#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205006.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_2205006_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Greve, Jan' 'Je\&s, Inke' _publ_section_title ; Poly[tetra-\m~2~-azido-di-\m~2~-4,4'-bipyridine-sodium(I)iron(III)] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m317 _journal_page_last m319 _journal_volume 61 _journal_year 2005 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.4626 _cell_length_b 12.0032 _cell_length_c 16.7541 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.7547 _[local]_cod_data_source_file bt6585Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FeNa(N3)4-4,4'-Bipyridin)2 in C2221 bei 150 K (JG523)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.00 _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+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '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 2 0 0 6.33 22.10 72.26 o 4 0 0 0.30 -17.30 64.39 o 6 0 0 10614.64 10723.62 100.54 o 8 0 0 3819.75 4102.29 81.52 o 1 1 0 2156.64 1735.16 53.20 o 3 1 0 12838.88 12112.69 430.83 o 5 1 0 30344.36 33649.72 2019.56 o 7 1 0 3691.52 3888.73 44.74 o 9 1 0 863.93 944.86 50.00 o 11 1 0 5842.95 5929.16 78.20 o 0 2 0 27912.42 23405.53 373.49 o 2 2 0 1085.61 1008.62 46.76 o 4 2 0 0.13 0.30 33.50 o 6 2 0 2289.18 2529.85 74.35 o 8 2 0 5984.00 6560.60 167.48 o 10 2 0 3325.95 3532.73 41.78 o 12 2 0 467.21 512.22 39.69 o 1 3 0 2000.19 1698.11 40.96 o 3 3 0 856.38 797.67 34.77 o 5 3 0 2093.26 1551.90 40.88 o 7 3 0 2038.64 2216.71 42.03 o 9 3 0 479.31 483.22 32.40 o 11 3 0 1180.27 1082.69 51.50 o 13 3 0 16.28 -5.33 48.11 o 0 4 0 875.67 751.91 47.34 o 2 4 0 280.99 232.99 26.62 o 4 4 0 146.00 148.71 24.73 o 6 4 0 3175.87 3078.20 50.41 o 8 4 0 1480.60 1308.59 31.39 o 10 4 0 1989.87 1953.08 50.45 o 12 4 0 44.49 42.07 30.14 o 14 4 0 24.84 34.59 46.12 o 1 5 0 8190.44 8710.89 64.98 o 3 5 0 133.50 35.27 24.00 o 5 5 0 41.35 37.72 22.65 o 7 5 0 6500.34 6341.57 117.49 o 9 5 0 1898.03 1750.41 44.03 o 11 5 0 28.42 14.38 24.31 o 13 5 0 599.99 456.99 32.30 o 0 6 0 7943.36 7060.43 112.03 o 2 6 0 14537.16 14609.23 89.27 o 4 6 0 1900.08 1915.48 38.13 o 6 6 0 3885.10 3800.28 49.22 o 8 6 0 1060.24 1039.66 27.22 o 10 6 0 3378.03 3505.37 83.29 o 12 6 0 7.20 -7.15 23.79 o 14 6 0 741.05 609.89 50.48 o 1 7 0 4139.02 4133.71 76.54 o 3 7 0 702.21 470.71 21.37 o 5 7 0 8209.87 8237.46 125.03 o 7 7 0 184.95 211.53 22.60 o 9 7 0 71.61 69.11 22.60 o 11 7 0 1217.72 