#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014305.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_2014305_Fobs loop_ _publ_author_name 'Kuratieva, Natalia V.' 'Naumov, Dmitry Yu.' _publ_section_title ; Iron(III) dihydrogenphosphate(I) ; _journal_coeditor_code BC1084 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i9 _journal_page_last i10 _journal_volume 62 _journal_year 2006 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.2800 _cell_length_b 11.2800 _cell_length_c 9.6375 _exptl_crystal_F_000 750.00 _reflns_d_resolution_high 0.8308 _[local]_cod_data_source_file bc1084Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Fe(H2PO2)3 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 44052.27 44576.88 924.39 o 0 3 0 182.56 12.77 35.64 o -2 4 0 1998.39 2364.45 68.84 o -4 5 0 22245.09 21183.03 568.26 o -1 5 0 19155.69 18437.26 348.25 o -3 6 0 2061.21 1869.64 66.62 o 0 6 0 39825.43 37230.65 2101.02 o -5 7 0 17330.45 17661.74 504.25 o -2 7 0 2475.02 2304.31 77.99 o -7 8 0 3412.11 3469.64 117.58 o -4 8 0 4161.30 4122.20 113.40 o -1 8 0 148.06 171.92 51.93 o -6 9 0 14105.78 12964.89 406.14 o -3 9 0 38.16 2.87 31.41 o 0 9 0 3129.68 3313.02 138.08 o -8 10 0 217.13 305.83 131.54 o -5 10 0 14651.75 14167.15 439.04 o -2 10 0 1115.21 1252.11 125.01 o -10 11 0 1102.30 1266.80 432.30 o -7 11 0 3892.72 4058.95 303.55 o -4 11 0 386.68 444.41 82.88 o -1 11 0 9435.44 9916.11 516.60 o -9 12 0 92.28 42.11 135.24 o -6 12 0 970.45 836.93 185.71 o -3 12 0 1803.53 1704.04 136.43 o -8 13 0 4.89 0.00 155.20 o -5 13 0 590.88 459.22 85.66 o -3 2 1 38541.94 40119.86 591.93 o 0 2 1 33.98 1.42 43.07 o -5 3 1 10780.56 11140.03 223.61 o -2 3 1 34260.86 34525.01 634.15 o 1 3 1 9742.69 9377.82 227.96 o -7 4 1 4771.42 4844.05 122.63 o -4 4 1 2938.86 3272.42 85.09 o -1 4 1 28344.62 29700.97 543.30 o 2 4 1 2935.09 2674.21 106.25 o -9 5 1 25.59 27.20 39.81 o -6 5 1 472.65 559.74 41.39 o -3 5 1 2478.45 2508.18 88.33 o 0 5 1 2835.70 3075.35 199.26 o 3 5 1 965.75 960.93 139.58 o -11 6 1 42.31 12.08 82.92 o -8 6 1 1084.07 994.36 56.42 o -5 6 1 466.50 532.09 49.90 o -2 6 1 18.92 1.71 30.52 o 1 6 1 1235.95 1179.03 63.17 o 4 6 1 491.91 462.74 149.72 o -13 7 1 128.71 243.31 193.52 o -10 7 1 127.00 159.52 66.97 o -7 7 1 3636.16 3505.56 140.25 o -4 7 1 14987.97 14573.42 293.60 o -1 7 1 369.84 387.24 52.21 o 2 7 1 4222.77 4106.46 264.18 o 5 7 1 1246.86 1123.40 202.88 o -12 8 1 3438.73 3309.29 172.27 o -9 8 1 98.66 80.59 55.13 o -6 8 1 2182.75 2080.15 91.42 o -3 8 1 463.57 580.87 49.84 o 0 8 1 1277.47 1350.71 84.43 o 3 8 1 1487.42 1388.61 249.54 o -11 9 1 13.18 0.00 78.50 o -8 