#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:52:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180807 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013841.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_2013841_Fobs loop_ _publ_author_name 'Kolitsch, Uwe' _publ_section_title ; (NH~4~)~4~Cd(HSe^IV^O~3~)~2~(Se^VI^O~4~)~2~: a new structure type with kr\"ohnkite-like chains ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i3 _journal_page_last i6 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.050 _cell_angle_beta 105.020 _cell_angle_gamma 112.610 _cell_length_a 5.7910 _cell_length_b 7.4110 _cell_length_c 10.7360 _exptl_crystal_F_000 342.00 _reflns_d_resolution_high 0.7110 _cod_data_source_file sk1663Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cdgarb in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.12 _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' 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 1931.92 1779.55 48.02 o 2 0 0 11.94 7.86 2.34 o 3 0 0 2137.21 1964.81 49.66 o 4 0 0 1112.30 1150.39 33.95 o 5 0 0 2.84 10.52 16.87 o 6 0 0 67.91 44.91 17.86 o 7 0 0 707.23 740.14 61.65 o -7 1 0 840.01 846.03 90.79 o -6 1 0 218.07 259.87 31.27 o -5 1 0 1224.72 1252.95 59.34 o -4 1 0 3119.76 3037.82 77.05 o -3 1 0 11.28 15.95 5.39 o -2 1 0 747.68 793.59 29.03 o -1 1 0 3220.38 2815.57 74.17 o 0 1 0 3903.29 3269.49 114.36 o 1 1 0 6476.85 6357.89 124.63 o 2 1 0 16988.01 16979.34 299.92 o 3 1 0 5.25 5.61 4.91 o 4 1 0 0.72 4.21 3.51 o 5 1 0 585.48 672.31 76.29 o 6 1 0 404.84 495.63 47.19 o -7 2 0 181.29 158.11 27.97 o -6 2 0 5.62 -1.12 4.08 o -5 2 0 2454.41 2330.77 69.29 o -4 2 0 437.40 488.94 16.91 o -3 2 0 1181.73 1331.19 38.56 o -2 2 0 7094.33 6359.77 155.54 o -1 2 0 1371.53 1221.91 26.49 o 0 2 0 2246.46 1929.08 52.18 o 1 2 0 460.78 424.18 17.63 o 2 2 0 9688.87 9686.57 221.76 o 3 2 0 1196.44 1199.09 35.97 o 4 2 0 2472.39 2571.70 124.98 o 5 2 0 343.84 373.68 34.27 o 6 2 0 24.89 13.92 44.20 o -7 3 0 1218.56 1405.27 88.45 o -6 3 0 26.13 5.26 6.66 o -5 3 0 59.23 81.71 31.58 o -4 3 0 274.30 291.78 12.92 o -3 3 0 6963.14 7810.48 173.32 o -2 3 0 273.67 357.17 23.92 o -1 3 0 1166.64 1187.61 22.85 o 0 3 0 5410.55 4974.48 250.39 o 1 3 0 238.35 231.28 7.95 o 2 3 0 2077.56 2137.86 54.32 o 3 3 0 