#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220657.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_2220657_Fobs loop_ _publ_author_name 'Yun, Hoseop' 'Kim, Gangbeom' _publ_section_title ; Nb~1.30~Cr~0.70~S~5~: a layered ternary mixed-metal sulfide ; _journal_coeditor_code WM2207 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i1 _journal_volume 65 _journal_year 2009 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.193 _cell_angle_gamma 90.000 _cell_length_a 8.7938 _cell_length_b 3.3638 _cell_length_c 9.9565 _exptl_crystal_F_000 300.20 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file wm2207Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 187.91 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 0 0 3642.75 3687.20 36.75 o 2 0 0 703.33 686.89 26.21 o 3 0 0 1.25 5.05 12.41 o 4 0 0 2879.51 2748.74 133.26 o 5 0 0 102.83 102.01 27.14 o 6 0 0 435.46 446.43 29.20 o 7 0 0 1038.44 1193.20 48.27 o 8 0 0 15.43 12.89 28.84 o 9 0 0 658.49 507.48 67.06 o 10 0 0 561.92 619.83 73.63 o 11 0 0 55.12 8.99 59.46 o 1 1 0 371.29 401.36 7.39 o 2 1 0 186.96 212.61 10.52 o 3 1 0 17535.69 16812.37 252.51 o 4 1 0 2466.10 2538.97 51.46 o 5 1 0 779.72 744.39 26.71 o 6 1 0 484.07 494.23 44.14 o 7 1 0 3003.95 3155.39 61.08 o 8 1 0 97.26 134.42 21.76 o 9 1 0 37.24 113.66 34.29 o 10 1 0 738.10 817.12 63.09 o 0 2 0 29050.78 28320.16 148.13 o 1 2 0 1411.94 1545.40 35.33 o 2 2 0 333.18 307.24 18.65 o 3 2 0 0.60 48.59 14.72 o 4 2 0 1642.85 1538.50 41.24 o 5 2 0 63.73 60.93 17.31 o 6 2 0 219.51 182.16 32.35 o 7 2 0 638.09 605.81 32.58 o 8 2 0 15.07 99.41 65.16 o 9 2 0 491.59 491.38 51.49 o 10 2 0 431.35 514.04 79.16 o 1 3 0 106.68 116.07 26.88 o 2 3 0 43.80 76.58 26.17 o 3 3 0 6446.48 6270.27 138.18 o 4 3 0 872.10 770.47 47.79 o 5 3 0 414.82 454.12 52.42 o 6 3 0 232.86 313.13 31.28 o 7 3 0 1669.66 1721.63 74.56 o 8 3 0 38.52 122.48 46.32 o 0 4 0 9431.92 8952.05 276.21 o 1 4 0 373.96 433.05 73.81 o 2 4 0 91.90 98.40 39.56 o 3 4 0 1.00 65.09 41.20 o 4 4 0 597.85 659.55 58.80 o 5 4 0 21.19 87.28 46.41 o -11 0 1 122.33 23.85 57.38 o -10 0 1 254.40 256.50 56.35 o -9 0 1 3908.56 3979.61 137.59 o -8 0 1 352.61 294.90 35.78 o -7 0 1 375.21 379.71 32.13 o -6 0 1 3725.38 3921.29 77.75 o -5 0 1 