#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203935.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_2203935_Fobs loop_ _publ_author_name 'Kakeya, Masaki' 'Fujihara, Takashi' 'Nagasawa, Akira' _publ_section_title ; Di-\m-chloro-bis[diacetonitriledichloroniobium(III)] acetonitrile disolvate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m893 _journal_page_last m894 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.851 _cell_angle_beta 108.501 _cell_angle_gamma 94.671 _cell_length_a 8.3309 _cell_length_b 8.9970 _cell_length_c 9.3406 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file ob6374Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nb1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.53 _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' 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 2864.65 3698.97 52.58 o 2 0 0 711.48 865.85 17.99 o 3 0 0 0.43 -2.12 2.12 o 4 0 0 1881.83 2041.13 28.44 o 5 0 0 254.13 225.45 9.10 o 6 0 0 382.20 391.08 12.23 o 7 0 0 108.76 98.87 12.17 o 8 0 0 523.25 471.49 21.64 o 9 0 0 26.59 9.47 16.03 o 10 0 0 101.35 91.21 20.66 o -10 1 0 11.95 27.55 17.09 o -9 1 0 507.83 514.58 36.44 o -8 1 0 689.80 664.53 35.49 o -7 1 0 82.79 66.61 11.80 o -6 1 0 22.24 10.37 26.15 o -5 1 0 1927.59 2044.60 40.37 o -4 1 0 5412.20 5964.08 92.00 o -3 1 0 81.38 77.49 8.86 o -2 1 0 1390.15 1496.51 36.92 o -1 1 0 10737.99 11512.97 231.04 o 0 1 0 4261.60 4421.81 81.72 o 1 1 0 476.04 685.75 10.64 o 2 1 0 497.40 566.03 10.30 o 3 1 0 1686.54 1966.47 29.96 o 4 1 0 2046.08 2056.55 29.34 o 5 1 0 12.75 17.68 4.84 o 6 1 0 248.59 241.57 11.09 o 7 1 0 13.60 10.12 10.37 o 8 1 0 43.07 36.87 15.47 o 9 1 0 261.22 199.03 25.50 o 10 1 0 294.93 362.29 32.36 o -10 2 0 28.41 50.27 18.79 o -9 2 0 610.54 595.96 26.60 o -8 2 0 52.32 44.47 12.46 o -7 2 0 148.03 188.15 15.56 o -6 2 0 1137.72 1100.31 35.83 o -5 2 0 4261.15 4450.35 106.20 o -4 2 0 1618.86 1460.17 42.74 o -3 2 0 68.90 90.86 9.52 o -2 2 0 416.80 457.40 17.12 o -1 2 0 2285.79 2495.44 79.77 o 0 2 0 386.81 411.52 9.62 o 1 2 0 4825.90 5887.27 115.51 o 2 2 0 1772.35 2064.46 34.00 o 3 2 0 179.38 207.37 12.11 o 4 2 0 12.64 16.24 4.87 o 5 2 0 1857.49 1873.23 30.12 o 6 2 0 324.21 312.00 19.09 o 7 2 0 78.14 88.50 11.11 o 8 2 0 242.76 242.16 27.04 o 9 2 0 292.72 281.13 30.87 o -10 3 0 115.55 98.64 16.86 o -9 3 0 234.66 277.64 20.89 o -8 3 0 78.59 81.23 13.65 o -7 3 0 424.40 425.96 20.34 o -6 3 0 145.60 132.77 17.37 o -5 3 0 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5.76 18.65 o -9 5 0 58.50 67.61 15.55 o -8 5 0 351.02 356.06 30.11 o -7 5 0 0.93 1.24 11.70 o -6 5 0 335.21 285.64 23.02 o -5 5 0 700.54 643.44 31.53 o -4 5 0 1049.48 944.63 35.88 o -3 5 0 6.68 7.42 5.62 o -2 5 0 4392.53 4872.49 73.83 o -1 5 0 2378.37 2397.08 55.38 o 0 5 0 2818.44 2920.64 66.02 o 1 5 0 887.93 808.70 28.23 o 2 5 0 1205.43 1264.15 38.44 o 3 5 0 415.95 381.69 21.83 o 4 5 0 57.12 47.39 9.61 