8.95 14.31 7.01 o 4 3 0 1390.84 1416.87 62.68 o 5 3 0 236.69 240.95 31.99 o 6 3 0 451.31 363.98 48.19 o -7 4 0 884.01 984.11 77.44 o -6 4 0 497.83 567.86 26.79 o -5 4 0 4447.06 4456.08 121.97 o -4 4 0 244.75 313.78 13.39 o -3 4 0 301.93 318.59 10.80 o -2 4 0 654.77 647.67 15.43 o -1 4 0 6266.39 7066.09 111.72 o 0 4 0 382.70 353.59 14.78 o 1 4 0 928.43 910.49 20.01 o 2 4 0 5238.39 5621.66 151.44 o 3 4 0 81.09 72.50 13.33 o 4 4 0 347.82 334.24 36.76 o 5 4 0 91.23 9.09 41.41 o -7 5 0 18.40 7.66 17.34 o -6 5 0 76.29 78.19 23.16 o -5 5 0 2899.23 3054.14 106.63 o -4 5 0 1736.51 1686.35 45.26 o -3 5 0 2265.58 2261.39 51.92 o -2 5 0 2550.31 2370.68 41.85 o -1 5 0 29.97 34.21 4.21 o 0 5 0 99.90 103.29 11.23 o 1 5 0 2454.48 2462.70 53.26 o 2 5 0 999.07 1050.24 30.39 o 3 5 0 618.04 522.68 28.84 o 4 5 0 1746.06 1762.09 113.06 o -7 6 0 842.20 854.14 51.62 o -6 6 0 24.52 19.39 9.75 o -5 6 0 350.36 386.95 42.86 o -4 6 0 34.39 40.10 5.61 o -3 6 0 6196.82 6425.81 186.27 o -2 6 0 664.41 659.00 23.94 o -1 6 0 33.07 66.18 9.12 o 0 6 0 3173.60 3316.24 72.01 o 1 6 0 5.05 7.02 6.74 o 2 6 0 8.09 23.26 15.43 o 3 6 0 217.17 193.36 30.19 o 4 6 0 626.84 558.14 52.53 o -7 7 0 432.11 402.06 26.63 o -6 7 0 326.37 300.25 21.09 o -5 7 0 1138.51 1084.89 42.44 o -4 7 0 145.27 136.90 10.92 o -3 7 0 663.82 683.17 24.37 o -2 7 0 296.00 324.76 15.80 o -1 7 0 2878.60 3242.51 71.43 o 0 7 0 3.65 2.10 6.95 o 1 7 0 1.50 -0.44 9.08 o 2 7 0 1055.15 1159.42 59.52 o 3 7 0 1.18 37.88 35.08 o -7 8 0 2.16 21.33 21.01 o -6 8 0 141.30 130.84 35.80 o -5 8 0 1229.93 1293.01 56.40 o -4 8 0 709.10 707.43 63.33 o -3 8 0 1366.02 1344.57 48.95 o -2 8 0 326.16 309.72 23.89 o -1 8 0 460.38 507.27 24.22 o 0 8 0 26.37 19.85 12.27 o 1 8 0 675.36 702.69 41.44 o 2 8 0 65.77 38.31 23.86 o -6 9 0 209.51 170.37 28.79 o -5 9 0 11.14 21.68 14.16 o -4 9 0 2.93 2.10 11.42 o -3 9 0 2016.49 2190.37 119.21 o -2 9 0 528.95 543.77 33.29 o -1 9 0 547.46 580.43 39.53 o 0 9 0 94.35 97.58 21.05 o -5 10 0 408.06 397.84 36.91 o -4 10 0 128.59 126.79 20.78 o -3 10 0 21.67 -0.58 17.13 o -2 10 0 34.67 46.11 17.17 o -1 10 0 1399.94 1486.31 157.94 o 1 -10 1 253.00 289.31 51.96 o 2 -10 1 39.98 0.00 37.89 o 3 -10 1 282.96 347.67 41.16 o 4 -10 1 449.04 369.87 32.24 o -1 -9 1 1332.67 1336.52 80.36 o 0 -9 1 160.34 120.23 28.78 