#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013842.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_2013842_Fobs loop_ _publ_author_name 'Kolitsch, Uwe' _publ_section_title ; RbCr^III^(C~2~O~4~)~2~·2H~2~O, Cs~2~Mg(C~2~O~4~)~2~·4H~2~O and Rb~2~Cu^II^(C~2~O~4~)~2~·2H~2~O: three new complex oxalate hydrates ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m129 _journal_page_last m133 _journal_volume 60 _journal_year 2004 _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 92.460 _cell_angle_gamma 90.000 _cell_length_a 6.6390 _cell_length_b 7.3130 _cell_length_c 10.0780 _exptl_crystal_F_000 338.00 _reflns_d_resolution_high 0.7096 _[local]_cod_data_source_file sk1664Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rbcrox in C2/m (ex-crox)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.62 _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 5441.21 5043.70 74.60 o 4 0 0 2598.30 2234.33 34.02 o 6 0 0 1353.82 1282.46 28.37 o 8 0 0 271.55 265.70 8.51 o 1 1 0 551.50 510.77 5.48 o 3 1 0 330.68 381.01 4.17 o 5 1 0 479.23 482.41 6.60 o 7 1 0 17.02 14.60 2.32 o 9 1 0 2.73 1.00 3.01 o 0 2 0 4618.49 4078.41 62.83 o 2 2 0 4742.26 4327.70 42.85 o 4 2 0 4251.07 4119.40 40.08 o 6 2 0 1336.83 1314.08 62.55 o 8 2 0 817.35 812.04 16.34 o 1 3 0 5989.88 6013.53 57.42 o 3 3 0 224.71 207.93 4.88 o 5 3 0 160.23 146.28 2.45 o 7 3 0 112.19 111.97 3.52 o 0 4 0 4551.72 4265.25 58.70 o 2 4 0 2264.88 2111.56 21.51 o 4 4 0 4216.52 4185.24 45.27 o 6 4 0 1059.93 1026.59 30.78 o 8 4 0 199.93 186.21 10.52 o 1 5 0 21.91 20.79 0.70 o 3 5 0 13.29 17.19 0.80 o 5 5 0 5.07 5.61 0.93 o 7 5 0 43.79 41.71 3.04 o 0 6 0 6333.60 6385.78 225.93 o 2 6 0 2067.70 1903.89 38.45 o 4 6 0 1965.96 1878.26 52.90 o 6 6 0 402.93 378.84 8.69 o 1 7 0 96.72 76.46 5.10 o 3 7 0 26.27 24.37 2.09 o 5 7 0 73.13 73.09 6.34 o 0 8 0 708.29 686.07 16.45 o 2 8 0 622.31 607.07 10.66 o 4 8 0 650.45 619.75 17.44 o 1 9 0 42.51 33.53 1.97 o 3 9 0 17.09 15.92 2.93 o 0 10 0 1419.03 1392.36 61.69 o 2 10 0 269.62 255.47 11.29 o -8 0 1 11.21 14.84 3.09 o -6 0 1 459.42 408.39 9.45 o -4 0 1 15.34 14.53 0.93 o -2 0 1 9369.17 9284.79 131.28 o 2 0 1 8360.90 8450.85 143.70 o 4 0 1 63.06 58.91 1.55 o 6 0 1 123.54 113.36 3.87 o 8 0 1 17.53 18.86 2.01 o -9 1 1 135.63 125.46 5.57 o -7 1 1 1154.13 1118.56 34.68 o -5 1 1 1756.25 1669.96 23.24 o -3 1 1 5670.87 5176.55 53.75 o -1 1 1 6083.39 5708.94 159.70 o 1 1 1 18938.78 18536.07 233.30 o 3 1 1 