o 5 5 0 2.44 -3.90 12.31 o 6 5 0 591.49 554.94 23.31 o 7 5 0 185.34 207.13 17.87 o 8 5 0 3.19 17.83 12.18 o -9 6 0 221.17 223.08 40.01 o -8 6 0 277.18 312.05 30.56 o -7 6 0 39.97 43.15 16.28 o -6 6 0 435.32 397.01 27.75 o -5 6 0 226.98 210.46 21.52 o -4 6 0 90.89 86.81 14.03 o -3 6 0 385.24 409.11 14.76 o -2 6 0 2615.47 2651.04 61.36 o -1 6 0 229.12 240.18 16.23 o 0 6 0 103.64 87.08 11.42 o 1 6 0 159.60 168.14 14.64 o 2 6 0 717.93 760.21 30.21 o 3 6 0 0.15 -1.09 9.22 o 4 6 0 88.05 60.39 13.40 o 5 6 0 144.99 117.70 18.28 o 6 6 0 200.00 196.50 22.76 o 7 6 0 74.03 86.10 20.79 o -9 7 0 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291.01 26.03 o -3 9 0 7.27 22.59 14.61 o -2 9 0 357.96 413.41 23.63 o -1 9 0 504.78 473.40 26.66 o 0 9 0 6.64 -8.23 8.23 o 1 9 0 55.87 64.65 13.19 o 2 9 0 462.31 382.17 25.53 o 3 9 0 360.06 350.87 23.68 o 4 9 0 53.97 59.10 20.46 o -6 10 0 291.21 327.60 29.25 o -5 10 0 134.34 180.09 23.75 o -4 10 0 0.28 -1.65 12.05 o -3 10 0 107.05 105.29 20.84 o -2 10 0 382.32 428.56 20.16 o -1 10 0 170.11 175.03 19.47 o 0 10 0 3.54 8.81 8.84 o 1 10 0 22.12 16.97 12.08 o 2 10 0 49.19 43.73 11.95 o 3 10 0 22.60 11.85 12.81 o -5 11 0 0.01 6.25 17.35 o -4 11 0 104.36 123.78 21.90 o -3 11 0 67.61 113.04 21.12 o -2 11 0 91.70 95.19 21.57 o -1 11 0 1.35 46.49 13.04 o 0 11 0 54.47 83.59 16.61 o 1 11 0 41.62 34.72 12.91 o -2 -11 1 18.12 22.28 12.53 o -1 -11 1 139.47 149.58 20.23 o 0 -11 1 34.76 45.50 13.42 o 1 -11 1 43.93 70.40 15.62 o 2 -11 1 127.80 99.57 20.61 o 3 -11 1 160.19 155.91 24.03 o 4 -11 1 113.34 118.74 21.65 o 5 -11 1 41.01 59.91 17.78 o -4 -10 1 3.23 7.27 12.84 o -3 -10 1 95.03 111.77 18.03 o -2 -10 1 66.61 64.04 14.61 o -1 -10 1 129.00 145.35 18.69 o 0 -10 1 18.21 22.01 10.74 o 1 -10 1 607.28 601.71 31.55 o 2 -10 1 457.46 454.75 20.97 o 3 -10 1 249.82 250.77 27.65 o 4 -10 1 1.41 9.01 15.32 o 5 -10 1 173.35 205.97 24.77 o 6 -10 1 70.88 79.51 19.88 o -5 -9 1 63.73 64.90 21.27 o -4 -9 1 175.93 172.90 22.97 o -3 -9 1 412.47 369.58 24.79 o -2 -9 1 526.58 504.32 28.94 o -1 -9 1 116.26 118.36 16.71 o 0 -9 1 201.91 200.83 19.37 o 1 -9 1 605.01 577.88 29.35 o 2 -9 1 35.83 42.52 11.14 o 3 -9 1 9.60 8.05 13.98 o 4 -9 1 263.65 256.74 24.39 o 5 -9 1 206.05 226.00 24.59 o 6 -9 1 60.57 76.22 18.51 o 7 -9 1 1.42 -1.95 13.95 o -6 -8 1 67.12 63.81 21.40 o -5 -8 1 28.88 40.06 17.07 o -4 -8 1 1015.19 877.40 40.95 o -3 -8 1 938.25 903.86 38.21 o -2 -8 1 85.89 92.50 14.69 o -1 -8 1 3.58 -7.32 7.32 o 0 -8 1 208.83 212.56 18.51 o 1 -8 1 62.68 59.79 11.70 o 2 -8 1 85.93 84.68 12.51 o 3 -8 1 159.75 164.83 12.71 o 4 -8 1 132.48 155.99 20.16 o 5 -8 1 72.86 72.95 16.21 o 6 -8 1 194.91 169.31 22.94 o 7 -8 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146.14 168.03 17.73 o 9 -6 1 72.18 104.36 20.31 o -8 -5 1 39.32 58.25 18.49 o -7 -5 1 596.19 517.45 29.25 o -6 -5 1 415.65 443.25 20.52 o -5 -5 1 9.67 15.90 8.47 o -4 -5 1 82.28 108.29 11.20 o -3 -5 1 