#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015315.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_2015315_Fobs loop_ _publ_author_name 'Kolitsch, Uwe' _publ_section_title ; NaIn(CrO~4~)~2~·2H~2~O, the first indium(III) member of the kr\"ohnkite family ; _journal_coeditor_code IZ3003 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i35 _journal_page_last i37 _journal_volume 62 _journal_year 2006 _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 113.780 _cell_angle_gamma 90.000 _cell_length_a 10.7410 _cell_length_b 5.5670 _cell_length_c 7.4970 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.6616 _[local]_cod_data_source_file iz3003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' naincr in C2/m = NaIn(CrO4)2.2H2O-krohnkite' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.59 _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 11739.90 12044.40 155.53 o 4 0 0 6217.24 6650.44 83.20 o 6 0 0 2637.24 2668.81 37.40 o 8 0 0 11036.04 11133.03 203.96 o 10 0 0 3604.04 3711.91 91.58 o 12 0 0 417.69 409.76 42.84 o 14 0 0 63.31 13.03 40.96 o 1 1 0 792.00 753.38 7.18 o 3 1 0 18861.18 18572.13 144.91 o 5 1 0 20847.82 20990.76 166.93 o 7 1 0 940.89 952.59 14.32 o 9 1 0 338.83 344.60 13.97 o 11 1 0 740.89 764.12 30.88 o 13 1 0 1923.15 1776.42 62.63 o 0 2 0 37865.18 37610.64 365.65 o 2 2 0 305.15 191.99 3.95 o 4 2 0 140.25 129.45 8.38 o 6 2 0 253.91 271.94 7.90 o 8 2 0 6329.98 6358.50 69.97 o 10 2 0 2533.23 2550.44 52.12 o 12 2 0 322.52 275.92 23.02 o 14 2 0 63.73 65.70 31.28 o 1 3 0 676.53 779.78 10.30 o 3 3 0 10158.11 10452.23 167.58 o 5 3 0 12846.82 13055.62 96.99 o 7 3 0 1135.27 1166.95 21.44 o 9 3 0 390.42 393.72 17.12 o 11 3 0 785.34 730.57 30.30 o 13 3 0 1803.55 1724.38 69.84 o 0 4 0 22172.59 23381.36 715.77 o 2 4 0 3382.08 3515.75 38.60 o 4 4 0 1133.81 1161.31 15.12 o 6 4 0 833.58 819.80 14.32 o 8 4 0 4610.49 4546.47 86.05 o 10 4 0 2008.23 1980.54 51.39 o 12 4 0 240.50 233.82 25.02 o 1 5 0 313.37 302.51 14.14 o 3 5 0 3626.56 3624.29 43.57 o 5 5 0 4862.82 4852.53 63.40 o 7 5 0 433.34 427.94 25.15 o 9 5 0 55.80 14.23 17.20 o 11 5 0 259.20 252.71 33.56 o 0 6 0 5278.26 5254.02 113.16 o 2 6 0 848.72 828.54 26.46 o 4 6 0 144.13 148.25 14.00 o 6 6 0 179.67 203.65 26.07 o 8 6 0 1836.24 1882.92 116.55 o 10 6 0 1021.93 1005.25 55.52 o 1 7 0 186.33 158.70 22.43 o 3 7 0 1580.89 1536.74 71.78 o 5 7 0 2286.68 2301.00 102.60 o 7 7 0 392.19 383.03 36.52 o 0 8 0 2261.91 1973.49 130.57 o 2 8 0 599.85 494.92 43.86 o 4 8 0 130.34 83.33 49.34 o -14 0 1 801.77 788.09 63.35 o -12 0 1 2695.64 2850.36 98.93 o -10 0 1 4169.69 4201.21 82.30 o -8 0 1 38.94 57.72 11.17 o -6 0 1 1202.77 1386.39 27.99 o -4 0 1 26718.41 26851.64 