1263.28 28.32 o 13 7 0 200.35 232.96 27.26 o 0 8 0 71.68 36.91 30.61 o 2 8 0 1355.65 1373.12 23.00 o 4 8 0 1034.17 891.18 23.10 o 6 8 0 3149.45 2994.36 62.47 o 8 8 0 8.46 30.64 27.00 o 10 8 0 959.83 972.79 25.64 o 12 8 0 1028.27 1018.91 28.83 o 1 9 0 128.26 151.19 19.22 o 3 9 0 958.95 961.79 21.19 o 5 9 0 2007.81 1908.32 40.59 o 7 9 0 2867.87 2975.09 91.30 o 9 9 0 14.35 28.92 22.24 o 11 9 0 839.27 862.51 36.02 o 0 10 0 13785.94 14243.72 542.52 o 2 10 0 4.39 16.22 19.68 o 4 10 0 533.03 437.15 19.62 o 6 10 0 3855.51 4049.74 84.33 o 8 10 0 1190.96 1136.29 43.06 o 10 10 0 414.51 427.61 27.33 o 1 11 0 27.57 55.18 23.15 o 3 11 0 3109.07 3274.02 92.21 o 5 11 0 3626.54 3380.33 50.97 o 7 11 0 36.34 30.32 18.77 o 9 11 0 447.45 535.41 23.70 o 0 12 0 17277.00 17594.59 169.93 o 2 12 0 1252.03 1444.93 48.09 o 4 12 0 122.14 110.30 19.94 o 6 12 0 30.33 16.72 19.98 o 8 12 0 1357.22 1343.97 44.60 o 1 13 0 1.05 43.18 18.83 o 3 13 0 923.57 915.18 20.62 o 5 13 0 4715.37 4806.29 120.81 o 7 13 0 419.19 439.89 24.89 o 0 14 0 2029.02 2083.06 149.96 o 2 14 0 109.10 156.64 22.65 o 4 14 0 182.93 279.70 22.56 o 6 14 0 256.69 282.76 22.33 o 1 15 0 225.57 213.57 31.04 o 3 15 0 541.70 463.75 47.56 o 2 0 1 4175.98 3848.44 64.99 o 4 0 1 27843.55 29211.46 130.71 o 6 0 1 1657.78 1548.14 49.22 o 8 0 1 16.03 83.94 65.22 o 10 0 1 802.02 878.13 63.02 o -11 1 1 3677.61 3500.10 55.94 o -9 1 1 4254.54 4676.35 79.02 o -7 1 1 6798.04 7296.36 149.84 o -5 1 1 8215.71 8376.12 70.37 o -3 1 1 12816.61 11965.95 262.06 o -1 1 1 12353.35 10309.74 320.76 o 1 1 1 12304.82 10538.08 356.76 o 3 1 1 12432.18 12040.41 353.63 o 5 1 1 8454.96 8606.48 187.33 o 7 1 1 6348.58 7251.07 150.01 o 9 1 1 3985.05 4418.70 67.43 o -12 2 1 1663.07 1817.68 46.67 o -10 2 1 371.00 403.72 38.57 o -8 2 1 894.77 918.91 37.65 o -6 2 1 5050.44 4958.89 61.08 o -4 2 1 11723.50 11475.95 204.76 o -2 2 1 1013.08 859.63 39.77 o 0 2 1 580.15 451.62 46.54 o 2 2 1 753.57 643.81 44.95 o 4 2 1 10977.88 10705.46 195.67 o 6 2 1 5254.44 5089.87 71.52 o 8 2 1 839.39 862.99 37.37 o 10 2 1 424.08 458.91 29.01 o 12 2 1 1738.67 1893.37 60.45 o -13 3 1 191.98 148.92 48.48 o -11 3 1 1977.17 1864.15 58.54 o -9 3 1 2384.02 2490.20 70.65 o -7 3 1 1898.71 1925.71 40.31 o -5 3 1 1797.96 1989.45 34.53 o -3 3 1 1793.58 1840.44 35.98 o -1 3 1 3539.10 3226.09 63.97 o 1 3 1 4255.74 3965.36 70.94 o 3 3 1 1974.25 2005.46 52.53 o 5 3 1 1922.45 2136.94 49.87 o 7 3 1 1975.05 1923.11 41.15 o 9 3 1 2423.16 2591.24 59.61 o 11 3 1 1978.28 1927.25 34.81 o 