19379.49 19469.47 343.96 o -4 0 1 909.27 989.33 33.69 o -3 0 1 2.52 5.43 10.22 o -2 0 1 1159.76 1257.60 33.36 o -1 0 1 1600.64 1614.73 28.35 o 0 0 1 180.58 177.18 9.21 o 1 0 1 11550.32 11470.41 86.19 o 2 0 1 1212.60 1088.24 39.75 o 3 0 1 636.70 699.30 25.91 o 4 0 1 723.08 706.99 29.44 o 5 0 1 660.21 734.56 38.78 o 6 0 1 4.07 12.62 19.93 o 7 0 1 382.42 438.63 35.03 o 8 0 1 3335.40 3313.16 90.98 o 9 0 1 2668.62 2690.21 140.18 o 10 0 1 20.20 127.91 55.31 o -11 1 1 517.56 594.17 54.68 o -10 1 1 50.85 138.92 35.77 o -9 1 1 594.67 581.37 43.51 o -8 1 1 2197.42 2150.73 108.03 o -7 1 1 64.72 100.04 17.47 o -6 1 1 1814.28 1853.14 40.83 o -5 1 1 99.67 130.74 14.52 o -4 1 1 811.01 801.46 22.87 o -3 1 1 2759.44 2760.41 33.21 o -2 1 1 35309.46 34145.56 189.86 o -1 1 1 583.33 605.88 11.97 o 0 1 1 85.25 97.57 12.61 o 1 1 1 629.81 646.12 22.46 o 2 1 1 1198.38 1213.33 23.64 o 3 1 1 628.46 670.43 21.20 o 4 1 1 105.51 114.75 13.97 o 5 1 1 2752.37 2501.75 69.41 o 6 1 1 227.25 213.45 18.77 o 7 1 1 290.46 292.23 23.70 o 8 1 1 0.68 3.85 33.91 o 9 1 1 49.75 48.74 48.74 o 10 1 1 8.05 154.53 53.41 o -10 2 1 182.63 205.34 63.95 o -9 2 1 2928.14 2864.54 93.98 o -8 2 1 259.82 303.71 55.66 o -7 2 1 263.96 282.14 34.54 o -6 2 1 2421.48 2393.54 54.95 o -5 2 1 11769.99 10888.37 125.76 o -4 2 1 466.57 528.04 25.36 o -3 2 1 3.21 44.84 14.93 o -2 2 1 496.75 538.30 25.25 o -1 2 1 644.43 723.68 35.69 o 0 2 1 74.97 99.03 14.92 o 1 2 1 4763.26 4798.30 59.80 o 2 2 1 635.15 644.85 25.06 o 3 2 1 374.03 381.87 24.55 o 4 2 1 414.30 372.96 28.69 o 5 2 1 453.65 442.36 27.51 o 6 2 1 9.93 9.36 21.42 o 7 2 1 306.64 332.55 33.06 o 8 2 1 2402.95 2431.95 120.30 o 9 2 1 1989.67 2248.92 127.91 o -8 3 1 1114.28 1042.85 63.14 o -7 3 1 38.53 86.67 37.42 o -6 3 1 849.84 830.56 40.36 o -5 3 1 46.85 59.25 25.06 o -4 3 1 335.86 316.87 33.99 o -3 3 1 974.14 1076.09 52.63 o -2 3 1 11506.12 10544.31 268.95 o -1 3 1 133.35 110.52 26.87 o 0 3 1 25.28 54.89 24.56 o 1 3 1 180.10 167.18 28.20 o 2 3 1 438.77 541.10 74.67 o 3 3 1 254.97 275.59 34.69 o 4 3 1 124.28 200.35 33.88 o 5 3 1 1111.73 1021.31 43.60 o 6 3 1 84.27 110.58 28.33 o 7 3 1 154.22 212.12 59.37 o 8 3 1 1.03 79.16 72.25 o -6 4 1 977.64 1100.68 109.58 o -5 4 1 4482.80 4412.03 131.99 o -4 4 1 141.56 197.93 