275.24 o -2 0 1 22390.73 22265.96 274.94 o 2 0 1 648.96 653.11 13.06 o 4 0 1 5780.16 5912.32 81.04 o 6 0 1 4691.39 4562.48 71.26 o 8 0 1 1676.18 1643.62 35.45 o 10 0 1 14.74 7.45 7.45 o 12 0 1 13.20 -26.07 29.79 o 14 0 1 881.15 883.14 78.25 o -15 1 1 1044.41 907.79 91.31 o -13 1 1 38.12 51.96 21.46 o -11 1 1 30.28 27.18 12.39 o -9 1 1 2305.22 2292.21 44.40 o -7 1 1 10491.61 10330.14 104.22 o -5 1 1 2234.66 2124.83 20.67 o -3 1 1 925.97 924.53 8.51 o -1 1 1 3067.29 2912.20 21.99 o 1 1 1 25917.78 26422.54 202.76 o 3 1 1 2998.76 2670.92 26.42 o 5 1 1 946.97 1015.36 13.05 o 7 1 1 47.79 34.58 4.79 o 9 1 1 2791.27 2857.53 40.07 o 11 1 1 1527.14 1415.18 42.97 o 13 1 1 731.86 617.25 43.41 o -14 2 1 401.58 378.06 33.10 o -12 2 1 1404.05 1441.52 46.61 o -10 2 1 1670.41 1631.52 38.89 o -8 2 1 347.26 313.68 11.14 o -6 2 1 7.78 22.24 4.65 o -4 2 1 8953.79 8415.22 63.94 o -2 2 1 8505.28 7961.29 56.14 o 0 2 1 595.97 523.87 6.21 o 2 2 1 148.77 126.67 3.95 o 4 2 1 6277.85 6584.71 55.12 o 6 2 1 6500.86 6470.83 64.16 o 8 2 1 2692.65 2712.43 38.02 o 10 2 1 190.41 167.28 12.46 o 12 2 1 115.99 89.95 23.70 o -13 3 1 56.01 68.48 28.86 o -11 3 1 52.11 62.62 17.74 o -9 3 1 1756.46 1866.51 34.05 o -7 3 1 6645.67 6842.60 62.66 o -5 3 1 1585.25 1644.78 17.92 o -3 3 1 92.67 74.49 3.10 o -1 3 1 2101.52 2065.08 21.50 o 1 3 1 15409.14 15353.91 219.03 o 3 3 1 4078.81 3941.48 35.70 o 5 3 1 1179.89 1141.24 15.82 o 7 3 1 17.61 22.34 6.58 o 9 3 1 2496.04 2516.18 48.16 o 11 3 1 1445.68 1493.09 45.46 o 13 3 1 604.74 584.97 47.95 o -12 4 1 1752.27 1571.92 51.42 o -10 4 1 2103.25 2042.76 47.81 o -8 4 1 66.86 62.84 9.30 o -6 4 1 605.87 628.01 23.29 o -4 4 1 7352.25 7299.38 62.62 o -2 4 1 7372.49 7366.71 165.55 o 0 4 1 1034.49 1020.15 13.98 o 2 4 1 1.48 0.00 1.81 o 4 4 1 2385.79 2427.93 31.74 o 6 4 1 3171.00 3239.54 39.57 o 8 4 1 1122.19 1213.05 47.53 o 10 4 1 17.13 34.13 18.62 o 12 4 1 20.84 2.77 33.51 o -11 5 1 58.58 78.20 25.01 o -9 5 1 1208.68 1248.38 37.54 o -7 5 1 3737.02 3878.29 55.31 o -5 5 1 1130.64 1209.50 31.69 o -3 5 1 11.91 16.01 4.79 o -1 5 1 864.87 866.94 22.36 o 1 5 1 5537.39 5343.17 150.85 o 3 5 1 1879.78 1878.41 52.24 o 5 5 1 316.01 273.98 11.14 o 7 5 1 0.52 8.65 11.13 o 9 5 1 1251.84 1131.06 40.18 o 11 5 1 927.40 824.21 49.39 o -10 6 1 741.37 710.55 49.95 o -8 6 1 4.36 30.45 18.29 o -6 6 1 163.04 193.41 14.81 o -4 6 1 2448.58 2451.85 53.75 o -2 6 1 2871.96 3014.01 54.58 o 0 6 1 547.74 664.01 42.85 o 2 6 1 32.94 47.99 12.10 o 4 6 1 1388.86 1371.37 34.27 o 6 6 1 2349.56 2380.54 60.64 o 8 6 1 1041.31 1006.75 53.26 o -7 7 1 1728.08 1595.03 143.57 o -5 7 1 572.63 486.50 27.77 o -3 7 1 48.85 42.03 19.15 o -1 7 1 509.51 550.82 38.19 o 1 7 1 2674.52 2741.10 