#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/90/2209086.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_2209086_Fobs loop_ _publ_author_name 'Meerschaut, Alain' _publ_section_title ; Niobium selenide trichloride, NbSeCl~3~ ; _journal_coeditor_code BR2006 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i131 _journal_page_last i132 _journal_volume 62 _journal_year 2006 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.707 _cell_angle_gamma 90.000 _cell_length_a 6.2993 _cell_length_b 6.7205 _cell_length_c 11.9617 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.6708 _[local]_cod_data_source_file br2006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cora. abs. in P2/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.29 _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' 'x, -y, 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 4222.22 4649.15 459.09 o 3 0 0 5171.06 5336.22 274.80 o 4 0 0 4613.88 4559.71 101.09 o 5 0 0 7.53 0.00 73.45 o 6 0 0 16.34 12.76 76.00 o 7 0 0 1519.97 1524.59 63.68 o 8 0 0 596.47 590.05 153.34 o 9 0 0 941.29 950.64 57.05 o 2 1 0 1904.57 2008.53 151.27 o 3 1 0 3710.30 3833.30 159.66 o 4 1 0 1577.15 1577.69 57.37 o 5 1 0 2562.82 2484.58 74.07 o 6 1 0 6499.89 6253.60 264.97 o 7 1 0 904.15 863.87 56.50 o 8 1 0 4.06 46.23 81.83 o 9 1 0 2.64 67.44 47.32 o 1 2 0 273.21 401.66 77.02 o 2 2 0 3502.16 4074.41 396.30 o 3 2 0 3224.00 3469.20 307.00 o 4 2 0 1827.50 1837.97 107.88 o 5 2 0 375.38 340.68 60.35 o 6 2 0 8.12 0.00 81.96 o 7 2 0 396.62 394.42 133.75 o 8 2 0 11.28 105.68 114.28 o 9 2 0 2.58 0.00 57.94 o 0 3 0 10528.63 9890.66 1309.23 o 1 3 0 17401.37 18316.38 1552.64 o 2 3 0 3724.76 4214.48 228.08 o 3 3 0 1963.76 1859.13 125.79 o 4 3 0 1642.11 1720.07 137.43 o 5 3 0 996.03 1003.63 82.03 o 6 3 0 338.02 357.63 148.86 o 7 3 0 152.51 124.47 34.65 o 8 3 0 1161.33 1244.57 116.59 o 0 4 0 8774.50 8688.38 696.56 o 1 4 0 9364.49 8576.48 833.08 o 2 4 0 1332.67 1480.69 79.86 o 3 4 0 528.03 490.32 48.12 o 4 4 0 233.87 264.13 37.53 o 5 4 0 406.37 484.14 99.57 o 6 4 0 552.56 509.07 201.21 o 7 4 0 807.56 846.55 103.04 o 8 4 0 1303.26 1500.53 118.17 o 0 5 0 802.31 770.52 79.63 o 1 5 0 984.13 895.41 80.96 o 2 5 0 1310.27 1419.37 81.20 o 3 5 0 5570.63 5420.84 157.11 o 4 5 0 31.46 0.00 65.29 o 5 5 0 539.74 579.40 70.79 o 6 5 0 915.97 974.87 176.04 o 7 5 0 774.09 688.72 108.44 o 8 5 0 44.52 0.00 64.57 o 0 6 0 37.61 0.00 29.69 o 1 6 0 417.88 399.76 48.81 o 2 6 0 2466.17 2181.06 273.87 o 3 6 0 1307.65 1169.97 102.31 o 4 6 0 94.60 8.97 25.86 o 5 6 0 1327.93 1316.82 182.29 o 6 6 0 700.05 678.47 88.45 o 7 6 0 221.48 85.50 104.09 o 0 7 0 10276.59 11165.36 772.95 o 1 7 0 3669.45 3826.06 185.04 o 2 7 0 297.51 350.32 