85.56 o -3 4 1 4.09 36.99 37.49 o -2 4 1 146.82 176.49 36.29 o -1 4 1 198.56 234.25 41.14 o 0 4 1 38.54 44.30 33.23 o 1 4 1 1379.91 1342.96 97.83 o 2 4 1 98.15 80.25 38.75 o 3 4 1 184.92 160.15 43.33 o 4 4 1 131.65 263.93 48.55 o 5 4 1 194.98 176.63 49.44 o -11 0 2 577.28 565.21 71.90 o -10 0 2 3879.56 3742.12 150.72 o -9 0 2 421.86 413.45 54.62 o -8 0 2 835.79 858.35 63.61 o -7 0 2 302.70 334.78 29.01 o -6 0 2 670.77 779.36 34.45 o -5 0 2 1202.42 1269.10 37.70 o -4 0 2 10669.66 10911.44 113.47 o -3 0 2 12.14 2.77 31.11 o -2 0 2 133.19 146.16 6.56 o -1 0 2 4419.89 4479.84 53.73 o 0 0 2 16.95 14.41 8.48 o 1 0 2 1155.48 1187.08 28.90 o 2 0 2 886.85 982.97 29.70 o 3 0 2 10226.60 10135.28 185.81 o 4 0 2 2670.49 2584.22 64.12 o 5 0 2 0.01 34.22 20.41 o 6 0 2 717.58 765.30 62.57 o 7 0 2 219.15 217.59 31.16 o 8 0 2 237.03 291.61 43.04 o 9 0 2 1308.81 1406.33 72.95 o 10 0 2 2897.61 3124.02 156.94 o -11 1 2 2128.79 2066.78 84.20 o -10 1 2 150.53 191.14 35.44 o -9 1 2 33.90 48.73 35.85 o -8 1 2 2336.93 2467.38 70.92 o -7 1 2 8963.29 9045.14 188.06 o -6 1 2 783.58 752.17 36.37 o -5 1 2 25.44 27.25 11.11 o -4 1 2 2894.38 2922.94 37.45 o -3 1 2 802.01 844.82 18.59 o -2 1 2 785.19 827.59 16.84 o -1 1 2 895.25 907.36 16.86 o 0 1 2 904.29 843.79 23.31 o 1 1 2 56.12 74.86 9.98 o 2 1 2 543.18 492.12 21.98 o 3 1 2 575.22 601.09 19.65 o 4 1 2 173.80 191.54 15.93 o 5 1 2 645.06 655.27 26.97 o 6 1 2 7592.51 7121.18 98.12 o 7 1 2 5305.31 5129.99 78.61 o 8 1 2 129.78 132.32 24.34 o 9 1 2 806.82 869.03 70.39 o 10 1 2 96.87 148.02 51.33 o -10 2 2 2874.72 2581.28 135.86 o -9 2 2 317.57 336.92 40.69 o -8 2 2 564.55 563.59 69.48 o -7 2 2 190.45 191.28 31.04 o -6 2 2 458.00 415.30 25.14 o -5 2 2 728.29 745.87 30.18 o -4 2 2 5672.46 5612.26 77.32 o -3 2 2 10.37 47.01 12.07 o -2 2 2 47.37 97.77 10.81 o -1 2 2 1871.66 1985.42 35.19 o 0 2 2 7.53 23.15 11.17 o 1 2 2 565.19 596.22 22.81 o 2 2 2 481.56 472.15 17.38 o 3 2 2 5680.58 5454.14 131.80 o 4 2 2 1549.11 1494.95 52.68 o 5 2 2 0.16 27.42 22.82 o 6 2 2 492.80 484.15 37.15 o 7 2 2 182.13 203.54 31.45 o 8 2 2 168.59 158.21 38.89 o 9 2 2 984.48 1193.68 105.09 o -9 3 2 12.37 208.80 69.83 o -8 3 2 1310.85 1238.99 64.38 o -7 3 2 4562.03 4214.16 106.07 o -6 3 2 320.67 267.20 