o 1 -9 1 107.07 107.05 18.88 o 2 -9 1 524.65 550.57 36.94 o 3 -9 1 397.84 382.76 27.28 o 4 -9 1 1.93 0.58 11.42 o 5 -9 1 50.32 29.22 14.78 o 6 -9 1 881.77 903.94 58.07 o -2 -8 1 241.96 250.54 26.62 o -1 -8 1 398.54 447.35 31.62 o 0 -8 1 617.81 631.98 35.58 o 1 -8 1 3075.13 3202.89 102.95 o 2 -8 1 2.26 -4.91 8.93 o 3 -8 1 0.98 -0.70 13.33 o 4 -8 1 290.83 263.45 18.36 o 5 -8 1 359.02 363.31 23.88 o 6 -8 1 65.11 45.73 25.96 o -3 -7 1 620.17 613.20 50.19 o -2 -7 1 142.51 131.87 17.55 o -1 -7 1 712.12 741.35 27.03 o 0 -7 1 259.54 268.04 14.75 o 1 -7 1 1248.68 1360.10 37.65 o 2 -7 1 1201.74 1143.38 31.33 o 3 -7 1 2857.40 2824.54 104.85 o 4 -7 1 604.91 668.14 28.84 o 5 -7 1 44.65 38.42 14.03 o 6 -7 1 434.73 417.59 24.73 o 7 -7 1 210.14 197.00 28.57 o -4 -6 1 650.71 579.76 77.36 o -3 -6 1 3.35 -3.27 12.72 o -2 -6 1 11.52 9.82 7.94 o -1 -6 1 3633.54 3843.87 90.19 o 0 -6 1 90.98 84.61 11.23 o 1 -6 1 971.92 962.09 21.34 o 2 -6 1 214.31 253.64 14.05 o 3 -6 1 3583.68 3383.38 77.73 o 4 -6 1 814.13 742.66 22.15 o 5 -6 1 747.90 755.58 65.47 o 6 -6 1 593.15 631.20 30.66 o 7 -6 1 70.15 47.25 17.13 o -4 -5 1 61.28 25.02 40.00 o -3 -5 1 142.19 109.93 14.04 o -2 -5 1 1154.94 1132.97 75.49 o -1 -5 1 354.93 341.24 12.16 o 0 -5 1 709.76 776.95 19.40 o 1 -5 1 7451.86 8196.57 143.37 o 2 -5 1 52.80 62.04 11.93 o 3 -5 1 248.59 246.14 10.54 o 4 -5 1 324.32 324.77 33.73 o 5 -5 1 1813.64 1878.08 51.43 o 6 -5 1 129.03 133.32 14.74 o 7 -5 1 158.60 170.80 23.76 o -5 -4 1 394.63 407.26 37.48 o -4 -4 1 884.39 906.73 46.52 o -3 -4 1 1106.76 1005.97 32.41 o -2 -4 1 0.98 5.61 7.02 o -1 -4 1 4.14 6.24 5.61 o 0 -4 1 2851.86 2912.48 56.32 o 1 -4 1 5387.17 5197.49 97.25 o 2 -4 1 2691.46 2387.98 43.96 o 3 -4 1 7770.69 7530.14 154.98 o 4 -4 1 125.36 111.36 7.01 o 5 -4 1 386.08 376.41 15.91 o 6 -4 1 126.04 106.50 26.67 o 7 -4 1 367.16 434.34 42.69 o -6 -3 1 153.39 151.17 39.56 o -5 -3 1 12.43 3.45 19.18 o -4 -3 1 2335.15 2321.56 122.81 o -3 -3 1 244.94 237.85 12.46 o -2 -3 1 880.27 952.15 24.78 o -1 -3 1 10310.68 9844.49 166.87 o 0 -3 1 16.29 21.05 6.32 o 2 -3 1 1831.99 1701.45 33.50 o 3 -3 1 4333.40 3867.60 77.46 o 4 -3 1 1922.34 1884.50 58.90 o 5 -3 1 2228.34 2209.99 69.48 o 6 -3 1 228.56 244.81 17.56 o 7 -3 1 22.98 16.14 32.98 o -6 -2 1 1084.76 1159.66 95.10 o -5 -2 1 71.26 