112.91 o 3 7 1 1364.92 1476.22 50.51 o 5 7 1 313.51 391.46 33.99 o 7 7 1 47.86 43.18 28.48 o -4 8 1 1227.20 1085.63 118.34 o -2 8 1 1426.64 1365.27 65.80 o 0 8 1 320.47 368.74 44.70 o 2 8 1 35.31 77.09 34.80 o -14 0 2 2970.51 3167.67 125.06 o -12 0 2 334.21 322.20 33.52 o -10 0 2 460.97 506.69 20.49 o -8 0 2 1634.34 1748.58 35.46 o -6 0 2 20837.45 20941.41 231.91 o -4 0 2 2403.55 2102.08 33.72 o -2 0 2 257.65 259.04 9.32 o 0 0 2 278.98 255.32 5.59 o 4 0 2 9494.15 8762.33 117.36 o 6 0 2 1685.04 1561.94 39.19 o 8 0 2 10.57 14.89 11.17 o 10 0 2 776.86 722.93 37.26 o 12 0 2 1820.43 1706.23 98.83 o -15 1 2 40.48 27.93 53.99 o -13 1 2 399.09 371.44 30.21 o -11 1 2 4243.89 4246.35 82.26 o -9 1 2 7094.81 6947.11 101.42 o -7 1 2 147.09 144.83 5.82 o -5 1 2 3166.90 3395.81 30.39 o -3 1 2 8654.30 8283.42 72.44 o -1 1 2 32954.42 33593.76 225.81 o 1 1 2 4984.02 4675.98 40.27 o 3 1 2 1928.55 2045.67 23.79 o 5 1 2 1429.51 1505.03 21.11 o 7 1 2 5565.51 5577.50 94.65 o 9 1 2 4367.52 4461.88 100.99 o 11 1 2 190.12 192.96 27.65 o 13 1 2 63.70 66.10 31.60 o -14 2 2 2111.15 2286.02 70.79 o -12 2 2 177.92 161.40 18.29 o -10 2 2 331.76 304.18 17.45 o -8 2 2 1833.36 1864.59 26.39 o -6 2 2 20621.75 20623.35 157.59 o -4 2 2 7692.26 7630.98 61.46 o -2 2 2 5113.61 5519.29 41.93 o 0 2 2 5717.64 6257.22 48.65 o 2 2 2 15758.26 15879.54 115.04 o 4 2 2 14726.85 14904.76 145.60 o 6 2 2 3216.54 3164.91 38.84 o 8 2 2 200.09 171.75 11.63 o 10 2 2 997.32 957.89 40.07 o 12 2 2 1790.72 1693.07 60.79 o -13 3 2 218.43 234.81 27.20 o -11 3 2 2639.69 2756.79 59.35 o -9 3 2 4220.46 4308.29 70.75 o -7 3 2 127.11 135.21 5.82 o -5 3 2 1378.12 1395.65 15.67 o -3 3 2 5298.26 5292.80 74.19 o -1 3 2 17828.40 17666.97 122.73 o 1 3 2 3383.47 3351.81 29.59 o 3 3 2 812.81 845.42 13.79 o 5 3 2 815.00 827.20 14.32 o 7 3 2 3507.35 3611.52 50.28 o 9 3 2 2673.71 2629.17 54.26 o 11 3 2 82.71 122.35 39.10 o -12 4 2 223.81 221.87 24.91 o -10 4 2 211.90 229.05 25.14 o -8 4 2 848.82 810.28 19.24 o -6 4 2 7753.21 7922.15 74.40 o -4 4 2 2172.50 2162.97 24.40 o -2 4 2 303.43 292.57 15.83 o 0 4 2 267.89 278.38 5.82 o 2 4 2 3696.02 3805.54 40.33 o 4 4 2 4360.94 4701.66 59.37 o 6 4 2 708.03 821.39 23.28 o 8 4 2 4.81 -4.96 13.96 o 10 4 2 460.89 449.67 32.59 o -11 5 2 1820.97 1742.76 64.61 o -9 5 2 2543.65 2748.04 70.37 o -7 5 2 187.89 198.88 11.00 o -5 5 2 468.64 449.12 15.81 o -3 5 2 2197.09 2198.88 49.46 o -1 5 2 6711.73 6644.06 92.41 o 1 5 2 1532.21 1522.95 28.21 o 3 5 2 291.75 273.75 22.35 o 5 5 2 588.41 558.87 19.07 o 7 5 2 2428.33 2495.06 57.25 o 9 5 2 1894.09 2058.17 78.32 o -10 6 2 97.35 99.13 38.42 o -8 6 2 514.69 494.18 29.44 o -6 6 2 3698.40 3711.78 117.70 o -4 6 2 1659.51 1683.63 53.76 