#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015056.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_2015056_Fobs loop_ _publ_author_name 'Stephens, Nicholas F.' 'Lightfoot, Philip' _publ_section_title ; Ethylenediaminium niobium oxyfluoride ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m344 _journal_page_last m345 _journal_volume 61 _journal_year 2005 _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 93.438 _cell_angle_gamma 90.000 _cell_length_a 11.7121 _cell_length_b 10.1984 _cell_length_c 11.9712 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8274 _[local]_cod_data_source_file sk1851Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PLNS14m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.91 _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 10853.61 12091.57 56.71 o 4 0 0 40570.27 39429.73 157.02 o 6 0 0 65891.00 65603.37 324.80 o 8 0 0 6.58 16.65 39.76 o 10 0 0 8487.32 8791.76 257.83 o 12 0 0 76.60 38.51 28.88 o 14 0 0 569.40 558.22 50.06 o 1 1 0 214.54 252.10 5.74 o 2 1 0 559.14 566.15 10.01 o 3 1 0 463.48 501.39 23.34 o 4 1 0 2283.00 1961.34 33.47 o 5 1 0 2656.26 2871.68 44.76 o 6 1 0 27177.28 27673.05 194.40 o 7 1 0 1422.28 1711.11 35.49 o 8 1 0 1048.14 1122.05 26.20 o 9 1 0 45.28 82.17 15.99 o 10 1 0 4839.39 4936.35 80.02 o 11 1 0 83.58 102.86 15.88 o 12 1 0 6120.07 6276.83 86.07 o 13 1 0 34.99 62.68 21.51 o 14 1 0 1126.53 1206.48 53.15 o 0 2 0 59440.50 57626.82 426.62 o 1 2 0 5806.22 5806.29 70.91 o 2 2 0 13731.39 13875.87 99.26 o 3 2 0 827.20 937.64 18.34 o 4 2 0 4174.03 3588.03 30.37 o 5 2 0 9887.06 9387.19 115.04 o 6 2 0 14127.09 14289.43 132.14 o 7 2 0 1061.51 1310.67 29.15 o 8 2 0 0.54 12.56 14.62 o 9 2 0 8.36 -2.41 15.59 o 10 2 0 2622.71 2795.51 103.33 o 11 2 0 119.06 117.73 16.68 o 12 2 0 1242.33 1283.18 38.64 o 13 2 0 1119.86 1173.93 46.84 o 1 3 0 696.19 622.37 12.63 o 2 3 0 51.16 98.06 7.94 o 3 3 0 1260.41 1288.73 15.61 o 4 3 0 3502.83 3540.73 35.95 o 5 3 0 1852.02 1799.00 28.45 o 6 3 0 16649.31 17077.73 161.95 o 7 3 0 843.05 958.60 25.97 o 8 3 0 170.74 226.16 16.54 o 9 3 0 3383.47 3270.97 85.80 o 10 3 0 8026.89 8106.36 76.19 o 11 3 0 1258.41 1276.92 30.80 o 12 3 0 9267.41 9345.89 134.43 o 13 3 0 18.74 26.41 22.69 o 0 4 0 17583.39 17047.02 240.85 o 1 4 0 618.92 487.77 13.37 o 2 4 0 