31.00 o 3 7 0 291.95 220.66 107.52 o 4 7 0 1774.53 1623.28 128.63 o 5 7 0 50.62 0.00 45.88 o 6 7 0 16.59 78.55 114.12 o 0 8 0 1184.91 1238.85 90.22 o 1 8 0 28.43 78.60 78.60 o 2 8 0 2394.85 2463.25 125.23 o 3 8 0 1424.42 1397.79 95.73 o 4 8 0 41.69 135.12 99.42 o 5 8 0 501.69 426.20 116.20 o 2 9 0 59.71 55.51 120.59 o 3 9 0 53.12 0.00 60.22 o 4 9 0 59.55 0.00 152.71 o -9 1 1 55.40 47.75 65.93 o -8 1 1 5.35 41.61 68.05 o -7 1 1 319.36 292.39 50.47 o -6 1 1 1318.02 1272.08 40.02 o -5 1 1 2086.64 2073.52 73.16 o -4 1 1 13691.63 13972.31 808.50 o -3 1 1 2855.32 2916.58 121.87 o -2 1 1 6717.51 6951.49 150.35 o 2 1 1 105.92 183.22 15.94 o 3 1 1 2495.35 2681.30 260.89 o 4 1 1 1340.59 1366.65 40.84 o 5 1 1 356.11 346.94 13.82 o 6 1 1 355.26 280.78 120.57 o 7 1 1 1911.38 1937.54 111.46 o 8 1 1 2619.46 2585.78 62.96 o 9 1 1 329.68 470.37 60.83 o -9 2 1 241.41 193.00 65.44 o -8 2 1 89.87 6.07 196.73 o -7 2 1 958.84 921.77 159.64 o -6 2 1 5600.62 5118.75 226.40 o -5 2 1 12452.84 12654.61 276.83 o -4 2 1 1839.30 1820.23 111.01 o -3 2 1 1704.25 1798.13 156.63 o -2 2 1 3697.88 3943.12 185.97 o -1 2 1 794.08 862.86 31.13 o 1 2 1 3882.40 4413.12 381.61 o 2 2 1 32739.92 37356.52 3129.58 o 3 2 1 12508.54 13571.96 768.86 o 4 2 1 1122.21 1139.42 72.35 o 5 2 1 125.75 161.30 51.91 o 6 2 1 2223.84 2115.26 100.27 o 7 2 1 1690.80 1677.45 226.67 o 8 2 1 852.05 897.93 46.79 o 9 2 1 362.19 361.22 109.94 o -8 3 1 818.08 688.95 143.39 o -7 3 1 137.51 143.83 157.27 o -6 3 1 1305.47 1295.95 100.59 o -5 3 1 831.18 749.38 118.35 o -4 3 1 5008.91 5320.26 276.12 o -3 3 1 6192.55 6995.19 494.93 o -2 3 1 436.19 531.01 75.13 o -1 3 1 9208.54 10074.04 1130.50 o 0 3 1 7461.32 7679.90 1286.65 o 1 3 1 4698.10 5292.56 539.30 o 2 3 1 1219.91 1397.12 76.34 o 3 3 1 3414.16 3571.08 175.02 o 4 3 1 332.52 313.65 25.62 o 5 3 1 1970.38 1906.03 189.33 o 6 3 1 462.73 484.05 115.15 o 7 3 1 93.36 133.40 229.10 o 8 3 1 1032.88 1037.61 77.95 o -8 4 1 0.62 0.00 63.17 o -7 4 1 37.26 75.01 163.47 o -6 4 1 73.70 159.24 116.68 o -5 4 1 1332.62 1192.93 164.53 o -4 4 1 1101.47 1148.41 178.35 o -3 4 1 5192.90 5198.07 322.97 o -2 4 1 1082.13 1106.33 91.49 o -1 4 1 16932.06 15885.10 2126.65 o 0 4 1 13536.35 13659.50 1018.28 o 1 4 1 2.13 0.00 19.57 o 2 4 1 2115.86 2122.09 76.13 o 3 4 1 1468.03 1418.88 59.67 o 4 4 1 1714.64 1814.33 81.28 o 5 4 1 2780.48 2624.49 172.29 o 6 4 1 57.58 19.06 51.52 o 7 4 1 196.96 200.36 329.83 o 8 4 1 359.48 313.45 74.71 o -8 5 1 11.47 137.10 69.80 o -7 5 1 1446.11 1294.07 279.30 o -6 5 1 4921.61 4897.34 103.02 o -5 5 1 3330.17 3475.91 134.94 o -4 5 1 44.27 60.02 63.34 o -3 5 1 44.98 27.06 42.37 o -2 5 1 31.92 7.07 61.63 o -1 5 1 539.05 592.43 42.77 o 0 5 1 1087.63 1123.83 67.18 o 1 5 1 1264.85 