o -2 6 2 426.49 414.32 23.28 o 0 6 2 475.76 398.41 25.15 o 2 6 2 2830.12 2590.60 62.20 o 4 6 2 3113.04 3083.75 62.72 o 6 6 2 730.79 606.60 54.03 o 8 6 2 71.07 10.62 23.70 o -7 7 2 108.98 148.92 56.79 o -5 7 2 174.17 159.09 22.77 o -3 7 2 1035.80 1041.83 40.62 o -1 7 2 2828.92 3013.12 79.98 o 1 7 2 767.37 879.71 37.11 o 3 7 2 103.61 104.34 21.46 o 5 7 2 244.92 225.94 26.97 o -4 8 2 687.90 700.89 56.78 o -2 8 2 112.70 89.38 37.24 o 0 8 2 111.45 108.00 55.86 o 2 8 2 963.97 973.77 64.71 o -16 0 3 599.92 555.09 74.51 o -14 0 3 0.25 -9.31 40.96 o -12 0 3 0.26 0.00 14.89 o -10 0 3 1896.88 1957.36 54.11 o -8 0 3 2449.79 2482.89 37.36 o -6 0 3 259.31 234.70 11.18 o -4 0 3 713.07 688.11 14.92 o -2 0 3 5.35 9.31 5.59 o 0 0 3 10524.46 9604.58 110.64 o 2 0 3 5102.39 4614.58 62.03 o 4 0 3 499.55 534.74 18.63 o 6 0 3 123.54 121.04 14.90 o 8 0 3 3205.15 3108.33 85.93 o 10 0 3 2056.73 2113.38 93.26 o 12 0 3 342.85 243.97 50.28 o -15 1 3 609.51 542.13 41.48 o -13 1 3 2350.47 2430.24 61.09 o -11 1 3 870.54 886.18 42.86 o -9 1 3 98.82 124.00 7.90 o -7 1 3 197.56 226.60 7.15 o -5 1 3 12067.36 11982.75 102.82 o -3 1 3 4939.13 4327.69 40.45 o -1 1 3 6492.03 6907.90 51.33 o 1 1 3 967.43 983.16 20.52 o 3 1 3 4410.87 4335.05 60.94 o 5 1 3 6630.61 6602.84 83.66 o 7 1 3 2276.02 2298.27 38.00 o 9 1 3 0.27 -12.05 12.05 o 11 1 3 129.11 121.23 31.52 o -14 2 3 73.27 76.78 27.55 o -12 2 3 218.16 207.05 47.49 o -10 2 3 3987.47 3984.65 68.01 o -8 2 3 6577.94 6485.54 66.56 o -6 2 3 3667.45 3742.77 35.53 o -4 2 3 770.14 881.40 11.65 o -2 2 3 2570.26 2591.45 22.49 o 0 2 3 14442.76 14446.74 106.71 o 2 2 3 6010.47 5889.76 73.30 o 4 2 3 557.61 545.03 17.70 o 6 2 3 76.01 67.57 7.89 o 8 2 3 2440.55 2530.84 48.43 o 10 2 3 1598.75 1638.41 49.43 o 12 2 3 244.15 234.17 33.93 o -15 3 3 421.68 430.44 41.47 o -13 3 3 1758.24 1692.72 55.10 o -11 3 3 716.84 744.97 29.54 o -9 3 3 89.89 88.93 8.94 o -7 3 3 205.13 207.70 8.48 o -5 3 3 7309.30 7277.98 61.84 o -3 3 3 3412.78 3394.31 31.68 o -1 3 3 2198.60 2299.75 21.14 o 1 3 3 625.51 579.58 10.54 o 3 3 3 2125.85 2133.00 25.08 o 5 3 3 3686.45 3728.60 45.26 o 7 3 3 1277.95 1221.76 31.32 o 9 3 3 4.40 10.47 15.63 o 11 3 3 81.78 70.18 27.06 o -14 4 3 9.36 15.50 31.75 o -12 4 3 19.80 10.43 19.62 o -10 4 3 1392.57 1497.80 40.61 o -8 4 3 2313.73 2225.59 50.39 o -6 4 3 605.58 609.83 13.79 o -4 4 3 4.74 8.38 5.27 o -2 4 3 469.90 521.08 13.97 o 0 4 3 5539.93 5839.94 59.66 o 2 4 3 2725.31 2908.96 34.26 o 4 4 3 335.40 316.97 14.31 o 6 4 3 1.54 8.07 11.63 o 8 4 3 1947.41 2000.57 47.05 o 10 4 3 1452.09 1329.97 49.41 o -11 5 3 609.27 586.31 41.10 o -9 5 3 98.41 74.30 20.38 o -7 5 3 228.03 232.15 13.78 o -5 5 3 4066.32 4126.50 58.80 o -3 5 3 2820.45 