#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010723.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_2010723_Fobs loop_ _publ_author_name 'Belin, Renaud' 'Tillard, Monique' 'Monconduit, Laure' _publ_section_title ; Redetermination of the iron--zinc phase FeZn~13~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 267 _journal_page_last 268 _journal_volume 56 _journal_year 2000 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.230 _cell_angle_gamma 90.000 _cell_length_a 13.3940 _cell_length_b 7.5980 _cell_length_c 5.0660 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7126 _[local]_cod_data_source_file gs1065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FeZn13' _shelx_refln_list_code 4 _shelx_f_calc_maximum 432.57 _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' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-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 0 117.38 98.96 45.51 o 4 0 0 3263.17 3069.57 197.44 o 6 0 0 57.32 100.32 324.15 o 8 0 0 6931.28 7185.10 476.07 o 10 0 0 11694.23 12280.82 561.66 o 12 0 0 12635.17 12889.97 652.51 o 14 0 0 439.74 855.31 609.36 o 1 1 0 869.76 772.26 87.73 o 3 1 0 1.25 203.73 131.38 o 5 1 0 101759.88 104715.81 2725.22 o 7 1 0 451.06 363.33 270.39 o 9 1 0 429.54 157.77 529.15 o 11 1 0 799.95 495.44 146.15 o 13 1 0 4605.66 4456.45 318.85 o 2 2 0 75.99 223.61 358.56 o 4 2 0 21205.71 19960.10 1493.79 o 6 2 0 1371.42 1295.28 92.66 o 8 2 0 64529.89 63017.80 1286.92 o 10 2 0 7074.29 7628.02 406.13 o 12 2 0 11016.30 10469.97 606.67 o 14 2 0 620.74 301.41 715.52 o 1 3 0 5105.48 5387.64 294.18 o 3 3 0 72013.93 70904.77 1383.48 o 5 3 0 122.47 243.60 263.18 o 7 3 0 16504.64 15763.38 1381.67 o 9 3 0 11128.53 10968.61 778.55 o 11 3 0 1524.13 1466.44 140.32 o 13 3 0 19851.09 19865.38 897.97 o 0 4 0 76246.13 86756.91 1738.02 o 2 4 0 5063.69 4983.40 581.42 o 4 4 0 1008.40 1006.37 104.60 o 6 4 0 5110.40 4742.20 814.90 o 8 4 0 7331.14 6396.18 405.65 o 10 4 0 6884.87 6762.85 816.48 o 1 5 0 2374.70 2747.38 162.52 o 3 5 0 3665.26 3621.34 244.10 o 5 5 0 96192.09 95718.07 1434.12 o 7 5 0 8105.89 8594.96 584.54 o 9 5 0 17.71 931.37 594.89 o 13 5 0 294.11 1078.33 693.89 o 0 6 0 92205.28 107355.04 2469.11 o 2 6 0 2263.01 1992.84 164.49 o 6 6 0 6273.73 5946.75 382.84 o 8 6 0 32.36 433.39 364.13 o 10 6 0 4416.35 4696.71 352.62 o 12 6 0 1198.16 1122.17 193.19 o 1 7 0 8342.98 8681.08 466.89 o 3 7 0 3696.36 3377.07 286.41 o 5 7 0 3426.69 3683.48 265.71 o 7 7 0 6199.33 6739.07 400.12 o 11 7 0 933.27 