75 1.03 o -3 -3 1 10212.04 9844.61 264.89 o -1 -3 1 3847.87 3724.28 103.09 o 1 -3 1 3377.12 3324.19 89.92 o 5 -3 1 174.19 165.33 4.82 o 7 -3 1 7313.14 6842.20 282.15 o 9 -3 1 2182.76 2045.06 52.90 o 11 -3 1 246.02 257.84 7.51 o 13 -3 1 3121.87 3161.75 83.03 o 15 -3 1 288.49 287.23 8.50 o 17 -3 1 1314.12 1298.51 34.95 o 19 -3 1 467.02 498.36 18.60 o 21 -3 1 695.86 710.01 26.83 o 23 -3 1 233.94 253.20 11.46 o -24 -2 1 8.32 12.69 2.47 o -22 -2 1 748.92 763.19 29.74 o -20 -2 1 10.86 7.09 1.81 o -18 -2 1 1160.88 1183.10 60.42 o -16 -2 1 2366.84 2456.22 86.37 o -14 -2 1 116.63 107.14 5.22 o -12 -2 1 4756.81 4954.01 88.28 o -10 -2 1 581.39 654.38 12.01 o -8 -2 1 7534.26 7619.86 294.66 o -6 -2 1 7186.70 7679.82 282.99 o -4 -2 1 1445.90 1383.08 35.79 o -2 -2 1 6183.90 5732.63 157.62 o 2 -2 1 256.33 176.29 7.30 o 4 -2 1 1981.43 1800.77 70.00 o 6 -2 1 1567.30 1669.65 62.97 o 8 -2 1 3867.45 3735.57 80.23 o 10 -2 1 1197.48 1122.32 29.31 o 12 -2 1 3294.09 3323.85 84.78 o 14 -2 1 959.95 917.59 25.11 o 16 -2 1 1232.51 1251.22 33.32 o 18 -2 1 2091.83 2122.81 54.97 o 20 -2 1 1.57 2.31 1.48 o 22 -2 1 891.13 893.12 33.96 o 24 -2 1 48.33 59.73 4.62 o -25 -1 1 45.42 36.46 3.79 o -23 -1 1 259.54 262.10 11.80 o -21 -1 1 754.47 736.65 27.58 o -19 -1 1 536.14 567.92 20.85 o -17 -1 1 1700.76 1722.48 53.46 o -15 -1 1 491.44 490.74 11.18 o -13 -1 1 3219.80 3271.13 57.73 o -11 -1 1 562.32 616.02 11.45 o -9 -1 1 2291.69 2339.85 41.91 o -7 -1 1 12704.50 12517.54 487.15 o -3 -1 1 17213.23 18156.17 472.13 o -1 -1 1 10544.52 9683.61 493.85 o 1 -1 1 8504.40 8140.71 221.12 o 3 -1 1 15977.38 16350.82 635.71 o 5 -1 1 18.73 27.24 1.49 o 7 -1 1 17783.00 16991.62 455.15 o 9 -1 1 1826.59 1695.30 36.50 o 11 -1 1 496.29 560.27 10.39 o 13 -1 1 3394.16 3402.24 108.12 o 15 -1 1 727.19 714.13 37.61 o 17 -1 1 1380.24 1346.11 35.23 o 19 -1 1 584.44 627.55 23.24 o 21 -1 1 838.38 788.65 29.52 o 23 -1 1 244.89 241.04 10.96 o 25 -1 1 19.67 18.30 2.80 o -24 0 1 25.15 30.67 3.30 o -22 0 1 1085.32 1089.70 39.83 o -20 0 1 12.98 22.92 2.80 o -18 0 1 2234.69 2213.58 66.05 o -16 0 1 1779.86 1740.72 31.68 o -14 0 1 1289.64 1318.26 24.51 o -12 0 1 3520.69 3817.50 68.22 o -10 0 1 125.17 131.57 2.49 o -8 0 1 8146.39 7642.03 183.02 o -6 0 1 5725.36 6499.90 411.82 o -4 0 1 1991.44 1574.95 