2888.99 37.62 o -1 5 3 1483.53 1572.33 46.62 o 1 5 3 8.00 7.86 5.82 o 3 5 3 2238.52 2429.04 43.48 o 5 5 3 3207.66 3663.80 60.36 o 7 5 3 1306.60 1403.18 41.62 o 9 5 3 35.92 38.83 26.81 o -10 6 3 1178.43 1134.32 86.66 o -8 6 3 2052.91 2107.10 92.33 o -6 6 3 813.06 756.99 61.49 o -4 6 3 122.68 104.15 20.12 o -2 6 3 782.10 700.04 40.06 o 0 6 3 3451.55 3339.19 79.84 o 2 6 3 1700.44 1617.11 48.31 o 4 6 3 221.02 216.01 27.28 o 6 6 3 12.40 19.99 48.41 o -7 7 3 147.83 158.28 33.40 o -5 7 3 1803.58 1776.57 68.89 o -3 7 3 1314.49 1334.16 49.31 o -1 7 3 422.15 488.73 41.34 o 1 7 3 0.28 0.45 26.77 o 3 7 3 719.70 604.91 57.75 o 5 7 3 1151.69 1060.04 55.82 o -4 8 3 33.58 78.02 43.91 o -2 8 3 311.73 490.81 50.75 o 0 8 3 1404.95 1697.63 132.34 o -16 0 4 16.26 91.23 50.27 o -14 0 4 204.13 217.87 42.83 o -12 0 4 2564.99 2684.12 110.13 o -10 0 4 3282.98 3404.98 52.33 o -8 0 4 796.97 786.54 26.09 o -6 0 4 653.84 652.33 18.64 o -4 0 4 7940.33 7754.75 94.45 o -2 0 4 25588.77 25528.14 269.42 o 0 0 4 9782.54 10095.76 128.80 o 2 0 4 13.99 18.62 7.45 o 4 0 4 3728.70 3748.88 78.57 o 6 0 4 5306.15 5035.39 114.23 o 8 0 4 3340.75 3317.14 98.99 o 10 0 4 34.58 68.89 50.27 o -15 1 4 1753.31 1845.78 64.46 o -13 1 4 180.05 202.99 23.70 o -11 1 4 505.04 457.52 19.99 o -9 1 4 1443.36 1440.93 27.04 o -7 1 4 11773.92 11721.04 103.42 o -5 1 4 8683.48 8388.84 80.10 o -3 1 4 827.28 835.63 14.92 o -1 1 4 945.05 975.52 11.87 o 1 1 4 11194.25 10910.55 91.08 o 3 1 4 11435.56 11142.82 149.36 o 5 1 4 656.58 682.53 19.63 o 7 1 4 47.10 66.65 12.97 o 9 1 4 1248.59 1334.25 42.82 o 11 1 4 1368.44 1375.41 81.08 o -14 2 4 514.61 462.14 63.33 o -12 2 4 3316.23 3267.76 72.58 o -10 2 4 3842.79 3896.56 52.21 o -8 2 4 932.93 929.86 16.12 o -6 2 4 428.15 436.09 9.30 o -4 2 4 4532.51 4503.63 79.69 o -2 2 4 13377.45 13370.61 105.84 o 0 2 4 3687.22 3761.71 35.75 o 2 2 4 223.52 205.64 7.45 o 4 2 4 1527.97 1589.10 26.28 o 6 2 4 3235.62 3372.27 51.83 o 8 2 4 2289.72 2467.68 49.65 o 10 2 4 7.92 24.97 27.55 o -15 3 4 1414.27 1475.79 63.91 o -13 3 4 163.08 187.64 38.17 o -11 3 4 307.08 274.12 18.30 o -9 3 4 973.82 990.25 21.43 o -7 3 4 6840.32 6946.03 81.56 o -5 3 4 4049.53 4218.41 81.42 o -3 3 4 157.38 184.36 6.58 o -1 3 4 320.06 327.94 8.38 o 1 3 4 5779.76 5658.23 64.71 o 3 3 4 6545.75 6360.47 69.63 o 5 3 4 467.73 434.97 26.08 o 7 3 4 42.08 57.40 13.78 o 9 3 4 981.97 1049.86 41.11 o -14 4 4 152.29 229.11 62.38 o -12 4 4 1638.24 1647.85 58.66 o -10 4 4 1831.50 1874.70 46.16 o -8 4 4 350.64 348.68 21.42 o -6 4 4 266.09 318.18 22.35 o -4 4 4 3399.42 3539.82 102.81 o -2 4 4 8488.01 8753.60 88.39 o 0 4 4 3243.67 3186.37 39.38 o 2 4 4 60.19 52.13 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