80.63 19.18 o -4 -2 1 512.29 531.76 28.23 o -3 -2 1 239.80 228.89 8.40 o -2 -2 1 9610.38 9487.80 706.73 o 0 -2 1 1145.47 1209.94 24.96 o 1 -2 1 19235.04 20506.02 373.91 o 2 -2 1 192.00 203.27 8.44 o 3 -2 1 642.65 604.04 21.15 o 4 -2 1 5.75 12.20 11.23 o 5 -2 1 3414.69 3431.09 103.20 o 6 -2 1 171.96 177.94 21.47 o 7 -2 1 422.88 475.73 48.42 o -7 -1 1 33.59 39.70 30.71 o -6 -1 1 1380.43 1421.18 105.22 o -5 -1 1 667.34 699.71 64.74 o -4 -1 1 2128.90 2097.06 56.07 o -3 -1 1 705.31 723.45 16.25 o -2 -1 1 1004.97 1047.46 25.53 o -1 -1 1 40.20 32.29 2.98 o 0 -1 1 12502.26 14822.39 277.42 o 1 -1 1 2964.38 2834.84 76.21 o 2 -1 1 97.04 82.87 4.21 o 3 -1 1 8834.21 7986.71 198.57 o 4 -1 1 72.33 77.80 5.02 o 5 -1 1 83.28 92.59 15.88 o 6 -1 1 8.28 14.54 20.77 o 7 -1 1 1088.14 1170.31 87.39 o -7 0 1 146.95 160.86 81.43 o -6 0 1 14.17 27.17 9.15 o -5 0 1 7.08 8.57 2.78 o -4 0 1 11297.79 11235.31 285.74 o -3 0 1 2842.29 2602.78 57.14 o -2 0 1 3974.06 3697.95 79.12 o -1 0 1 4468.51 4348.13 94.69 o 1 0 1 314.61 286.11 8.09 o 2 0 1 197.38 173.13 7.41 o 3 0 1 4384.17 4869.85 115.96 o 4 0 1 731.90 674.16 38.04 o 5 0 1 2354.07 2454.34 142.32 o 6 0 1 33.24 40.27 31.57 o 7 0 1 42.66 12.66 42.53 o -7 1 1 3.21 24.39 46.30 o -6 1 1 618.63 658.22 39.21 o -5 1 1 429.61 432.82 55.55 o -4 1 1 195.63 197.24 8.06 o -3 1 1 713.72 690.67 22.31 o -2 1 1 24949.78 26749.60 616.45 o -1 1 1 1392.90 1480.65 104.10 o 0 1 1 1680.97 1303.05 34.87 o 1 1 1 2073.16 1978.32 52.50 o 2 1 1 1782.83 1575.03 40.59 o 3 1 1 72.00 153.94 17.78 o 4 1 1 530.58 503.85 25.87 o 5 1 1 2190.78 2397.64 115.43 o 6 1 1 434.89 422.45 51.12 o -7 2 1 580.84 625.21 46.41 o -6 2 1 617.63 652.08 26.01 o -5 2 1 470.55 493.48 57.67 o -4 2 1 3526.07 3305.78 77.61 o -3 2 1 1246.68 1486.88 34.92 o -2 2 1 3653.36 3978.61 104.89 o -1 2 1 3396.50 3447.04 74.06 o 0 2 1 28939.12 23380.66 692.66 o 1 2 1 1013.16 985.13 28.34 o 2 2 1 24.79 33.21 5.02 o 3 2 1 1322.20 1476.88 100.17 o 4 2 1 116.15 118.92 18.35 o 5 2 1 95.31 85.50 28.27 o 6 2 1 18.20 41.34 28.96 o -7 3 1 930.48 1069.42 96.78 o -6 3 1 68.47 69.17 27.37 o -5 3 1 980.59 949.85 33.73 o -4 3 1 3854.44 3754.44 97.80 o -3 3 1 599.26 624.86 17.86 o -2 3 1 3193.66 2989.83 69.54 o -1 3 1 69.57 95.76 5.39 o 0 3 1 3884.69 3588.59 98.92 o 1 3 1 2164.48 1926.99 77.03 o 2 