9 1 3390.32 3545.63 188.68 o -5 9 1 955.80 997.41 72.51 o -2 9 1 2371.98 2724.28 118.84 o 1 9 1 345.90 205.61 93.47 o 4 9 1 69.61 0.00 165.66 o -10 10 1 569.47 596.50 109.62 o -7 10 1 69.72 0.00 78.86 o -4 10 1 0.11 0.00 63.35 o -1 10 1 1.35 1.01 79.64 o 2 10 1 2118.87 2264.83 261.12 o -12 11 1 366.16 269.43 101.57 o -9 11 1 3467.86 3412.05 195.51 o -6 11 1 237.01 269.72 97.40 o -3 11 1 1414.72 1456.04 186.44 o 0 11 1 43.61 0.00 94.17 o -11 12 1 0.23 0.00 143.55 o -8 12 1 219.15 163.56 144.33 o -5 12 1 432.71 399.46 120.85 o -2 12 1 8.44 0.00 106.67 o -7 13 1 3353.99 3587.78 320.77 o -4 13 1 844.09 862.73 119.41 o 0 1 2 489.59 524.29 31.57 o -2 2 2 32775.58 34870.49 518.80 o 1 2 2 39892.42 38341.93 803.25 o -4 3 2 13588.63 13016.16 256.01 o -1 3 2 39820.22 39972.39 803.12 o 2 3 2 14957.54 13677.17 357.87 o -6 4 2 2951.08 2870.29 89.42 o -3 4 2 23751.68 24479.92 455.89 o 0 4 2 206.42 152.97 39.44 o 3 4 2 19517.29 19221.49 333.25 o -8 5 2 12728.55 13221.01 277.32 o -5 5 2 671.20 734.52 51.08 o -2 5 2 12490.43 12499.17 250.65 o 1 5 2 1089.55 1089.48 63.63 o 4 5 2 383.40 370.17 89.32 o -10 6 2 2289.89 2305.21 135.51 o -7 6 2 2424.77 2353.47 83.93 o -4 6 2 19292.03 19036.08 327.33 o -1 6 2 345.05 409.78 36.81 o 2 6 2 14031.63 12690.81 517.87 o 5 6 2 271.42 379.05 154.01 o -12 7 2 3953.22 3800.80 170.44 o -9 7 2 8366.09 9370.73 318.56 o -6 7 2 6946.07 6728.12 298.48 o -3 7 2 15293.79 14366.11 290.18 o 0 7 2 8976.01 8847.94 231.19 o 3 7 2 617.34 644.94 125.12 o 6 7 2 3796.81 3609.02 332.87 o -11 8 2 3258.70 3386.79 181.40 o -8 8 2 6259.13 6362.46 344.66 o -5 8 2 9282.70 9183.25 208.43 o -2 8 2 10809.04 11856.04 296.78 o 1 8 2 7578.42 7565.44 211.25 o 4 8 2 1729.91 1961.19 249.24 o -13 9 2 2541.74 2469.01 152.70 o -10 9 2 562.55 558.75 108.18 o -7 9 2 8633.23 8598.85 343.01 o -4 9 2 799.11 835.70 59.49 o -1 9 2 4739.93 4987.46 166.88 o 2 9 2 2107.37 2247.98 169.49 o -12 10 2 131.51 199.17 134.88 o -9 10 2 1648.97 1682.31 145.29 o -6 10 2 1085.77 1060.60 76.90 o -3 10 2 5517.05 5558.19 228.39 o 0 10 2 302.96 174.18 62.88 o -11 11 2 92.94 33.31 97.68 o -8 11 2 5751.01 5711.25 374.25 o -5 11 2 6.95 46.86 76.53 o -2 11 2 381.00 310.37 104.55 o 1 11 2 1284.65 1542.91 213.25 o -10 12 2 4248.35 4430.37 329.95 o -7 12 2 861.49 839.40 89.35 o -4 12 2 5168.43 5102.96 431.60 o -1 12 2 235.87 348.99 110.33 o -9 13 2 2740.49 2875.59 292.91 o -6 13 2 2227.05 2463.91 153.00 o 0 0 3 690.94 656.55 63.88 o 1 1 3 3259.29 3439.07 86.33 o -1 2 3 3651.83 3836.99 141.34 o 2 2 3 951.23 793.24 67.97 o -3 3 3 9998.16 10877.19 201.20 o 0 3 3 7740.68 8421.39 178.53 o 3 3 3 12261.99 12185.64 