1383.02 92.20 o 2 5 1 4611.62 4711.67 165.70 o 3 5 1 7700.69 7659.15 287.40 o 4 5 1 3656.52 3996.91 209.74 o 5 5 1 263.20 257.39 132.10 o 6 5 1 3128.94 3368.35 76.82 o 7 5 1 947.92 913.88 55.17 o -7 6 1 299.81 391.53 69.46 o -6 6 1 971.85 986.49 111.00 o -5 6 1 155.82 114.40 62.40 o -4 6 1 1353.90 1361.02 112.99 o -3 6 1 1920.35 1844.97 154.83 o -2 6 1 222.63 181.58 37.98 o -1 6 1 390.51 417.81 64.28 o 0 6 1 7636.48 8369.05 301.19 o 1 6 1 4200.18 4218.53 240.18 o 2 6 1 84.78 111.98 36.09 o 3 6 1 1295.58 1110.50 61.34 o 4 6 1 327.08 302.42 34.86 o 5 6 1 287.29 295.93 157.67 o 6 6 1 92.85 68.05 55.97 o 7 6 1 155.40 89.56 100.52 o -6 7 1 1.98 0.00 118.12 o -5 7 1 353.65 304.47 58.49 o -4 7 1 430.93 421.81 67.00 o -3 7 1 393.75 447.84 63.64 o -2 7 1 1370.51 1371.17 145.33 o -1 7 1 1.54 15.17 91.44 o 0 7 1 603.25 651.09 244.73 o 1 7 1 107.89 0.00 210.97 o 2 7 1 6.63 19.41 35.35 o 3 7 1 4.66 4.26 66.28 o 4 7 1 2.58 71.10 40.40 o 5 7 1 14.34 51.62 40.51 o 6 7 1 74.58 119.79 59.63 o -5 8 1 218.67 213.88 80.10 o -4 8 1 1965.63 1660.04 287.89 o -3 8 1 943.69 868.72 95.07 o -2 8 1 135.80 134.23 42.40 o -1 8 1 592.06 556.72 168.27 o 0 8 1 1929.44 2138.97 126.29 o 1 8 1 1331.01 1320.78 154.02 o 2 8 1 79.87 44.30 71.23 o 3 8 1 159.11 128.63 41.49 o 4 8 1 141.31 46.99 48.83 o 5 8 1 147.63 0.00 78.20 o -4 9 1 66.48 117.19 152.98 o -3 9 1 14.57 74.41 77.35 o -2 9 1 3.40 47.80 96.69 o -1 9 1 11.32 0.00 77.39 o 0 9 1 11.68 0.00 62.92 o 1 9 1 1335.90 1219.35 78.83 o 2 9 1 4246.50 4190.70 112.88 o 3 9 1 1532.99 1537.46 103.07 o 0 10 1 1259.79 1506.44 143.50 o -9 0 2 82.22 0.00 99.32 o -8 0 2 191.09 150.66 168.07 o -7 0 2 7.41 29.57 172.92 o -6 0 2 1990.64 1930.37 67.13 o -5 0 2 504.66 530.47 53.09 o -4 0 2 7605.97 7836.22 277.37 o -3 0 2 39930.57 39770.77 444.21 o -2 0 2 4604.64 4247.02 111.78 o 2 0 2 187.74 234.37 14.66 o 3 0 2 6465.26 7072.15 596.37 o 4 0 2 19239.82 19763.40 1610.31 o 5 0 2 1354.81 1308.58 47.05 o 6 0 2 17.21 0.00 32.06 o 7 0 2 75.98 0.00 47.49 o 8 0 2 1247.29 1215.01 106.08 o 9 0 2 618.92 482.07 56.81 o -9 1 2 1062.30 1035.68 78.31 o -8 1 2 129.36 118.88 70.98 o -7 1 2 2129.21 2051.74 154.58 o -6 1 2 4260.38 4175.52 79.02 o -5 1 2 534.31 607.77 79.47 o -4 1 2 1107.24 1128.62 82.05 o -3 1 2 28.78 16.19 17.86 o -2 1 2 9942.65 9996.97 211.02 o 2 1 2 18046.98 18163.33 360.29 o 3 1 2 22947.65 24757.41 1214.67 o 4 1 2 2426.30 2511.32 136.30 o 5 1 2 1216.06 1281.59 53.88 o 6 1 2 1774.85 1721.07 41.35 o 7 1 2 0.86 0.00 107.47 o 8 1 2 266.48 249.71 35.18 o 9 1 2 79.67 70.99 52.20 o -9 2 2 1.33 0.00 63.88 o -8 2 2 59.90 85.96 130.64 o -7 2 2 68.37 80.06 19.23 o -6 2 2 1316.40 1232.92 109.08 o -5 2 2 37.33 57.93 62.65 o -4 2 2 579.11 605.14 32.58 o -3 2 2 662.48 