8375.11 8389.01 117.99 o 3 4 0 200.78 236.80 7.83 o 4 4 0 4266.11 3896.78 33.84 o 5 4 0 4898.47 4874.35 37.53 o 6 4 0 15388.49 15233.70 123.98 o 7 4 0 1013.69 1079.52 21.04 o 8 4 0 56.56 156.15 15.12 o 9 4 0 248.07 234.64 15.19 o 10 4 0 5929.34 5965.34 125.03 o 11 4 0 528.90 545.13 24.87 o 12 4 0 1880.30 1949.79 46.72 o 13 4 0 889.71 944.23 44.36 o 1 5 0 1182.62 1197.53 26.24 o 2 5 0 40.80 33.81 16.88 o 3 5 0 10786.42 10637.22 60.45 o 4 5 0 363.76 400.54 10.16 o 5 5 0 7517.72 7785.55 103.81 o 6 5 0 6406.84 6585.34 50.38 o 8 5 0 55.32 56.96 12.40 o 9 5 0 5819.19 5737.17 75.00 o 10 5 0 2429.95 2486.00 64.33 o 11 5 0 4277.29 4332.94 98.14 o 12 5 0 5251.08 5328.39 312.13 o 0 6 0 22008.37 21776.37 215.75 o 1 6 0 8396.26 7757.66 232.42 o 2 6 0 1161.07 1197.00 22.60 o 3 6 0 6.69 0.65 18.99 o 4 6 0 3640.90 3706.69 35.00 o 5 6 0 3671.27 3658.37 46.93 o 6 6 0 3925.41 3666.02 44.52 o 7 6 0 6531.12 6445.18 74.92 o 8 6 0 1490.99 1452.71 29.90 o 9 6 0 92.97 75.08 16.25 o 10 6 0 2209.48 2355.52 79.56 o 11 6 0 944.85 864.08 40.43 o 12 6 0 424.45 464.49 77.31 o 1 7 0 358.14 326.21 13.00 o 2 7 0 10590.84 10818.21 82.21 o 3 7 0 8726.49 8806.21 58.34 o 4 7 0 65.02 73.42 15.72 o 5 7 0 1773.50 1862.51 31.32 o 6 7 0 6653.67 6388.63 68.55 o 7 7 0 36.28 108.62 25.46 o 8 7 0 4164.98 4204.17 56.77 o 9 7 0 1853.11 1791.51 56.14 o 10 7 0 1782.62 1689.73 55.14 o 11 7 0 3342.03 3183.03 78.81 o 0 8 0 9543.90 9879.86 101.42 o 1 8 0 5117.65 5370.92 89.10 o 2 8 0 2602.71 2608.66 33.08 o 3 8 0 148.33 141.25 17.25 o 4 8 0 6126.45 5948.31 99.39 o 5 8 0 2925.22 2870.59 47.20 o 6 8 0 656.46 665.47 20.10 o 7 8 0 7431.62 7375.44 77.94 o 8 8 0 3160.80 3198.36 61.26 o 9 8 0 493.60 482.26 25.52 o 10 8 0 843.62 872.42 41.36 o 1 9 0 648.69 653.67 17.85 o 2 9 0 2838.38 2699.15 38.61 o 3 9 0 2334.30 2320.42 47.88 o 4 9 0 159.63 195.65 24.05 o 5 9 0 984.69 959.67 29.07 o 6 9 0 1684.51 1658.62 36.59 o 7 9 0 4.89 76.17 14.24 o 8 9 0 3574.10 3556.01 110.40 o 9 9 0 2758.08 2861.39 83.23 o 0 10 0 3300.14 3577.36 85.80 o 1 10 0 4487.36 4439.87 51.54 o 2 10 0 46.81 45.65 12.06 o 3 10 0 332.04 384.40 40.02 o 4 10 0 1479.22 1549.59 36.42 o 5 10 0 6936.05 7195.30 115.84 o 6 10 0 0.07 20.44 39.83 o 7 10 0 708.80 732.22 54.80 o 8 10 0 1611.67 1585.85 46.49 o 1 11 0 30.84 28.61 14.19 o 2 11 0 8549.04 8762.54 