3 1 7269.21 7159.63 178.09 o 3 3 1 218.88 220.69 13.18 o 4 3 1 171.18 192.02 25.59 o 5 3 1 752.99 647.39 56.69 o -7 4 1 3.24 -16.35 16.35 o -6 4 1 213.05 251.13 41.43 o -5 4 1 1917.34 2251.84 70.58 o -4 4 1 88.72 70.68 7.40 o -3 4 1 54.10 55.93 5.39 o -2 4 1 12421.85 12574.97 234.41 o -1 4 1 501.16 427.10 11.83 o 0 4 1 1202.98 1130.98 23.56 o 1 4 1 508.69 482.14 17.23 o 2 4 1 2330.30 2334.14 62.79 o 3 4 1 171.15 150.11 12.15 o 4 4 1 806.97 718.84 60.33 o 5 4 1 276.77 148.53 47.55 o -7 5 1 1027.76 1103.63 54.62 o -6 5 1 305.95 295.22 21.78 o -5 5 1 20.24 30.48 8.29 o -4 5 1 117.79 115.68 8.77 o -3 5 1 4174.44 4061.22 106.48 o -2 5 1 1113.31 1120.36 32.51 o -1 5 1 562.79 601.74 14.84 o 0 5 1 7131.85 7417.18 138.05 o 1 5 1 664.61 651.39 17.40 o 2 5 1 448.87 390.03 17.38 o 3 5 1 191.53 184.44 21.86 o 4 5 1 509.40 421.56 44.67 o -7 6 1 983.14 1070.26 55.30 o -6 6 1 336.06 334.43 56.91 o -5 6 1 966.19 982.80 64.83 o -4 6 1 1663.47 1528.27 43.99 o -3 6 1 88.99 92.86 6.40 o -2 6 1 6.57 4.08 5.39 o -1 6 1 1466.48 1688.73 36.88 o 0 6 1 1726.06 1729.20 85.64 o 1 6 1 655.72 697.74 23.64 o 2 6 1 1996.45 2228.29 101.00 o 3 6 1 3.00 6.55 17.57 o -7 7 1 107.63 112.88 16.44 o -6 7 1 1.03 -10.83 10.83 o -5 7 1 1983.90 2016.09 59.16 o -4 7 1 186.42 164.77 10.39 o -3 7 1 349.74 351.94 19.21 o -2 7 1 1752.50 1682.46 74.29 o -1 7 1 21.01 27.68 7.39 o 0 7 1 474.93 571.92 20.60 o 1 7 1 216.91 223.60 16.33 o 2 7 1 821.75 878.66 45.57 o 3 7 1 337.40 339.98 37.40 o -7 8 1 838.88 928.95 66.25 o -6 8 1 53.20 43.61 12.27 o -5 8 1 116.47 96.01 14.04 o -4 8 1 24.76 34.33 12.45 o -3 8 1 1954.98 1949.43 94.05 o -2 8 1 14.42 4.98 13.33 o -1 8 1 4.02 3.77 7.75 o 0 8 1 1177.77 1240.90 53.68 o 1 8 1 10.98 5.34 12.67 o 2 8 1 114.72 88.56 24.20 o -6 9 1 421.36 415.19 38.70 o -5 9 1 711.80 802.70 79.49 o -4 9 1 89.97 91.76 18.05 o -3 9 1 139.81 143.82 21.54 o -2 9 1 11.01 16.80 19.47 o -1 9 1 641.16 603.71 73.85 o 0 9 1 36.61 69.38 22.02 o -5 10 1 1228.92 1215.09 82.30 o -4 10 1 336.15 300.86 37.93 o -3 10 1 280.81 265.44 30.20 o -2 10 1 282.56 265.74 26.97 o 1 -10 2 207.30 297.69 61.78 o 2 -10 2 1021.59 975.99 123.94 o 3 -10 2 21.82 46.31 35.08 o 4 -10 2 69.85 43.51 37.89 o -1 -9 2 152.68 178.30 33.69 o 0 -9 2 8.62 35.08 26.66 o 1 -9 2 404.83 384.39 31.96 o 2 -9 2 1088.75 