254.34 o -5 4 3 3395.31 3203.14 311.95 o -2 4 3 1521.29 1367.96 65.63 o 1 4 3 520.51 411.30 47.68 o 4 4 3 626.44 718.55 48.85 o -7 5 3 464.98 439.52 49.57 o -4 5 3 299.67 261.41 40.35 o -1 5 3 4670.33 4700.45 389.67 o 2 5 3 1725.32 1583.52 81.30 o 5 5 3 114.79 141.37 50.15 o -9 6 3 10701.57 10625.41 283.69 o -6 6 3 243.16 185.61 48.60 o -3 6 3 13909.59 14524.40 295.62 o 0 6 3 20.88 57.51 57.50 o 3 6 3 636.88 749.46 61.96 o 6 6 3 289.96 383.24 78.49 o -11 7 3 1055.79 1240.06 117.72 o -8 7 3 3413.92 3513.66 134.15 o -5 7 3 1316.74 1320.13 64.28 o -2 7 3 650.63 661.70 58.79 o 1 7 3 4858.14 4994.90 162.33 o 4 7 3 763.95 685.70 171.51 o -13 8 3 1955.64 1805.36 128.42 o -10 8 3 1069.92 1195.45 121.05 o -7 8 3 9250.49 9251.70 319.79 o -4 8 3 1646.50 1786.34 89.70 o -1 8 3 6768.27 6467.32 194.17 o 2 8 3 78.33 69.57 88.86 o 5 8 3 79.18 209.46 183.79 o -12 9 3 1162.35 1049.84 123.38 o -9 9 3 922.08 1003.88 120.68 o -6 9 3 150.13 84.42 57.54 o -3 9 3 11762.48 10313.69 274.31 o 0 9 3 778.94 797.71 75.89 o 3 9 3 3083.54 3240.66 312.04 o -11 10 3 20.91 0.00 93.02 o -8 10 3 363.34 510.37 127.13 o -5 10 3 125.57 204.67 79.77 o -2 10 3 1121.46 1133.73 122.41 o 1 10 3 0.73 86.76 94.54 o -10 11 3 5.38 0.00 101.19 o -7 11 3 1187.81 1278.41 110.59 o -4 11 3 434.58 454.79 98.23 o -1 11 3 525.73 448.16 115.02 o -9 12 3 2140.72 2470.41 265.14 o -6 12 3 38.29 33.53 232.25 o -3 12 3 1109.83 1315.89 139.19 o -8 13 3 201.89 302.68 84.20 o -5 13 3 721.52 656.50 113.73 o -1 1 4 7192.65 6093.36 146.85 o -3 2 4 3669.34 3669.77 108.60 o 0 2 4 2083.60 1786.29 79.82 o -5 3 4 16525.76 16903.91 390.69 o -2 3 4 6725.44 6968.37 164.93 o 1 3 4 10473.28 10735.67 294.13 o -7 4 4 2082.69 2178.32 87.57 o -4 4 4 41657.43 44479.16 821.99 o -1 4 4 26382.45 28006.19 529.63 o 2 4 4 712.41 717.19 63.46 o -9 5 4 6217.63 6156.01 175.85 o -6 5 4 34246.51 33460.37 730.94 o -3 5 4 6184.04 6086.41 152.89 o 0 5 4 43087.39 40703.67 872.93 o 3 5 4 87.73 143.97 51.12 o -11 6 4 7367.75 7272.68 549.12 o -8 6 4 1308.98 1276.75 135.19 o -5 6 4 5718.39 5644.61 146.81 o -2 6 4 17735.63 17481.92 350.79 o 1 6 4 54.40 19.37 50.08 o 4 6 4 14494.41 13140.21 503.94 o -10 7 4 1002.96 1130.11 215.10 o -7 7 4 961.37 1100.99 80.65 o -4 7 4 1504.45 1451.14 78.52 o -1 7 4 9765.25 9822.99 262.49 o 2 7 4 248.40 205.37 97.16 o 5 7 4 2704.52 2595.70 348.20 o -12 8 4 15.44 0.00 86.70 o -9 8 4 2962.99 2982.00 180.14 o -6 8 4 991.93 1016.29 168.69 o -3 8 4 2081.25 1926.47 86.14 o 0 8 4 237.51 263.81 72.22 o 3 8 4 1427.59 1503.10 77.23 o -11 9 4 3855.76 3712.11 277.13 o -8 9 4 485.92 547.53 166.87 o -5 9 4 6549.62 6155.75 241.51 o -2 9 