33.77 o -2 0 1 22745.52 22099.69 936.47 o 0 0 1 85.19 95.66 3.89 o 2 0 1 22647.85 20351.42 786.75 o 4 0 1 5037.82 4380.06 159.97 o 6 0 1 32436.95 29883.70 793.61 o 8 0 1 9867.74 8843.59 185.76 o 10 0 1 1107.75 1231.31 22.29 o 12 0 1 6961.50 7052.89 173.48 o 16 0 1 2434.05 2440.65 48.98 o 18 0 1 1531.85 1593.02 42.44 o 20 0 1 17.60 10.71 1.98 o 22 0 1 853.77 899.64 33.25 o 24 0 1 34.35 36.78 3.63 o -25 1 1 45.21 37.29 3.63 o -23 1 1 259.57 268.85 8.11 o -21 1 1 754.36 734.21 19.64 o -19 1 1 535.84 535.12 12.80 o -17 1 1 1699.02 1683.33 37.54 o -15 1 1 491.52 503.16 9.57 o -13 1 1 3217.53 3156.05 64.97 o -11 1 1 564.88 617.54 10.22 o -9 1 1 2291.52 2319.76 38.09 o -7 1 1 12708.02 12667.02 231.41 o -5 1 1 78.41 98.91 2.86 o -3 1 1 17223.46 17632.69 325.54 o -1 1 1 10543.05 9692.42 247.69 o 1 1 1 8503.10 8261.35 174.07 o 3 1 1 15986.44 16542.19 437.48 o 5 1 1 18.56 26.58 1.49 o 7 1 1 17781.89 17277.09 449.06 o 9 1 1 1830.86 1737.71 27.72 o 11 1 1 498.47 558.12 10.44 o 13 1 1 3397.41 3451.50 61.22 o 15 1 1 727.01 727.20 13.58 o 17 1 1 1381.97 1312.94 24.37 o 19 1 1 584.06 617.06 13.51 o 21 1 1 839.25 798.18 29.52 o 23 1 1 245.20 252.84 11.13 o 25 1 1 19.67 19.29 2.80 o -24 2 1 8.62 14.42 1.75 o -22 2 1 748.50 815.40 20.79 o -20 2 1 11.24 10.81 2.23 o -18 2 1 1160.99 1159.01 21.68 o -16 2 1 2365.20 2305.26 48.23 o -14 2 1 115.26 111.86 2.76 o -12 2 1 4760.25 4969.27 102.32 o -10 2 1 581.37 647.22 9.70 o -8 2 1 7530.70 7639.71 143.70 o -6 2 1 7191.51 7737.45 164.73 o -4 2 1 1444.62 1302.73 34.56 o -2 2 1 6175.48 6021.27 108.72 o 0 2 1 34.12 44.01 2.15 o 2 2 1 248.72 193.23 5.33 o 4 2 1 1982.17 1809.69 46.53 o 6 2 1 1561.87 1603.92 34.86 o 8 2 1 3866.28 3851.14 60.89 o 10 2 1 1197.21 1119.93 18.22 o 12 2 1 3296.81 3264.26 58.77 o 14 2 1 960.97 949.96 20.12 o 16 2 1 1231.03 1254.96 34.03 o 18 2 1 2092.39 2076.95 38.09 o 20 2 1 1.89 0.57 1.03 o 22 2 1 891.40 933.36 23.64 o 24 2 1 48.66 53.96 4.46 o -23 3 1 203.52 230.21 7.33 o -21 3 1 572.89 557.96 14.97 o -19 3 1 304.20 319.22 7.76 o -17 3 1 1226.65 1187.85 25.23 o -15 3 1 492.25 490.32 9.75 o -13 3 1 2132.17 2240.08 40.15 o -11 3 1 1050.14 1098.63 16.12 o -9 3 1 1362.20 1392.79 20.07 o -7 3 1 9075.39 9452.13 151.22 o -5 3 1 13.75 16.47 0.69 o -3 3 1 10214.24 10046.79 182.67 