38.62 o -5 3 2 37.99 77.75 28.66 o -4 3 2 1128.18 1227.46 66.20 o -3 3 2 336.42 344.58 35.02 o -2 3 2 308.12 272.29 32.20 o -1 3 2 226.91 273.00 43.90 o 0 3 2 193.38 189.58 30.28 o 1 3 2 5.51 30.47 27.17 o 2 3 2 180.22 165.28 35.61 o 3 3 2 246.36 306.22 36.61 o 4 3 2 133.91 170.45 30.80 o 5 3 2 368.70 359.44 34.18 o 6 3 2 4043.08 3833.37 88.67 o 7 3 2 2886.96 2911.69 81.21 o -6 4 2 187.28 223.66 72.94 o -5 4 2 300.20 304.90 70.87 o -4 4 2 1937.26 2033.16 86.54 o -3 4 2 14.26 54.52 35.92 o -2 4 2 22.90 55.08 32.24 o -1 4 2 549.80 513.33 57.04 o 0 4 2 2.17 103.27 37.45 o 1 4 2 183.84 168.12 41.72 o 2 4 2 261.70 254.75 47.09 o 3 4 2 1958.65 1925.91 89.35 o 4 4 2 518.26 544.58 58.78 o 5 4 2 1.07 42.37 49.49 o -12 0 3 10.02 140.70 60.15 o -11 0 3 10.77 68.79 47.01 o -10 0 3 675.75 601.85 66.03 o -9 0 3 2510.45 2676.00 110.97 o -8 0 3 600.15 590.79 56.69 o -7 0 3 23.91 40.45 45.63 o -6 0 3 5410.55 5415.27 121.34 o -5 0 3 104.31 143.46 27.66 o -4 0 3 817.09 850.69 23.33 o -3 0 3 98.15 114.08 33.53 o -2 0 3 3471.39 3350.84 45.56 o -1 0 3 3851.63 3974.17 107.86 o 0 0 3 218.81 238.80 14.89 o 1 0 3 6193.83 6335.97 81.34 o 2 0 3 247.77 294.03 20.32 o 3 0 3 788.40 885.90 44.91 o 4 0 3 11830.56 11528.04 148.88 o 5 0 3 6363.75 6205.40 112.07 o 6 0 3 246.25 309.04 33.91 o 7 0 3 1069.76 1162.90 58.05 o 8 0 3 115.74 143.30 40.11 o 9 0 3 421.62 475.40 56.26 o -11 1 3 503.59 461.03 47.33 o -10 1 3 222.87 302.19 70.69 o -9 1 3 577.55 568.40 42.01 o -8 1 3 196.33 161.46 31.00 o -7 1 3 72.02 73.28 29.74 o -6 1 3 288.80 343.17 16.87 o -5 1 3 64.48 74.77 11.04 o -4 1 3 728.58 743.34 20.41 o -3 1 3 5610.19 5576.21 50.71 o -2 1 3 1740.46 1795.26 26.74 o -1 1 3 498.01 496.47 20.06 o 0 1 3 328.94 372.50 17.53 o 1 1 3 17478.30 16722.80 123.71 o 2 1 3 6244.76 6178.04 63.15 o 3 1 3 462.80 477.04 20.37 o 4 1 3 2343.54 2238.64 73.20 o 5 1 3 146.61 155.78 17.62 o 6 1 3 846.69 812.76 34.23 o 7 1 3 435.04 486.25 29.74 o 8 1 3 2191.27 2177.07 62.97 o 9 1 3 104.84 120.08 34.70 o -10 2 3 520.67 545.16 72.25 o -9 2 3 1788.82 1731.23 99.21 o -8 2 3 385.77 354.55 60.15 o -7 2 3 26.14 80.20 35.61 o -6 2 3 3486.93 3308.38 79.92 o -5 2 3 83.52 111.38 18.68 o -4 2 3 476.58 492.00 19.16 o -3 2 3 53.01 57.46 12.33 o -2 2 3 1694.54 1773.02 