4 2344.36 2044.69 295.17 o 1 9 4 3616.86 3848.80 218.38 o -10 10 4 11611.06 11716.13 413.32 o -7 10 4 3336.12 3252.28 143.56 o -4 10 4 5825.23 5969.43 251.61 o -1 10 4 10720.52 10895.30 390.92 o -9 11 4 592.98 527.26 173.52 o -6 11 4 12652.80 12937.01 430.04 o -3 11 4 193.18 285.22 98.63 o 0 11 4 5532.58 5505.79 367.56 o -8 12 4 809.85 800.74 106.28 o -5 12 4 103.50 134.69 93.17 o 0 1 5 434.32 473.12 61.68 o -2 2 5 1382.69 1543.71 153.03 o 1 2 5 7851.12 8654.26 254.58 o -4 3 5 2.47 0.00 41.88 o -1 3 5 3577.25 3634.57 113.45 o 2 3 5 283.99 360.79 56.99 o -6 4 5 2516.94 2428.16 98.92 o -3 4 5 6204.02 6212.50 185.19 o 0 4 5 3490.91 3770.53 116.14 o 3 4 5 12886.77 12559.71 319.35 o -8 5 5 485.01 560.12 58.21 o -5 5 5 63.91 89.99 39.59 o -2 5 5 630.80 758.82 60.97 o 1 5 5 9.64 0.00 96.05 o 4 5 5 43.54 0.00 57.82 o -10 6 5 670.86 779.75 102.68 o -7 6 5 2302.82 2196.63 98.34 o -4 6 5 3096.54 3140.44 109.91 o -1 6 5 1055.95 957.78 64.46 o 2 6 5 1034.38 965.47 108.44 o 5 6 5 1.06 33.06 75.32 o -12 7 5 1050.40 922.43 119.30 o -9 7 5 7148.30 6665.63 266.68 o -6 7 5 801.21 827.42 66.95 o -3 7 5 2171.55 2035.90 93.47 o 0 7 5 932.16 1035.02 98.98 o 3 7 5 27.67 113.24 105.69 o -11 8 5 626.19 816.16 165.13 o -8 8 5 470.24 496.32 100.75 o -5 8 5 326.99 401.38 116.72 o -2 8 5 7851.36 7645.14 303.48 o 1 8 5 3324.48 3283.73 204.56 o 4 8 5 976.22 1092.28 102.60 o -10 9 5 63.81 149.07 99.32 o -7 9 5 3779.36 3134.01 284.83 o -4 9 5 891.51 893.06 116.63 o -1 9 5 641.89 620.12 113.54 o 2 9 5 1115.34 1010.98 158.56 o -9 10 5 41.52 25.87 107.58 o -3 10 5 1937.90 1787.68 149.37 o 0 10 5 351.75 413.34 241.73 o -8 11 5 1181.14 1159.11 129.83 o -5 11 5 626.16 677.38 120.60 o -2 11 5 135.35 157.04 101.06 o -7 12 5 2.69 51.00 90.12 o -4 12 5 2495.69 2548.53 193.80 o 0 0 6 7204.23 7058.18 356.90 o 1 1 6 10662.18 11039.31 607.17 o -1 2 6 5669.28 5310.19 224.56 o 2 2 6 30572.01 30998.16 692.90 o -3 3 6 12063.29 12884.91 284.65 o 0 3 6 19721.92 20241.18 408.98 o 3 3 6 9026.96 9340.41 261.34 o -5 4 6 85.12 51.75 46.90 o -2 4 6 14883.27 14838.78 367.04 o 1 4 6 2428.75 2253.94 119.08 o 4 4 6 3484.19 3527.25 153.15 o -7 5 6 4471.67 4312.59 171.10 o -4 5 6 701.00 718.31 67.68 o -1 5 6 130.34 50.31 46.90 o 2 5 6 4597.68 4646.16 222.01 o 5 5 6 613.52 469.80 95.64 o -9 6 6 8142.74 7373.34 288.14 o -6 6 6 88.32 71.31 52.54 o -3 6 6 13597.46 13662.72 348.94 o 0 6 6 62.02 110.44 93.76 o 3 6 6 1003.19 934.22 125.10 o -11 7 6 1520.61 1597.74 144.67 o -8 7 6 9754.22 9377.75 338.51 o 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1618.28 1775.32 154.18 o -8 6 7 238.85 263.79 99.77 o -5 6 7 838.46 