958.96 186.22 o 0 8 0 120.34 425.91 695.68 o 2 8 0 788.09 1087.66 218.76 o 4 8 0 3257.52 3132.54 333.04 o 6 8 0 542.17 523.28 381.42 o 8 8 0 18942.71 18346.26 936.36 o 1 9 0 2784.76 2591.25 563.65 o 3 9 0 7817.64 7340.52 641.06 o 5 9 0 4870.98 4388.78 661.01 o 0 10 0 23453.84 22593.99 1631.17 o 2 10 0 809.10 399.91 660.93 o 4 10 0 104.89 798.48 612.17 o -16 0 1 8963.57 9149.06 633.64 o -14 0 1 8501.04 9060.42 618.13 o -12 0 1 107.56 580.00 280.38 o -10 0 1 45149.74 43012.13 1660.16 o -8 0 1 1738.10 1641.01 102.06 o -6 0 1 134200.02 130236.01 1102.41 o -4 0 1 288.79 230.31 69.27 o -2 0 1 165.37 54.84 137.13 o 0 0 1 427.07 621.78 52.06 o 2 0 1 24610.96 28097.44 480.41 o 4 0 1 34854.45 37943.66 658.52 o 6 0 1 14115.12 14112.07 501.98 o 8 0 1 2515.79 2570.97 358.48 o 10 0 1 18090.16 18963.22 746.37 o 12 0 1 3994.77 4485.94 398.36 o -15 1 1 3758.76 3773.64 233.82 o -13 1 1 356.54 449.03 119.00 o -11 1 1 19263.38 19582.22 1504.34 o -9 1 1 9982.79 9690.09 449.15 o -7 1 1 74.88 21.47 1789.11 o -5 1 1 15107.15 13204.61 626.85 o -3 1 1 1841.67 1743.15 311.89 o -1 1 1 1643.25 1900.88 117.73 o 1 1 1 70.98 272.94 156.29 o 3 1 1 5705.36 6188.16 278.43 o 5 1 1 5510.08 5978.36 387.07 o 7 1 1 4360.26 4780.58 442.98 o 9 1 1 14524.15 14320.36 642.13 o 11 1 1 440.24 473.51 369.85 o 13 1 1 725.00 455.88 211.11 o -16 2 1 389.28 647.63 671.45 o -14 2 1 458.60 629.80 411.60 o -12 2 1 16.01 46.79 1866.93 o -10 2 1 986.28 876.39 106.86 o -8 2 1 20304.09 18486.26 610.74 o -6 2 1 21298.95 18732.46 468.33 o -4 2 1 31060.25 24880.22 1029.90 o -2 2 1 3531.22 4101.49 756.60 o 0 2 1 10254.02 10887.24 1091.61 o 2 2 1 167949.13 170827.97 16677.81 o 4 2 1 0.52 312.07 203.54 o 6 2 1 12432.18 13017.21 542.13 o 8 2 1 3328.26 3401.82 230.13 o 10 2 1 500.06 615.29 166.91 o 12 2 1 27.93 467.30 542.99 o -15 3 1 1497.11 1441.34 195.57 o -13 3 1 933.94 902.37 175.79 o -11 3 1 4324.89 4227.81 256.64 o -7 3 1 1473.33 1289.53 249.75 o -5 3 1 3548.68 3037.81 198.04 o -3 3 1 187113.41 187663.08 10901.39 o -1 3 1 21068.21 24212.30 605.21 o 1 3 1 35903.56 35365.87 1735.35 o 3 3 1 316.10 470.92 282.79 o 5 3 1 16021.37 16209.96 1804.00 o 7 3 1 23010.67 22800.09 917.41 o 9 3 1 2942.41 2574.15 202.82 o 11 3 1 1767.36 1850.42 638.70 o -14 4 1 50.37 588.99 420.31 o -12 4 1 2099.03 1908.03 702.15 o -10 4 1 8326.88 7319.44 675.74 o -8 4 1 5480.77 4255.20 253.58 o -6 4 1 4131.99 4203.85 260.07 o -2 4 1 105.90 263.34 444.53 o 0 4 1 15223.13 16693.57 561.88 o 2 4 1 11265.79 11941.93 502.49 o 4 4 1 8427.17 8466.61 