14994.93 15245.64 167.53 o 5 1 1 895.43 839.87 11.36 o 7 1 1 879.23 828.12 13.34 o 9 1 1 213.87 174.95 8.51 o -8 2 1 4.14 1.17 3.94 o -6 2 1 84.34 84.59 1.91 o -4 2 1 12.54 14.07 0.66 o -2 2 1 1137.57 1128.02 11.63 o 0 2 1 55.73 46.73 0.59 o 2 2 1 5619.63 5807.57 52.43 o 4 2 1 38.04 34.23 0.81 o 6 2 1 22.30 23.20 1.03 o 8 2 1 2.06 3.61 3.09 o -7 3 1 1649.03 1662.10 34.14 o -5 3 1 2586.88 2555.33 32.07 o -3 3 1 5098.46 4846.22 44.78 o -1 3 1 13254.60 13323.17 124.07 o 1 3 1 188.14 148.60 2.63 o 3 3 1 1736.77 1594.58 15.53 o 5 3 1 1659.41 1572.81 38.59 o 7 3 1 972.55 946.59 20.19 o -8 4 1 6.42 6.13 2.40 o -6 4 1 133.63 137.80 3.10 o -4 4 1 39.54 42.68 2.09 o -2 4 1 104.07 117.21 1.52 o 0 4 1 52.59 55.36 0.87 o 2 4 1 1465.69 1541.51 15.16 o 4 4 1 66.45 57.91 1.86 o 6 4 1 46.84 49.42 1.85 o 8 4 1 1.17 -0.93 2.51 o -7 5 1 218.13 210.16 6.05 o -5 5 1 257.48 252.36 4.64 o -3 5 1 4133.51 4006.74 46.30 o -1 5 1 3290.41 3231.75 31.03 o 1 5 1 4973.44 4858.71 54.67 o 3 5 1 4222.75 4130.88 46.34 o 5 5 1 944.27 882.86 14.68 o 7 5 1 912.80 948.79 21.48 o -6 6 1 318.36 310.31 8.28 o -4 6 1 20.03 20.25 1.29 o -2 6 1 148.66 164.82 5.88 o 0 6 1 52.26 48.67 2.16 o 2 6 1 22.05 23.68 1.93 o 4 6 1 14.18 17.53 1.52 o 6 6 1 20.47 14.95 3.17 o -5 7 1 521.26 517.68 25.02 o -3 7 1 1090.52 1008.34 17.75 o -1 7 1 2389.03 2261.91 31.35 o 1 7 1 1139.57 1167.93 15.10 o 3 7 1 1542.66 1511.43 26.11 o 5 7 1 532.95 538.70 10.89 o -4 8 1 20.51 22.43 2.84 o -2 8 1 114.07 115.00 3.17 o 0 8 1 6.11 3.72 1.43 o 2 8 1 362.83 333.96 10.06 o 4 8 1 6.30 11.43 4.17 o -3 9 1 603.80 607.57 16.43 o -1 9 1 499.50 522.16 9.99 o 1 9 1 484.86 504.68 8.41 o 3 9 1 592.44 576.47 16.43 o -2 10 1 92.85 88.60 7.65 o 0 10 1 8.44 13.14 4.11 o 2 10 1 58.10 51.79 4.48 o -8 0 2 546.71 528.09 14.57 o -6 0 2 855.85 834.32 17.40 o -4 0 2 2327.41 2170.85 30.76 o -2 0 2 5232.29 4960.16 71.49 o 0 0 2 3373.45 3043.65 62.94 o 2 0 2 9405.22 9323.68 133.13 o 4 0 2 13034.40 14150.11 187.65 o 6 0 2 1684.38 1686.64 34.35 o 8 0 2 147.29 148.31 6.03 o -9 1 2 12.06 4.22 2.60 o -7 1 2 5.13 4.02 2.40 o -5 1 2 264.25 242.08 3.56 o -3 1 2 287.32 291.30 3.12 o -1 1 2 544.12 562.64 7.97 o 1 1 2 5557.32 5575.41 68.29 o 3 1 2 1325.24 1380.32 13.96 o 5 1 2 7.00 6.97 0.74 o 7 1 2 6.85 9.59 2.63 o 9 1 2 2.03 3.54 3.02 o -8 2 2 390.83 378.90 8.81 o -6 2 2 1252.07 1232.62 26.08 o -4 2 2 10295.45 10513.78 98.05 o -2 2 2 3263.39 3132.42 29.29 o 0 2 2 15445.54 16310.71 313.16 o 2 2 