32.56 o -1 2 3 1743.74 1796.40 43.61 o 0 2 3 122.55 147.62 14.19 o 1 2 3 3200.48 3254.81 46.64 o 2 2 3 149.99 160.17 20.30 o 3 2 3 515.80 489.86 32.37 o 4 2 3 7953.08 7682.76 128.37 o 5 2 3 4292.68 4195.21 162.99 o 6 2 3 170.58 182.24 31.53 o 7 2 3 764.33 772.64 50.40 o 8 2 3 94.72 146.56 43.70 o -9 3 3 291.29 376.11 72.94 o -8 3 3 117.83 284.79 44.61 o -7 3 3 43.82 78.63 38.61 o -6 3 3 78.84 168.15 42.91 o -5 3 3 0.96 50.17 38.89 o -4 3 3 306.36 303.28 33.81 o -3 3 3 2118.11 2028.41 71.45 o -2 3 3 611.85 628.15 46.50 o -1 3 3 182.57 233.63 31.11 o 0 3 3 154.79 184.97 31.50 o 1 3 3 6708.46 6632.48 150.03 o 2 3 3 2402.14 2526.98 86.00 o 3 3 3 254.06 294.79 36.47 o 4 3 3 1109.58 1044.92 45.81 o 5 3 3 84.88 127.69 57.58 o 6 3 3 457.51 457.99 41.03 o 7 3 3 240.79 507.84 150.38 o -6 4 3 1361.67 1230.66 104.74 o -5 4 3 49.46 109.93 58.77 o -4 4 3 177.76 219.98 45.29 o -3 4 3 47.94 134.78 36.38 o -2 4 3 377.08 386.67 45.81 o -1 4 3 504.54 527.30 49.98 o 0 4 3 22.82 24.99 111.31 o 1 4 3 1162.54 1194.55 71.87 o 2 4 3 81.02 135.68 44.04 o 3 4 3 207.02 237.62 48.25 o 4 4 3 3329.66 3415.98 124.07 o -12 0 4 86.55 119.61 59.46 o -11 0 4 1162.53 1232.74 90.57 o -10 0 4 0.14 -6.91 41.83 o -9 0 4 58.23 144.50 53.58 o -8 0 4 594.55 567.28 53.93 o -7 0 4 782.65 907.10 76.74 o -6 0 4 1829.79 1801.06 72.94 o -5 0 4 5499.22 5357.19 109.58 o -4 0 4 3730.01 3776.34 86.08 o -3 0 4 93.61 97.83 9.45 o -2 0 4 6.64 29.57 28.35 o -1 0 4 22686.31 21901.02 585.26 o 0 0 4 8909.78 9262.17 107.95 o 1 0 4 1765.90 1825.56 69.83 o 2 0 4 4601.28 4318.23 266.36 o 3 0 4 55.18 63.56 23.06 o 4 0 4 1425.89 1359.23 94.20 o 5 0 4 3.08 15.57 21.74 o 6 0 4 1089.88 1103.60 56.03 o 7 0 4 71.26 108.79 36.30 o 8 0 4 92.86 104.57 43.69 o 9 0 4 1.65 -6.97 65.87 o -11 1 4 85.51 131.32 39.23 o -10 1 4 421.82 389.68 40.94 o -9 1 4 3.43 10.18 29.01 o -8 1 4 5143.15 5016.20 97.86 o -7 1 4 70.48 113.30 23.64 o -6 1 4 159.14 174.62 18.36 o -5 1 4 243.99 240.17 11.92 o -4 1 4 6058.11 5833.73 77.74 o -3 1 4 7457.05 7657.76 93.91 o -2 1 4 0.97 19.51 16.34 o -1 1 4 8369.35 8399.42 94.57 o 0 1 4 19.27 38.86 10.13 o 1 1 4 505.00 490.58 18.84 o 2 1 4 7252.86 7131.92 74.57 o 3 1 4 2735.94 2537.81 57.63 o 4 1 4 295.82 309.85 20.97 o 5 1 4 761.49 784.20 30.97 o 6 