1076.02 70.29 o 3 -9 2 785.56 798.68 44.94 o 4 -9 2 802.43 775.28 51.69 o 5 -9 2 149.20 182.05 23.16 o -2 -8 2 67.62 77.19 29.47 o -1 -8 2 62.02 64.72 14.01 o 0 -8 2 229.26 209.98 18.93 o 1 -8 2 554.29 618.85 23.87 o 2 -8 2 51.12 45.35 11.93 o 3 -8 2 5.10 3.51 7.75 o 4 -8 2 1944.28 1860.76 85.64 o 5 -8 2 386.47 387.66 24.90 o 6 -8 2 656.70 644.15 40.97 o -3 -7 2 239.04 226.81 25.82 o -2 -7 2 150.01 153.96 17.54 o -1 -7 2 2730.26 2965.40 88.26 o 0 -7 2 2.18 4.96 6.39 o 1 -7 2 2.74 12.20 6.39 o 2 -7 2 1346.89 1407.42 43.36 o 3 -7 2 485.72 488.54 16.38 o 4 -7 2 230.30 223.04 11.39 o 5 -7 2 23.22 20.73 12.63 o 6 -7 2 1211.02 1261.69 54.65 o 7 -7 2 116.66 130.83 32.29 o -4 -6 2 166.07 205.81 36.78 o -3 -6 2 659.04 621.84 36.77 o -2 -6 2 358.29 355.81 16.19 o -1 -6 2 1392.15 1454.65 37.44 o 0 -6 2 1342.19 1479.13 34.20 o 1 -6 2 3821.09 4166.31 85.06 o 2 -6 2 223.31 227.66 10.54 o 3 -6 2 153.90 157.48 18.26 o 4 -6 2 1817.83 1759.88 62.56 o 5 -6 2 32.03 49.81 10.16 o 6 -6 2 285.88 290.94 18.72 o 7 -6 2 6.88 29.95 24.40 o -5 -5 2 10.51 -14.03 37.18 o -4 -5 2 8.47 18.29 14.36 o -3 -5 2 2649.64 2651.93 85.45 o -2 -5 2 718.80 663.47 22.84 o -1 -5 2 527.08 585.53 16.40 o 0 -5 2 2098.59 2354.22 44.08 o 1 -5 2 2991.79 3078.94 59.42 o 2 -5 2 2150.15 2052.65 43.37 o 3 -5 2 3199.93 2981.64 67.21 o 4 -5 2 2228.36 2260.47 68.13 o 5 -5 2 273.39 279.96 28.10 o 6 -5 2 766.97 718.44 36.01 o 7 -5 2 91.37 124.02 21.81 o -5 -4 2 48.27 44.03 18.05 o -4 -4 2 1085.74 1039.23 54.58 o -3 -4 2 551.76 490.75 19.90 o -2 -4 2 1570.48 1472.35 35.39 o -1 -4 2 11110.65 11479.80 195.16 o 0 -4 2 83.30 86.25 10.53 o 1 -4 2 898.18 909.79 18.46 o 2 -4 2 505.82 518.69 13.01 o 3 -4 2 2835.32 2565.25 49.04 o 4 -4 2 331.69 325.20 13.78 o 5 -4 2 142.05 130.06 16.15 o 6 -4 2 1827.67 1901.22 90.78 o 7 -4 2 237.91 211.64 32.77 o -6 -3 2 280.15 293.01 66.72 o -5 -3 2 718.43 714.96 42.61 o -4 -3 2 7.12 17.54 9.92 o -3 -3 2 247.42 243.71 9.79 o -2 -3 2 1705.92 1867.96 36.08 o -1 -3 2 2737.04 2931.17 60.18 o 0 -3 2 4457.94 4578.67 112.56 o 1 -3 2 7695.59 7755.08 122.35 o 2 -3 2 601.05 596.23 12.20 o 3 -3 2 579.84 500.60 30.29 o 4 -3 2 155.56 140.87 11.24 o 5 -3 2 1862.22 1880.62 56.63 o 6 -3 2 8.25 -0.78 13.37 o 7 -3 2 3.37 42.46 45.60 o 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