o -1 3 1 3842.21 3968.49 80.79 o 1 3 1 3373.03 3413.67 97.62 o 3 3 1 6577.20 6628.91 121.44 o 5 3 1 174.48 176.20 3.49 o 7 3 1 7303.73 7388.22 105.06 o 9 3 1 2182.90 2045.63 29.74 o 11 3 1 247.03 259.91 4.21 o 13 3 1 3118.64 3237.93 57.70 o 15 3 1 287.92 285.45 5.97 o 17 3 1 1312.20 1319.55 24.31 o 19 3 1 466.45 472.56 12.80 o 21 3 1 696.17 721.79 24.63 o 23 3 1 234.71 263.90 8.04 o -22 4 1 678.01 732.03 26.79 o -20 4 1 4.31 4.94 1.98 o -18 4 1 1360.40 1343.71 54.02 o -16 4 1 966.31 945.29 24.69 o -14 4 1 614.35 598.87 16.06 o -12 4 1 2536.52 2503.89 43.84 o -10 4 1 16.73 9.83 0.78 o -8 4 1 3615.66 3857.67 82.57 o -6 4 1 2768.21 2825.95 40.35 o -4 4 1 1312.60 1326.07 19.13 o -2 4 1 7575.34 7665.08 120.47 o 0 4 1 16.71 17.98 1.81 o 2 4 1 8145.83 8251.35 156.20 o 4 4 1 1992.69 1986.45 26.80 o 6 4 1 8655.56 8340.82 111.00 o 8 4 1 4413.88 4530.03 77.12 o 10 4 1 399.54 387.11 6.07 o 12 4 1 4089.18 4028.65 58.96 o 14 4 1 60.84 56.74 2.10 o 16 4 1 1402.36 1413.74 25.95 o 18 4 1 993.97 981.17 21.06 o 20 4 1 24.39 18.89 1.87 o 22 4 1 581.75 609.31 22.00 o -21 5 1 426.79 451.48 17.71 o -19 5 1 262.94 294.91 12.30 o -17 5 1 959.44 929.34 32.72 o -15 5 1 76.56 82.69 3.55 o -13 5 1 1665.30 1650.11 29.42 o -11 5 1 364.64 359.72 7.11 o -9 5 1 1084.30 1035.16 19.00 o -7 5 1 3148.10 3385.35 72.16 o -5 5 1 3.56 5.60 0.87 o -3 5 1 4803.80 4832.80 67.74 o -1 5 1 2413.02 2476.22 35.19 o 1 5 1 2167.04 2208.10 34.82 o 3 5 1 6127.63 6112.03 95.36 o 5 5 1 67.64 71.62 1.70 o 7 5 1 5541.46 6145.82 109.96 o 9 5 1 565.27 555.48 10.34 o 11 5 1 859.82 827.31 17.13 o 13 5 1 1314.18 1309.85 29.27 o 15 5 1 265.74 265.01 10.98 o 17 5 1 709.17 680.91 25.01 o 19 5 1 187.53 210.08 9.45 o 21 5 1 394.98 399.76 16.02 o -20 6 1 19.67 17.14 2.80 o -18 6 1 569.75 563.28 21.33 o -16 6 1 766.17 729.60 26.73 o -14 6 1 114.42 112.38 3.02 o -12 6 1 2008.80 2011.98 35.78 o -10 6 1 73.45 70.96 2.17 o -8 6 1 1870.87 1777.10 31.57 o -6 6 1 1640.81 1602.98 28.48 o -4 6 1 585.86 577.85 8.69 o -2 6 1 2049.95 1997.63 57.81 o 0 6 1 6.46 5.67 1.41 o 2 6 1 1187.99 1191.55 19.01 o 4 6 1 714.56 708.65 10.53 o 6 6 1 821.32 813.08 14.85 o 8 6 1 1359.56 1334.20 35.32 o 10 6 1 47.06 48.96 1.98 o 12 6 1 1456.98 1418.10 25.54 o 14 6 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