1 4 0.53 33.13 20.31 o 7 1 4 112.15 182.19 26.14 o 8 1 4 925.20 972.84 44.69 o -11 2 4 852.07 781.96 87.46 o -10 2 4 0.21 123.76 55.66 o -9 2 4 39.08 142.43 47.01 o -8 2 4 497.49 471.18 61.19 o -7 2 4 435.01 425.99 53.06 o -6 2 4 1192.85 1179.56 48.93 o -5 2 4 3396.77 3414.06 48.85 o -4 2 4 2094.74 2161.66 37.16 o -3 2 4 56.49 85.42 12.84 o -2 2 4 2.13 44.19 21.80 o -1 2 4 11607.94 11200.29 83.65 o 0 2 4 4654.77 4589.27 52.60 o 1 2 4 1046.90 1025.23 43.12 o 2 2 4 2779.53 2801.56 52.24 o 3 2 4 25.58 74.20 30.59 o 4 2 4 1020.32 1050.49 49.67 o 5 2 4 3.84 33.88 27.08 o 6 2 4 746.19 784.76 50.03 o 7 2 4 40.73 57.79 33.98 o 8 2 4 68.36 183.78 44.65 o -9 3 4 2.61 344.31 74.67 o -8 3 4 2767.15 2776.17 90.94 o -7 3 4 20.77 124.12 39.10 o -6 3 4 71.61 153.03 40.96 o -5 3 4 150.60 91.95 42.52 o -4 3 4 2349.26 2294.60 75.76 o -3 3 4 2903.37 2773.87 84.25 o -2 3 4 0.61 8.43 24.66 o -1 3 4 3258.21 3205.26 134.13 o 0 3 4 3.97 69.66 28.63 o 1 3 4 228.12 271.16 35.18 o 2 3 4 3465.58 3462.29 104.34 o 3 3 4 1121.44 1103.91 60.59 o 4 3 4 123.44 148.39 29.17 o 5 3 4 377.16 360.29 38.04 o 6 3 4 2.23 177.56 65.29 o -6 4 4 475.19 584.91 83.66 o -5 4 4 1324.47 1064.04 97.83 o -4 4 4 746.58 673.06 75.71 o -3 4 4 19.58 46.82 37.28 o -2 4 4 2.51 74.06 43.38 o -1 4 4 4261.87 4160.41 181.49 o 0 4 4 1494.17 1540.38 80.42 o 1 4 4 449.64 525.43 55.85 o 2 4 4 1010.00 1033.46 72.20 o 3 4 4 5.40 13.65 47.18 o -12 0 5 530.66 470.49 81.58 o -11 0 5 2.28 66.72 54.97 o -10 0 5 3780.27 4061.19 160.40 o -9 0 5 420.85 427.97 57.73 o -8 0 5 11.81 44.59 44.59 o -7 0 5 94.43 77.44 62.57 o -6 0 5 7409.33 7159.63 142.77 o -5 0 5 8564.67 8967.26 147.26 o -4 0 5 93.89 159.42 32.50 o -3 0 5 8104.42 7739.48 160.23 o -2 0 5 17.77 41.83 13.62 o -1 0 5 180.02 182.37 17.03 o 0 0 5 1436.26 1527.00 41.91 o 1 0 5 276.27 291.39 22.82 o 2 0 5 740.27 742.24 33.49 o 3 0 5 349.37 297.42 24.60 o 4 0 5 563.24 521.47 39.77 o 5 0 5 115.10 128.43 28.11 o 6 0 5 1000.95 947.79 54.13 o 7 0 5 995.14 908.48 59.08 o 8 0 5 1305.71 1382.74 77.79 o -12 1 5 144.61 232.64 53.74 o -11 1 5 126.67 152.16 45.59 o -10 1 5 961.48 1074.66 141.73 o -9 1 5 2157.63 2139.63 166.11 o -8 1 5 2089.01 2261.92 67.73 o -7 1 5 2233.99 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