121.41 o 3 11 0 120.18 108.97 15.82 o 4 11 0 4350.56 4604.36 66.51 o 5 11 0 236.29 246.92 18.27 o 6 11 0 1553.53 1626.26 39.96 o 0 12 0 60.67 40.65 26.14 o 1 12 0 2249.45 2371.33 57.13 o 2 12 0 5.99 3.20 17.24 o 3 12 0 241.60 206.25 19.72 o -13 0 1 8340.28 8545.97 184.27 o -11 0 1 837.81 955.07 56.03 o -9 0 1 1095.79 1200.39 57.96 o -7 0 1 12909.90 12559.89 362.58 o -5 0 1 312.95 375.00 20.14 o -1 0 1 7571.52 7308.42 61.42 o 1 0 1 1714.60 1874.95 29.65 o 3 0 1 6317.87 6738.01 44.82 o 5 0 1 24268.19 26019.21 601.28 o 7 0 1 3114.48 3124.25 41.47 o 9 0 1 11233.95 11390.72 125.96 o 11 0 1 426.25 513.25 30.82 o 13 0 1 13456.26 14304.79 176.37 o -14 1 1 77.27 45.86 24.17 o -13 1 1 485.95 491.13 44.00 o -12 1 1 4.48 18.13 19.83 o -11 1 1 25.28 17.55 17.10 o -10 1 1 376.10 392.31 25.93 o -9 1 1 642.08 697.76 94.35 o -8 1 1 373.19 385.74 20.50 o -7 1 1 14617.78 15233.71 90.27 o -6 1 1 763.40 736.28 32.57 o -5 1 1 2575.07 2682.92 31.54 o -4 1 1 1297.77 1286.67 42.78 o -3 1 1 64604.77 62337.88 453.91 o -2 1 1 2263.57 2397.90 35.89 o -1 1 1 33363.30 32665.18 100.55 o 0 1 1 30.03 107.22 7.45 o 1 1 1 17260.36 17238.17 115.34 o 2 1 1 2319.96 2457.03 21.47 o 3 1 1 93739.81 87531.39 228.78 o 4 1 1 1.02 8.06 8.96 o 5 1 1 230.60 230.65 10.11 o 6 1 1 2078.86 2217.53 66.56 o 7 1 1 28899.34 28813.87 119.60 o 8 1 1 77.82 120.61 11.58 o 9 1 1 9567.44 9864.82 151.80 o 10 1 1 129.63 141.44 15.59 o 11 1 1 1029.06 1069.30 44.62 o 12 1 1 32.11 5.30 15.10 o 13 1 1 4357.21 4366.80 76.69 o -13 2 1 14919.72 15073.38 180.31 o -12 2 1 440.85 541.95 95.80 o -11 2 1 1123.00 1101.73 69.90 o -10 2 1 379.48 426.28 57.48 o -9 2 1 15804.62 16410.99 106.02 o -8 2 1 986.16 967.63 27.83 o -7 2 1 16687.34 16423.20 122.62 o -6 2 1 6636.01 6794.58 59.03 o -5 2 1 2070.17 2184.13 30.47 o -4 2 1 6489.00 6890.52 75.64 o -3 2 1 22908.67 21446.72 92.53 o -2 2 1 2061.00 2239.88 37.00 o -1 2 1 6181.87 6120.29 49.16 o 0 2 1 5095.28 5149.34 35.12 o 1 2 1 7640.07 7145.67 77.92 o 2 2 1 198.29 222.96 8.72 o 3 2 1 1980.71 2255.65 39.08 o 4 2 1 5724.24 6169.59 61.95 o 5 2 1 1455.17 1501.66 21.35 o 6 2 1 2.47 -8.83 8.83 o 7 2 1 1044.46 1083.78 21.82 o 8 2 1 122.93 149.77 12.48 o 9 2 1 2162.34 2301.38 45.91 o 10 2 1 0.89 2.01 10.95 o 11 2 1 154.88 190.93 22.54 o 12 2 1 968.10 1141.33 32.79 o 13 2 1 10029.96 10575.27 