415.80 o 6 4 1 333.80 521.75 552.75 o 8 4 1 348.70 409.24 153.27 o 10 4 1 2989.75 2733.60 492.48 o 12 4 1 232.13 705.57 492.29 o -13 5 1 2006.00 1709.72 783.52 o -11 5 1 32317.80 29791.18 1698.27 o -9 5 1 4451.92 4516.99 277.19 o -7 5 1 4.71 293.89 669.58 o -5 5 1 19330.29 18094.09 1030.98 o -3 5 1 8871.48 8328.34 753.12 o -1 5 1 5475.51 6352.30 481.72 o 1 5 1 6193.85 5638.87 669.45 o 3 5 1 255.83 526.68 299.77 o 5 5 1 11650.96 12411.18 618.27 o 7 5 1 58.81 416.95 377.92 o 9 5 1 23814.43 22956.63 1803.65 o 11 5 1 448.10 759.74 216.39 o -12 6 1 2409.11 2573.20 233.83 o -10 6 1 5231.33 5460.02 389.25 o -6 6 1 20832.74 22098.42 775.84 o -4 6 1 9450.25 8471.28 785.32 o -2 6 1 1912.55 1914.45 171.48 o 0 6 1 4951.71 5407.45 316.85 o 2 6 1 276.37 435.69 146.47 o 4 6 1 3252.04 3269.57 267.32 o 6 6 1 1922.94 1849.72 168.29 o 8 6 1 6829.01 6660.25 425.21 o 10 6 1 3833.34 4192.48 322.66 o -11 7 1 0.31 479.56 556.61 o -9 7 1 4116.48 3707.96 345.44 o -7 7 1 195.37 442.26 503.63 o -5 7 1 1030.69 1235.53 307.16 o -3 7 1 24808.36 28448.00 3097.14 o 1 7 1 10800.08 10724.08 1366.94 o 3 7 1 8797.59 8875.24 567.90 o 7 7 1 9824.68 8940.30 617.18 o -10 8 1 262.19 475.79 465.44 o -8 8 1 7907.31 7779.83 476.00 o -6 8 1 4623.74 4318.19 422.02 o -4 8 1 1245.05 1388.03 151.62 o -2 8 1 189.89 535.76 216.89 o 0 8 1 5658.54 6125.71 411.03 o 2 8 1 35418.74 33839.61 1993.62 o 4 8 1 9.69 635.00 575.79 o 6 8 1 4021.05 4245.58 325.27 o -9 9 1 1695.28 1548.84 357.74 o -7 9 1 1383.08 797.38 481.58 o -5 9 1 8388.35 7652.52 1036.95 o -3 9 1 9430.62 8928.55 635.97 o -1 9 1 899.39 1211.25 281.96 o 3 9 1 3509.10 3183.55 296.51 o 5 9 1 793.63 901.98 524.95 o -6 10 1 5502.83 4736.59 520.75 o -4 10 1 262.50 1046.69 767.50 o -2 10 1 96.61 520.11 635.77 o 0 10 1 276.43 152.62 1637.77 o -16 0 2 3322.20 3560.34 222.00 o -12 0 2 13877.97 13207.23 574.51 o -10 0 2 7184.91 6747.61 486.34 o -8 0 2 4750.32 4115.19 383.41 o -6 0 2 159803.70 150878.31 1198.45 o -4 0 2 14983.11 13047.14 332.64 o -2 0 2 35502.83 39550.13 658.67 o 0 0 2 14750.15 17460.24 1110.72 o 2 0 2 1979.89 1972.83 110.60 o 4 0 2 121267.45 136693.89 2765.22 o 6 0 2 13304.60 12750.94 700.78 o 8 0 2 3868.75 4133.91 254.84 o 10 0 2 30.52 776.46 569.25 o -17 1 2 2735.68 2930.76 306.18 o -15 1 2 173.72 847.00 529.11 o -13 1 2 824.71 549.13 326.90 o -11 1 2 6955.52 7190.52 1019.91 o -9 1 2 4207.12 3712.07 216.69 o -7 1 2 73.50 250.11 179.17 o -5 1 2 10881.90 9629.88 628.50 o -3 1 2 1193.84 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