2189.21 2035.60 54.72 o -2 -5 1 616.70 592.10 17.62 o -1 -5 1 778.60 763.68 19.34 o 0 -5 1 1919.50 1801.09 40.11 o 1 -5 1 6291.83 6686.95 92.21 o 2 -5 1 3785.53 3755.53 47.10 o 3 -5 1 241.56 222.00 8.16 o 4 -5 1 55.67 39.68 11.37 o 5 -5 1 183.46 163.71 18.31 o 6 -5 1 39.57 63.79 15.65 o 7 -5 1 265.60 297.64 20.15 o 8 -5 1 175.66 176.23 18.08 o 9 -5 1 14.61 27.25 13.85 o -9 -4 1 73.88 75.92 22.33 o -8 -4 1 568.91 512.40 23.71 o -7 -4 1 1347.30 1272.56 45.58 o -6 -4 1 34.38 38.11 9.56 o -5 -4 1 128.24 105.97 11.49 o -4 -4 1 1219.52 1158.56 27.99 o -3 -4 1 3013.35 3139.23 42.93 o -2 -4 1 0.03 3.73 4.40 o -1 -4 1 1715.68 1816.93 31.70 o 0 -4 1 637.69 567.62 14.14 o 2 -4 1 431.37 467.33 20.74 o 3 -4 1 1277.95 1218.42 36.89 o 4 -4 1 268.76 244.24 18.08 o 5 -4 1 154.23 128.06 15.88 o 6 -4 1 9.11 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495.61 14.99 o 1 -2 1 1196.90 1063.37 33.44 o 2 -2 1 1542.60 1370.58 34.41 o 3 -2 1 518.99 586.77 22.26 o 4 -2 1 4462.50 4480.37 122.51 o 5 -2 1 3589.42 3686.46 64.18 o 6 -2 1 1102.93 922.68 35.93 o 7 -2 1 73.20 76.85 12.88 o 8 -2 1 111.83 101.90 14.43 o 9 -2 1 132.11 122.33 16.54 o 10 -2 1 1.83 3.47 16.21 o -10 -1 1 175.28 163.76 25.27 o -9 -1 1 22.83 11.60 16.26 o -8 -1 1 1.40 9.67 14.08 o -7 -1 1 406.34 393.32 13.75 o -6 -1 1 60.65 69.85 6.73 o -5 -1 1 1462.79 1501.04 24.13 o -4 -1 1 2448.56 2560.76 29.22 o -3 -1 1 5574.72 6900.75 106.86 o -2 -1 1 7760.25 11316.11 153.69 o -1 -1 1 527.83 624.29 11.76 o 0 -1 1 5067.80 5322.79 107.90 o 1 -1 1 3065.82 2611.95 31.00 o 2 -1 1 2137.85 2044.68 26.00 o 3 -1 1 1548.38 1556.97 22.78 o 4 -1 1 4826.47 4806.65 58.58 o 5 -1 1 303.12 263.81 15.78 o 6 -1 1 93.93 85.77 20.21 o 7 -1 1 16.95 3.61 9.16 o 8 -1 1 579.32 578.36 25.63 o 9 -1 1 34.98 35.69 13.21 o 10 -1 1 8.18 26.41 17.55 o -10 0 1 8.04 7.04 15.45 o -9 0 1 158.46 130.66 24.03 o -8 0 1 366.84 354.45 19.50 o -7 0 1 376.38 390.84 36.44 o -6 0 1 240.01 243.13 9.68 o -5 0 1 2150.23 2322.74 32.64 o -4 0 1 4950.76 5684.73 65.15 o -3 0 1 2032.68 2410.30 37.36 o -2 0 1 1184.11 1719.91 26.99 o -1 0 1 8997.16 12102.60 162.56 o 0 0 1 10408.87 10190.00 136.64 o 1 0 1 710.54 602.79 9.60 o 2 0 1 3811.52 4051.95 48.09 o 3 0 1 269.24 272.39 8.05 o 4 0 1 810.24 766.90 15.02 o 5 0 1 322.60 313.52 10.66 o 6 0 1 471.49 456.42 13.92 o 7 0 1 332.90 291.14 18.90 o 8 0 1 304.22 276.61 18.68 o 9 0 1 86.93 68.93 19.42 o -10 1 1 123.94 134.89 24.36 o -9 1 1 715.90 649.24 39.35 o -8 1 1 920.00 854.81 27.83 o -7 1 1 778.57 777.84 25.34 o -6 1 1 84.19 78.17 12.65 o -5 1 1 3219.52 3628.89 90.07 o -4 1 1 211.71 214.30 15.75 o -3 1 1 1181.49 1565.39 41.50 o -2 1 1 104.45 134.59 10.81 o -1 1 1 4409.98 5650.32 77.14 o 0 1 1 1377.78 1691.87 35.17 o 1 1 1 62.32 75.77 4.49 o 2 1 1 72.71 66.23 4.50 o 3 1 1 1552.34 1753.38 25.73 o 4 1 1 14.14 7.47 4.82 o 5 1 1 1481.49 1541.34 26.05 o 6 1 1 217.52 193.72 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