903.26 110.39 o -2 6 7 23.44 66.97 62.92 o 1 6 7 946.02 1039.87 132.75 o 4 6 7 510.63 427.72 106.49 o -10 7 7 3.47 0.00 91.68 o -7 7 7 1011.59 1073.29 130.60 o -4 7 7 3614.56 3504.28 134.15 o -1 7 7 6.61 0.00 85.96 o 2 7 7 1660.90 1950.96 171.83 o -9 8 7 98.65 243.73 105.69 o -6 8 7 1649.11 1561.86 115.79 o -3 8 7 3.11 27.45 93.95 o 0 8 7 975.36 982.98 144.14 o -8 9 7 1653.24 1731.59 151.63 o -5 9 7 269.16 149.10 103.05 o -2 9 7 1287.00 1501.09 158.68 o -7 10 7 125.20 230.64 99.37 o -4 10 7 0.28 103.29 152.76 o 0 1 8 38162.57 40039.86 896.26 o -2 2 8 4654.76 4370.49 215.89 o 1 2 8 105.16 237.33 71.57 o -4 3 8 421.17 571.21 90.43 o -1 3 8 947.13 932.52 92.13 o 2 3 8 528.65 587.93 111.22 o -6 4 8 4195.77 4273.45 186.74 o -3 4 8 1297.75 1446.45 196.51 o 0 4 8 6857.23 6812.06 222.37 o 3 4 8 2965.12 2801.41 192.55 o -8 5 8 65.24 89.77 133.64 o -5 5 8 18777.38 18873.01 413.96 o -2 5 8 1001.83 1027.62 96.40 o 1 5 8 13809.06 13787.67 469.75 o 4 5 8 7177.12 7152.42 591.11 o -7 6 8 2869.21 2778.04 193.49 o -4 6 8 1765.29 1777.71 103.82 o -1 6 8 12397.96 12870.50 445.25 o 2 6 8 2214.67 2163.93 184.07 o -9 7 8 283.33 257.35 119.46 o -6 7 8 7917.91 7646.67 259.44 o -3 7 8 91.19 60.44 122.52 o 0 7 8 1795.24 1684.56 279.78 o -8 8 8 786.81 816.50 130.78 o -5 8 8 3361.71 3565.25 218.52 o -2 8 8 203.55 324.89 165.20 o -7 9 8 2011.16 1808.92 172.80 o -4 9 8 2806.58 3085.95 210.95 o 0 0 9 1118.97 1151.35 191.47 o 1 1 9 1677.31 1758.54 107.45 o -1 2 9 2017.85 2075.13 135.83 o 2 2 9 4309.83 2840.01 247.60 o -3 3 9 144.21 144.58 66.70 o 0 3 9 28.81 29.39 83.93 o 3 3 9 1798.60 2154.15 176.17 o -5 4 9 1227.64 1317.66 122.60 o -2 4 9 7808.33 7527.29 253.81 o 1 4 9 39.60 46.24 98.93 o 4 4 9 840.61 749.94 140.99 o -7 5 9 7.13 0.00 99.93 o -4 5 9 88.37 143.32 84.30 o -1 5 9 29.38 0.00 102.67 o 2 5 9 778.81 900.60 143.55 o -6 6 9 10.21 0.00 124.76 o -3 6 9 1318.07 1337.41 404.12 o 0 6 9 69.03 55.92 106.16 o -5 7 9 440.41 368.15 123.42 o -2 7 9 30.26 0.00 144.72 o -4 8 9 1505.00 1523.34 175.18 o -1 1 10 975.91 1028.91 110.84 o -3 2 10 10092.61 10522.30 326.43 o 0 2 10 6087.50 5295.85 208.13 o -5 3 10 2312.73 2604.34 221.30 o -2 3 10 4914.03 4796.47 331.99 o -4 4 10 261.04 169.38 82.91 o -1 4 10 1116.21 1194.27 154.76 o 2 4 10 2912.51 3140.07 226.81 o -6 5 10 79.20 77.01 115.53 o -3 5 10 5477.83 5718.67 283.37 o 0 5 10 516.95 368.14 149.42 o -5 6 10 1382.82 1407.93 173.68 o -2 6 10 1093.01 1250.23 163.22 o 0 1 11 399.10 354.55 97.78 o -2 2 11 440.36 516.38 95.06 o 1 2 11 1267.65 1418.98 169.09 o -4 3 11 95.19 146.62 93.24 o -1 3 11 843.87 671.17 221.34 o -3 4 11 1792.65 1943.63 140.41 o