13 3 1 193.13 254.08 49.48 o -14 4 1 965.11 1171.46 51.86 o -12 4 1 612.87 651.83 26.75 o -10 4 1 553.70 573.75 31.20 o -8 4 1 380.31 420.63 28.45 o -6 4 1 3182.68 2962.50 34.60 o -4 4 1 5002.06 4622.76 41.47 o -2 4 1 4952.17 4574.02 45.85 o 0 4 1 17115.91 16517.60 175.51 o 2 4 1 4914.19 4640.38 74.02 o 4 4 1 5668.67 5274.08 95.31 o 6 4 1 2854.77 2584.79 53.60 o 8 4 1 418.60 440.74 26.77 o 10 4 1 635.10 637.12 31.74 o 12 4 1 468.22 478.46 28.13 o 14 4 1 1107.01 832.36 51.12 o -13 5 1 295.32 265.28 23.92 o -11 5 1 33.96 40.13 27.79 o -9 5 1 3899.84 3922.84 58.30 o -7 5 1 4567.81 4469.47 116.10 o -5 5 1 366.45 379.93 23.79 o -3 5 1 137.61 133.20 22.73 o -1 5 1 11493.74 10829.03 132.42 o 1 5 1 11449.44 10937.55 111.95 o 3 5 1 78.25 86.99 21.05 o 5 5 1 353.14 378.88 25.84 o 7 5 1 4526.33 4453.52 77.43 o 9 5 1 3921.04 3898.68 104.06 o 11 5 1 43.43 44.45 27.72 o 13 5 1 294.94 267.99 26.19 o -14 6 1 1923.15 1582.22 258.48 o -12 6 1 1652.00 1693.49 43.50 o -10 6 1 1865.76 1859.59 39.37 o -8 6 1 548.27 578.06 23.49 o -6 6 1 5499.31 5299.09 80.19 o -4 6 1 3939.71 3529.51 35.55 o -2 6 1 3672.50 3605.62 35.01 o 0 6 1 171.25 170.18 23.01 o 2 6 1 3671.59 3582.20 57.12 o 4 6 1 3608.84 3266.84 62.42 o 6 6 1 5903.94 5695.20 64.39 o 8 6 1 499.48 521.10 23.51 o 10 6 1 1946.50 1884.07 52.94 o 12 6 1 1612.65 1612.75 85.88 o 14 6 1 1848.14 1182.31 33.40 o -13 7 1 778.91 737.49 57.94 o -11 7 1 830.45 899.31 24.08 o -9 7 1 3447.62 3551.98 72.68 o -7 7 1 1578.54 1493.98 43.35 o -5 7 1 956.89 899.23 22.18 o -3 7 1 201.96 167.00 24.31 o -1 7 1 7379.39 7575.05 83.65 o 1 7 1 7127.19 7189.87 54.16 o 3 7 1 245.44 225.77 22.32 o 5 7 1 1037.08 1015.71 23.79 o 7 7 1 1583.74 1525.97 35.89 o 9 7 1 3260.78 3412.61 80.61 o 11 7 1 767.57 851.30 26.91 o 13 7 1 779.20 810.20 31.13 o -12 8 1 840.44 832.99 27.33 o -10 8 1 58.26 72.11 24.90 o -8 8 1 77.91 71.60 24.84 o -6 8 1 1928.18 1993.90 45.89 o -4 8 1 5071.48 5073.12 114.79 o -2 8 1 2269.57 2298.16 24.98 o 0 8 1 135.82 143.25 20.25 o 2 8 1 2093.68 2110.45 41.60 o 4 8 1 4479.41 4463.19 80.27 o 6 8 1 2091.63 2124.32 44.13 o 8 8 1 84.11 85.06 22.57 o 10 8 1 66.10 62.31 24.72 o 12 8 1 710.25 693.89 26.47 o -11 9 1 2242.16 2265.28 57.44 o -9 9 1 2070.48 2135.23 46.09 o -7 9 1 2310.66 2510.96 62.01 o -5 9 1 7996.90 7895.88 199.99 o -3 9 1 253.73 243.33 22.91 o -1 9 1 311.69 302.56 36.66 o 1 9 1 521.10 475.17 26.07 o 3 9 1 186.29 209.17 18.09 o 5 9 1 7752.76 7570.12 150.50 o 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