2 5080.70 4738.60 41.33 o 4 2 2 923.22 924.14 17.28 o 6 2 2 1399.78 1406.96 21.91 o 8 2 2 197.75 188.60 6.05 o -7 3 2 2.93 5.33 1.52 o -5 3 2 91.43 88.97 1.66 o -3 3 2 52.90 48.24 0.81 o -1 3 2 17.06 20.60 1.16 o 1 3 2 22.29 30.88 0.59 o 3 3 2 1268.23 1270.01 12.41 o 5 3 2 855.99 839.19 13.14 o 7 3 2 26.79 23.89 5.33 o -8 4 2 656.74 712.66 22.55 o -6 4 2 858.58 845.47 16.68 o -4 4 2 2433.67 2379.95 28.68 o -2 4 2 3796.96 3772.84 34.67 o 0 4 2 9253.33 9374.44 87.51 o 2 4 2 2749.75 2596.07 24.52 o 4 4 2 995.41 965.76 12.20 o 6 4 2 929.18 939.08 18.17 o 8 4 2 356.84 347.85 12.13 o -7 5 2 101.92 93.86 4.26 o -5 5 2 700.77 660.13 12.11 o -3 5 2 812.77 787.39 12.14 o -1 5 2 81.13 76.15 2.32 o 1 5 2 561.61 570.46 5.66 o 3 5 2 212.40 204.69 3.71 o 5 5 2 29.20 25.05 1.64 o 7 5 2 54.38 48.45 3.00 o -6 6 2 354.54 342.34 9.19 o -4 6 2 446.73 424.15 8.47 o -2 6 2 1107.99 1126.91 23.89 o 0 6 2 3313.31 3206.22 73.69 o 2 6 2 2206.79 2182.01 42.62 o 4 6 2 1861.49 1871.55 31.41 o 6 6 2 849.55 840.07 21.21 o -5 7 2 3.17 1.27 2.35 o -3 7 2 45.06 44.10 2.78 o -1 7 2 47.47 48.81 3.48 o 1 7 2 31.10 30.63 1.36 o 3 7 2 4.75 4.60 1.56 o 5 7 2 23.73 16.13 2.55 o -4 8 2 2157.34 2256.59 60.60 o -2 8 2 779.23 781.01 15.52 o 0 8 2 1424.87 1373.05 25.40 o 2 8 2 695.10 706.50 11.63 o 4 8 2 240.24 242.47 7.00 o -3 9 2 104.42 101.79 9.66 o -1 9 2 3.48 5.99 4.02 o 1 9 2 125.27 123.63 3.61 o 3 9 2 7.23 9.83 2.56 o 0 10 2 333.45 311.74 10.02 o -8 0 3 19.50 13.76 3.09 o -6 0 3 96.25 87.67 2.78 o -4 0 3 94.71 99.91 2.01 o -2 0 3 6330.78 7032.85 98.73 o 0 0 3 72.79 78.15 1.70 o 2 0 3 3855.77 4217.64 56.69 o 4 0 3 35.23 36.33 1.08 o 6 0 3 884.66 855.56 22.68 o 8 0 3 5.41 7.26 2.78 o -9 1 3 399.73 398.35 11.55 o -7 1 3 921.31 933.19 19.03 o -5 1 3 2173.20 2092.17 31.38 o -3 1 3 3205.35 3115.20 31.00 o -1 1 3 13134.38 12512.23 121.17 o 1 1 3 2236.10 2076.03 17.94 o 3 1 3 4257.08 4244.77 40.13 o 5 1 3 2763.41 2842.09 35.19 o 7 1 3 1134.05 1160.73 23.27 o 9 1 3 147.87 130.02 9.17 o -8 2 3 4.78 5.13 2.26 o -6 2 3 403.04 406.39 9.53 o -4 2 3 61.68 60.55 1.16 o -2 2 3 299.96 328.11 3.95 o 0 2 3 352.10 376.03 3.60 o 2 2 3 18.37 18.34 0.62 o 4 2 3 295.00 297.23 7.20 o 6 2 3 41.37 41.68 1.70 o 8 2 3 15.06 17.37 6.49 o -7 3 3 762.62 810.67 14.72 o -5 3 3 1437.12 1443.80 17.02 o -3 3 3 7952.80 8094.40 76.16 o -1 3 3 11979.21 12624.96 150.71 o 1 3 3 4670.94 4481.40 43.79 o 3 3 3 7132.14 7346.65 83.29 o 5 3 3 154.71 144.86 2.73 o 7 3 3 