119.19 o -13 3 1 642.45 707.87 39.09 o -12 3 1 4.22 18.00 33.50 o -11 3 1 818.08 882.41 30.68 o -10 3 1 2236.36 2185.71 45.41 o -9 3 1 9826.72 10071.40 123.68 o -8 3 1 963.50 993.35 26.79 o -7 3 1 4763.73 4618.66 50.76 o -6 3 1 33.47 70.08 15.44 o -5 3 1 231.99 238.29 10.97 o -4 3 1 5.39 20.44 5.93 o -3 3 1 31460.86 30538.98 111.24 o -2 3 1 1514.78 1323.97 23.94 o -1 3 1 15850.89 15443.18 67.66 o 0 3 1 214.43 237.63 19.35 o 1 3 1 9790.99 9185.69 90.62 o 2 3 1 11.55 0.60 8.40 o 3 3 1 1883.66 1278.41 22.87 o 4 3 1 31.78 21.52 8.37 o 5 3 1 5390.58 5378.60 154.53 o 6 3 1 588.91 605.08 30.89 o 7 3 1 16411.77 15841.92 205.46 o 8 3 1 412.51 443.17 17.30 o 9 3 1 5448.96 5362.63 94.20 o 10 3 1 843.56 893.80 22.82 o 11 3 1 150.13 167.61 20.37 o 12 3 1 17.26 23.09 17.06 o 13 3 1 4670.76 4210.40 126.70 o -13 4 1 10198.92 10356.04 147.87 o -12 4 1 3840.34 3799.25 90.38 o -11 4 1 33.63 14.54 19.04 o -10 4 1 21.78 36.79 14.40 o -9 4 1 7291.86 7424.14 84.28 o -8 4 1 9229.14 9221.87 151.09 o -7 4 1 1220.53 1234.75 17.99 o -6 4 1 9373.80 9543.41 59.45 o -5 4 1 3216.11 3246.43 25.56 o -4 4 1 90.70 113.01 10.36 o -3 4 1 217.91 322.83 7.70 o -2 4 1 12779.00 12980.07 60.29 o -1 4 1 8779.18 9323.77 45.96 o 0 4 1 1432.16 1345.82 18.41 o 1 4 1 746.25 962.66 37.29 o 2 4 1 3416.32 3413.50 32.06 o 3 4 1 3692.20 3825.14 38.28 o 4 4 1 4405.43 4569.27 39.02 o 5 4 1 864.80 879.68 18.38 o 6 4 1 3184.99 3116.99 35.92 o 7 4 1 20.46 62.56 10.67 o 8 4 1 6115.57 6080.29 54.86 o 9 4 1 862.53 955.32 27.81 o 10 4 1 165.72 207.85 16.04 o 11 4 1 545.31 523.81 52.36 o 12 4 1 4855.85 4742.43 135.75 o 13 4 1 4224.96 4489.61 137.68 o -12 5 1 210.06 166.26 19.34 o -11 5 1 1080.79 1088.82 36.21 o -10 5 1 2637.38 2647.27 53.30 o -9 5 1 1255.15 1308.73 37.78 o -8 5 1 607.85 603.34 30.85 o -7 5 1 15112.57 14742.93 203.28 o -6 5 1 54.77 48.62 12.90 o -5 5 1 73.68 63.70 8.48 o -4 5 1 2755.61 2730.42 31.85 o -3 5 1 17303.21 16827.22 120.46 o -2 5 1 5630.69 5651.84 77.09 o -1 5 1 33875.05 34653.54 161.07 o 0 5 1 159.79 168.51 8.93 o 1 5 1 1312.69 1402.08 105.82 o 2 5 1 9116.02 8716.45 109.48 o 3 5 1 18857.48 18135.64 113.17 o 4 5 1 10119.86 10161.71 80.05 o 5 5 1 39.31 31.39 8.84 o 6 5 1 60.92 85.36 10.58 o 7 5 1 7107.08 6807.26 72.01 o 8 5 1 2229.33 2278.20 74.04 o 9 5 1 6086.70 5775.49 78.82 o 10 