664.65 30.35 o -2 2 2 987.48 1107.25 30.79 o -1 2 2 14415.75 14716.25 452.98 o 0 2 2 16605.61 12610.76 1581.03 o 1 2 2 7053.77 7272.87 172.29 o 2 2 2 9046.02 9625.47 275.68 o 3 2 2 2652.40 2814.80 175.21 o 4 2 2 262.13 268.94 25.77 o 5 2 2 1047.42 1044.82 47.45 o 6 2 2 127.06 111.07 98.49 o 7 2 2 16.67 68.24 64.22 o 8 2 2 61.99 48.15 36.17 o -8 3 2 2.41 135.06 105.69 o -7 3 2 204.24 221.76 157.18 o -6 3 2 229.05 208.97 118.11 o -5 3 2 4173.18 4071.07 110.15 o -4 3 2 4317.42 4495.09 273.90 o -3 3 2 594.77 639.67 29.60 o -2 3 2 3653.49 3916.67 120.94 o -1 3 2 2319.24 2303.85 110.58 o 0 3 2 9.96 5.16 16.65 o 1 3 2 2203.79 2320.38 131.30 o 2 3 2 14553.95 16430.60 1057.82 o 3 3 2 7035.50 7955.63 447.54 o 4 3 2 884.94 899.55 61.60 o 5 3 2 1440.36 1465.17 123.75 o 6 3 2 13.04 0.90 60.75 o 7 3 2 569.02 536.65 130.64 o 8 3 2 195.63 139.99 50.46 o -8 4 2 5.52 0.00 116.64 o -7 4 2 65.78 144.99 135.22 o -6 4 2 51.33 36.86 184.81 o -5 4 2 2196.62 2056.55 122.84 o -4 4 2 5813.85 5800.45 210.58 o -3 4 2 3493.68 3544.70 227.25 o -2 4 2 2717.76 3054.12 312.98 o -1 4 2 12.66 26.22 18.47 o 0 4 2 1464.73 1658.83 250.11 o 1 4 2 1464.16 1658.44 207.22 o 2 4 2 4122.15 4559.23 263.37 o 3 4 2 2943.39 3081.55 114.80 o 4 4 2 1903.87 2138.12 105.97 o 5 4 2 2188.78 2049.85 174.10 o 6 4 2 41.24 36.84 36.01 o 7 4 2 376.52 305.70 83.52 o 8 4 2 329.81 409.14 55.39 o -8 5 2 105.57 0.00 159.39 o -7 5 2 2.27 0.00 75.20 o -6 5 2 986.11 960.89 119.81 o -5 5 2 70.47 89.91 74.98 o -4 5 2 11.55 13.69 66.89 o -3 5 2 123.66 93.70 102.40 o -2 5 2 117.00 111.11 27.80 o -1 5 2 894.78 957.15 102.87 o 0 5 2 871.31 984.62 129.92 o 1 5 2 1681.84 1751.38 112.55 o 2 5 2 750.28 731.11 73.74 o 3 5 2 361.62 350.98 40.84 o 4 5 2 169.04 231.28 56.95 o 5 5 2 453.11 561.60 36.63 o 6 5 2 1.92 0.00 30.46 o 7 5 2 187.38 184.14 71.00 o -7 6 2 524.32 314.28 92.25 o -6 6 2 1557.10 1301.41 451.65 o -5 6 2 652.80 638.05 45.18 o -4 6 2 94.30 83.69 75.34 o -3 6 2 724.59 672.70 144.19 o -2 6 2 410.09 381.28 135.66 o -1 6 2 6432.02 6349.45 401.19 o 0 6 2 3312.40 3498.55 229.16 o 1 6 2 1461.24 1525.63 96.96 o 2 6 2 10449.02 9367.83 723.50 o 3 6 2 5505.26 4826.21 398.53 o 4 6 2 165.52 110.34 31.61 o 5 6 2 426.13 339.66 180.67 o 6 6 2 340.09 368.65 44.21 o 7 6 2 3.25 0.00 64.60 o -6 7 2 51.74 93.12 60.90 o -5 7 2 1470.56 1455.20 134.22 o -4 7 2 5597.35 4987.99 605.54 o -3 7 2 5587.45 4629.66 593.67 o -2 7 2 42.78 53.63 67.31 o -1 7 2 428.37 314.62 167.41 o 0 7 2 1036.57 971.99 204.45 o 1 7 2 2458.65 2396.67 144.76 o 2 7 2 138.42 133.92 32.44 o 3 7 2 78.16 22.06 142.99 o 4 7 2 1468.27 1415.75 59.66 o 5 7 2 1428.78 1221.41 56.36 o 6 7 2 711.74 693.18 74.14 o -5 8 2 822.57 832.08 126.56 o -4 8 2 402.88 269.45 139.00 o -3 8 