256.68 269.08 7.53 o -8 4 3 1.91 -0.18 3.11 o -6 4 3 5.87 5.35 1.25 o -4 4 3 9.63 11.80 2.55 o -2 4 3 811.88 771.20 7.90 o 0 4 3 27.29 24.64 1.39 o 2 4 3 16.49 15.11 0.70 o 4 4 3 152.90 140.82 2.42 o 6 4 3 28.30 24.52 1.92 o 8 4 3 7.36 13.94 2.78 o -7 5 3 925.71 1007.94 24.44 o -5 5 3 2252.60 2232.21 36.89 o -3 5 3 197.32 198.36 3.81 o -1 5 3 1916.47 1985.70 19.30 o 1 5 3 2916.03 2886.71 30.52 o 3 5 3 2455.78 2506.55 30.04 o 5 5 3 1033.44 1040.44 19.50 o 7 5 3 470.90 480.42 13.43 o -6 6 3 15.14 15.75 2.63 o -4 6 3 20.19 18.01 2.19 o -2 6 3 1555.19 1552.65 21.82 o 0 6 3 108.03 108.01 2.40 o 2 6 3 33.68 35.65 1.31 o 4 6 3 8.58 8.59 1.58 o 6 6 3 77.95 73.27 7.96 o -5 7 3 571.25 625.61 12.99 o -3 7 3 1315.22 1334.18 25.35 o -1 7 3 1695.54 1755.02 35.03 o 1 7 3 858.82 838.98 12.31 o 3 7 3 1721.69 1751.25 30.27 o 5 7 3 319.42 330.85 10.60 o -4 8 3 43.83 41.28 3.87 o -2 8 3 159.14 158.17 4.16 o 0 8 3 5.15 5.87 2.24 o 2 8 3 5.16 4.56 1.93 o 4 8 3 26.51 21.13 2.76 o -3 9 3 1001.43 1091.22 31.59 o -1 9 3 1796.59 1923.26 49.23 o 1 9 3 412.90 400.65 9.59 o 3 9 3 469.46 493.79 13.95 o 0 10 3 17.95 14.66 5.56 o -8 0 4 1693.80 1772.60 71.51 o -6 0 4 1178.62 1099.17 30.66 o -4 0 4 6199.04 6447.28 90.39 o -2 0 4 2908.25 2720.82 35.26 o 0 0 4 2002.38 1625.08 24.61 o 2 0 4 6858.09 7063.13 85.83 o 4 0 4 214.81 193.33 3.41 o 6 0 4 1856.56 1826.13 39.83 o 8 0 4 743.15 767.51 25.90 o -9 1 4 23.64 18.13 3.17 o -7 1 4 23.73 25.51 1.74 o -5 1 4 60.81 68.72 1.41 o -3 1 4 649.33 675.45 7.54 o -1 1 4 88.11 122.50 1.49 o 1 1 4 1110.96 1223.84 10.27 o 3 1 4 203.32 220.98 2.62 o 5 1 4 210.28 197.26 3.28 o 7 1 4 61.18 51.12 1.93 o -8 2 4 443.00 473.20 19.51 o -6 2 4 975.09 1000.90 31.55 o -4 2 4 1941.57 1901.94 32.14 o -2 2 4 6228.56 6306.54 84.22 o 0 2 4 14868.67 16095.63 136.50 o 2 2 4 5013.33 5038.14 62.72 o 4 2 4 2200.99 2237.43 39.40 o 6 2 4 1054.93 1074.32 17.70 o 8 2 4 101.76 103.74 4.04 o -7 3 4 84.87 82.32 3.25 o -5 3 4 79.57 77.54 4.87 o -3 3 4 889.67 943.47 9.63 o -1 3 4 1617.81 1711.28 15.96 o 1 3 4 144.18 143.22 1.42 o 3 3 4 120.34 125.78 2.71 o 5 3 4 6.35 6.85 0.92 o 7 3 4 112.68 120.49 3.83 o -8 4 4 265.02 282.83 10.34 o -6 4 4 567.33 612.93 19.53 o -4 4 4 3637.07 3596.02 52.84 o -2 4 4 2849.36 2904.20 31.25 o 0 4 4 2992.00 3137.44 28.60 o 2 4 4 4349.42 4385.42 40.57 o 4 4 4 1713.57 1669.45 23.27 o 6 4 4 825.69 896.70 15.13 o 8 4 4 47.44 44.96 4.25 o -7 5 4 4.95 2.65 4.87 o -5 5 4 66.61 75.07 6.42 o -3 5 