5 1 3324.49 3260.42 160.01 o 11 5 1 664.68 718.47 35.55 o 12 5 1 15.56 -7.49 22.12 o -12 6 1 1157.72 1172.36 48.58 o -11 6 1 3.08 41.73 43.78 o -10 6 1 178.85 182.83 18.07 o -9 6 1 4675.06 4716.34 59.93 o -8 6 1 4686.45 4564.25 61.78 o -7 6 1 4627.45 4606.27 71.78 o -6 6 1 39.17 91.15 12.44 o -5 6 1 5171.03 5206.61 54.41 o -4 6 1 113.11 150.34 10.08 o -3 6 1 4975.30 4788.84 39.30 o -2 6 1 3037.01 3255.50 31.72 o -1 6 1 2528.05 2568.86 44.48 o 0 6 1 2675.95 2663.88 28.50 o 1 6 1 5410.53 5349.04 79.00 o 2 6 1 1866.31 1891.19 25.95 o 3 6 1 220.93 264.03 11.40 o 4 6 1 3065.99 3046.50 64.20 o 5 6 1 9281.38 9111.60 93.96 o 6 6 1 6772.84 6638.70 56.07 o 7 6 1 607.08 621.56 29.42 o 8 6 1 1331.86 1382.95 29.83 o 9 6 1 1069.30 1121.91 58.92 o 10 6 1 256.02 254.33 23.66 o 11 6 1 6.18 35.07 21.17 o 12 6 1 1232.48 1258.01 49.78 o -11 7 1 2495.98 2351.07 121.79 o -10 7 1 5168.42 5239.26 145.42 o -9 7 1 9.12 34.30 13.49 o -8 7 1 1872.85 2054.00 45.47 o -7 7 1 3136.54 3204.70 41.56 o -6 7 1 9.31 9.47 12.11 o -5 7 1 1017.45 1034.57 25.02 o -4 7 1 16492.82 16436.02 115.52 o -3 7 1 2440.88 2372.41 45.76 o -2 7 1 3927.10 3770.20 40.99 o -1 7 1 6492.18 6374.80 67.81 o 0 7 1 268.51 244.51 12.35 o 1 7 1 1085.04 1133.33 47.53 o 2 7 1 12295.52 12583.00 83.66 o 3 7 1 3750.45 3796.15 37.64 o 4 7 1 14425.59 13893.83 136.44 o 5 7 1 565.34 585.82 27.93 o 6 7 1 7.68 32.33 17.93 o 7 7 1 5711.19 5661.74 140.24 o 8 7 1 2432.78 2369.24 42.19 o 9 7 1 189.36 202.09 29.27 o 10 7 1 7359.30 7138.03 119.58 o 11 7 1 3107.67 2945.99 76.63 o -10 8 1 161.18 177.48 48.91 o -9 8 1 2052.01 1989.29 89.82 o -8 8 1 3598.81 3693.61 62.67 o -7 8 1 1477.32 1460.80 33.37 o -6 8 1 535.25 578.41 20.07 o -5 8 1 2126.53 2045.56 45.21 o -4 8 1 103.13 109.22 10.59 o -3 8 1 3241.33 3273.10 60.58 o -2 8 1 2244.59 2333.67 45.50 o -1 8 1 88.60 141.51 15.47 o 0 8 1 837.09 951.57 25.72 o 1 8 1 5855.68 5935.89 69.13 o 2 8 1 799.12 700.90 27.87 o 3 8 1 747.55 775.61 18.93 o 4 8 1 633.63 631.30 19.37 o 5 8 1 8129.21 7859.28 86.13 o 6 8 1 3704.33 3490.54 55.56 o 7 8 1 26.75 81.00 16.59 o 8 8 1 1435.47 1425.51 43.58 o 9 8 1 3905.48 3895.17 87.72 o 10 8 1 6.55 10.80 30.81 o -9 9 1 1510.58 1431.99 43.24 o -8 9 1 2018.35 2043.78 50.50 o -7 9 1 3794.41 3780.81 82.30 o -6 9 1 0.19 -6.93 14.69 o -5 9 1 3979.05 3925.80 48.71 