2 5.26 0.00 66.71 o -2 8 2 180.99 191.70 92.69 o -1 8 2 777.55 689.63 155.99 o 0 8 2 163.37 137.15 56.12 o 1 8 2 598.92 509.84 51.96 o 2 8 2 2637.60 2594.38 98.45 o 3 8 2 857.38 866.41 77.88 o 4 8 2 4.53 107.63 58.06 o 5 8 2 63.32 94.57 54.71 o -4 9 2 365.25 465.94 78.77 o -3 9 2 16.68 112.34 114.06 o -2 9 2 162.43 173.08 260.19 o -1 9 2 201.00 113.68 90.88 o 0 9 2 102.49 2.39 106.50 o 1 9 2 7.46 0.00 49.51 o 2 9 2 136.90 181.02 62.70 o 3 9 2 845.03 836.65 133.70 o -9 1 3 46.65 22.73 128.59 o -8 1 3 39.92 0.00 38.61 o -7 1 3 2503.26 2423.78 111.04 o -6 1 3 567.28 597.35 52.57 o -5 1 3 965.54 952.62 40.85 o -4 1 3 3277.34 3307.70 73.19 o -3 1 3 20694.74 20347.11 334.36 o -2 1 3 10611.58 10797.18 227.78 o -1 1 3 44.84 26.18 8.23 o 1 1 3 3311.90 3519.63 35.65 o 2 1 3 1515.33 1530.89 28.88 o 3 1 3 234.35 235.78 21.47 o 4 1 3 3825.48 4347.75 304.09 o 5 1 3 4180.14 4302.20 185.96 o 6 1 3 1016.19 966.29 74.89 o 7 1 3 509.98 411.02 78.22 o 8 1 3 117.02 84.81 32.73 o -9 2 3 552.18 424.65 75.15 o -8 2 3 373.71 381.85 201.18 o -7 2 3 5.33 0.00 50.06 o -6 2 3 5.28 0.00 65.13 o -5 2 3 115.51 153.79 36.43 o -4 2 3 939.02 931.32 48.34 o -3 2 3 1390.51 1387.45 30.03 o -2 2 3 20558.10 21085.97 378.35 o -1 2 3 45667.84 44298.62 1289.18 o 0 2 3 3476.85 2747.83 237.58 o 1 2 3 8005.77 7904.45 147.40 o 2 2 3 17093.44 17805.25 357.40 o 3 2 3 6752.29 6830.67 215.50 o 4 2 3 41.63 95.16 55.74 o 5 2 3 367.59 378.50 51.77 o 6 2 3 1801.90 1710.75 123.02 o 7 2 3 516.07 508.60 56.63 o 8 2 3 112.48 79.07 47.15 o -8 3 3 374.72 267.12 61.98 o -7 3 3 1066.20 1030.84 299.05 o -6 3 3 840.76 860.44 159.15 o -5 3 3 1346.18 1317.54 64.75 o -4 3 3 11190.31 11471.60 426.40 o -3 3 3 1371.84 1387.20 50.00 o -2 3 3 165.64 182.94 11.30 o -1 3 3 70.85 102.88 12.32 o 0 3 3 1188.62 1150.23 71.47 o 1 3 3 742.23 760.20 36.06 o 2 3 3 3089.06 3183.72 92.86 o 3 3 3 26.38 19.16 26.48 o 4 3 3 1430.31 1562.06 131.84 o 5 3 3 6645.49 7101.90 413.45 o 6 3 3 1973.02 1971.37 129.25 o 7 3 3 657.79 719.78 89.32 o 8 3 3 507.34 408.76 49.68 o -8 4 3 345.35 380.80 413.07 o -7 4 3 102.65 229.15 175.78 o -6 4 3 1088.38 1044.51 99.67 o -5 4 3 194.28 151.42 22.52 o -4 4 3 6277.73 6552.07 424.80 o -3 4 3 8937.71 9224.51 461.85 o -2 4 3 2109.51 2071.76 113.68 o -1 4 3 2146.47 1880.98 155.96 o 0 4 3 8280.01 8051.54 484.48 o 1 4 3 1093.08 1119.16 76.54 o 2 4 3 4218.93 4477.35 322.31 o 3 4 3 353.15 457.58 65.73 o 4 4 3 786.95 907.85 77.66 o 5 4 3 1017.38 1010.73 43.84 o 6 4 3 1025.02 1044.63 117.46 o 7 4 3 41.59 0.00 40.21 o 8 4 3 11.43 0.00 114.78 o -8 5 3 313.09 148.49 75.86 o -7 5 3 167.26 228.01 61.62 o -6 5 3 114.70 77.17 152.14 o -5 5 3 377.13 305.48 103.61 o -4 5 3 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