o -4 9 1 4201.96 4214.89 84.18 o -3 9 1 190.61 174.17 13.56 o -2 9 1 2419.88 2289.71 53.40 o -1 9 1 3412.29 3408.19 39.50 o 0 9 1 868.14 896.06 20.65 o 1 9 1 91.59 103.40 15.43 o 2 9 1 2780.48 2839.77 49.54 o 3 9 1 883.42 790.95 25.33 o 4 9 1 3027.87 2970.40 49.09 o 5 9 1 325.00 309.10 20.64 o 6 9 1 55.64 47.26 13.27 o 7 9 1 1957.22 1937.16 40.84 o 8 9 1 2667.59 2628.89 57.84 o 9 9 1 120.49 150.90 20.32 o -8 10 1 1337.82 1311.85 62.82 o -7 10 1 540.46 479.46 30.18 o -6 10 1 4313.09 4523.67 78.97 o -5 10 1 3838.68 3704.76 67.64 o -4 10 1 409.48 377.73 16.55 o -3 10 1 697.72 718.62 19.86 o -2 10 1 2633.31 2588.01 36.34 o -1 10 1 4483.12 4656.61 49.54 o 0 10 1 466.68 485.55 17.00 o 1 10 1 3847.94 4001.61 86.48 o 2 10 1 373.48 388.08 22.26 o 3 10 1 34.56 52.12 13.92 o 4 10 1 902.54 878.60 63.62 o 5 10 1 6669.59 6557.00 120.29 o 6 10 1 482.68 479.93 26.60 o 7 10 1 1675.30 1778.55 40.56 o 8 10 1 1693.48 1786.28 93.94 o -6 11 1 356.56 396.98 33.48 o -5 11 1 710.62 653.46 25.77 o -4 11 1 720.35 642.36 34.55 o -3 11 1 134.38 160.93 19.01 o -2 11 1 3616.67 3760.40 52.86 o -1 11 1 400.18 438.00 19.16 o 0 11 1 17.78 27.29 16.28 o 1 11 1 12.83 25.37 25.18 o 2 11 1 3628.00 3626.77 115.90 o 3 11 1 319.43 347.18 21.71 o 4 11 1 1530.88 1493.54 66.76 o 5 11 1 932.49 1023.16 36.07 o 6 11 1 1028.18 1051.84 39.28 o -2 12 1 174.99 175.27 24.02 o -1 12 1 9190.79 9552.98 89.40 o 0 12 1 33.02 6.83 16.22 o 1 12 1 8303.87 8683.03 163.17 o 2 12 1 76.71 81.46 16.94 o -14 0 2 16.27 104.94 33.89 o -12 0 2 110.54 51.03 25.80 o -10 0 2 63.30 35.04 23.88 o -8 0 2 637.32 655.07 42.94 o -6 0 2 2962.84 2860.40 71.44 o -4 0 2 3695.95 3099.75 63.16 o 0 0 2 67987.95 69443.35 376.06 o 2 0 2 18712.48 18645.99 91.77 o 4 0 2 26373.18 26282.18 137.20 o 6 0 2 77111.24 75165.01 283.64 o 8 0 2 230.32 191.54 32.83 o 10 0 2 9081.23 9329.99 119.25 o 12 0 2 9179.48 9343.07 131.09 o -14 1 2 2205.54 2275.50 115.82 o -13 1 2 55.41 42.64 44.38 o -12 1 2 4612.54 4225.44 163.96 o -11 1 2 393.29 457.94 74.13 o -10 1 2 4256.05 4197.74 149.81 o -9 1 2 140.72 81.96 27.44 o -8 1 2 6.89 25.53 15.52 o -6 1 2 29868.69 30601.58 274.20 o -5 1 2 62.98 69.68 13.48 o -4 1 2 16844.32 16890.96 207.63 o -3 1 2 763.40 788.89 30.36 o -2 1 2 14899.86 14726.76 150.86 o 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