4 28.00 25.59 1.60 o -1 5 4 1426.77 1452.00 14.49 o 1 5 4 1080.87 1082.76 11.83 o 3 5 4 34.95 36.98 2.63 o 5 5 4 19.53 19.30 2.32 o 7 5 4 9.11 5.79 5.10 o -6 6 4 625.08 659.45 16.96 o -4 6 4 2649.64 2783.14 54.73 o -2 6 4 1141.80 1192.99 17.14 o 0 6 4 369.03 374.30 5.27 o 2 6 4 1420.19 1400.96 19.05 o 4 6 4 688.50 700.53 16.05 o 6 6 4 698.90 761.53 18.98 o -5 7 4 3.30 3.49 4.48 o -3 7 4 117.91 114.67 3.56 o -1 7 4 39.76 37.59 1.52 o 1 7 4 214.87 208.88 3.83 o 3 7 4 4.09 3.06 3.32 o 5 7 4 2.05 3.62 2.47 o -4 8 4 308.73 308.12 10.01 o -2 8 4 1089.70 1094.43 23.21 o 0 8 4 2471.69 2617.17 46.82 o 2 8 4 962.10 979.68 19.33 o 4 8 4 378.73 377.54 10.20 o -3 9 4 63.16 68.67 4.12 o -1 9 4 173.51 170.93 11.60 o 1 9 4 43.38 39.34 3.48 o 3 9 4 5.12 7.19 2.48 o -8 0 5 42.09 36.17 3.86 o -6 0 5 171.36 179.90 4.49 o -4 0 5 31.96 30.45 1.24 o -2 0 5 54.91 58.29 1.24 o 0 0 5 2076.58 2150.55 28.93 o 2 0 5 511.20 528.88 6.83 o 4 0 5 341.95 354.60 6.04 o 6 0 5 132.37 138.10 4.64 o 8 0 5 5.83 -2.63 3.40 o -7 1 5 1333.56 1425.38 34.23 o -5 1 5 3444.36 3594.90 83.15 o -3 1 5 2565.88 2604.05 24.84 o -1 1 5 8229.87 8184.68 68.12 o 1 1 5 2816.16 2720.27 23.37 o 3 1 5 3518.89 3689.22 39.64 o 5 1 5 758.10 783.13 11.69 o 7 1 5 254.03 267.05 13.85 o -8 2 5 2.61 -1.32 3.09 o -6 2 5 240.17 239.96 4.74 o -4 2 5 30.91 34.58 2.40 o -2 2 5 1774.62 1947.88 17.61 o 0 2 5 44.73 46.38 0.66 o 2 2 5 618.73 662.02 7.61 o 4 2 5 193.76 192.52 2.63 o 6 2 5 52.42 54.23 1.91 o 8 2 5 7.65 5.94 2.40 o -7 3 5 166.75 186.71 9.82 o -5 3 5 1254.25 1310.01 19.57 o -3 3 5 1407.06 1347.11 13.74 o -1 3 5 3953.90 3933.29 37.47 o 1 3 5 6984.00 7333.07 60.36 o 3 3 5 3579.48 3801.42 38.65 o 5 3 5 1607.34 1629.50 29.48 o 7 3 5 447.46 444.44 11.66 o -8 4 5 9.38 7.80 3.38 o -6 4 5 239.71 248.61 5.44 o -4 4 5 75.23 72.39 3.71 o -2 4 5 11.71 12.17 0.81 o 0 4 5 250.84 253.60 2.71 o 2 4 5 62.72 62.58 1.03 o 4 4 5 37.66 33.73 1.55 o 6 4 5 95.04 84.34 3.06 o -7 5 5 623.57 627.68 19.29 o -5 5 5 1079.26 1124.76 22.62 o -3 5 5 2779.72 2812.21 49.96 o -1 5 5 5579.16 5930.13 69.44 o 1 5 5 95.60 101.38 1.63 o 3 5 5 963.83 961.99 23.78 o 5 5 5 805.85 835.56 14.82 o 7 5 5 255.22 254.96 6.93 o -6 6 5 2.59 1.57 2.57 o -4 6 5 14.68 15.62 2.08 o -2 6 5 94.45 94.80 2.08 o 0 6 5 233.66 234.57 3.57 o 2 6 5 436.46 429.06 5.98 o 4 6 5 117.68 119.08 3.11 o 6 6 5 25.92 23.88 6.72 o -5 7 5 871.66 919.45 23.02 o -3 7 5 744.85 753.33 14.21 o -1 7 5 1447.05 1516.92 25.27 o 1 7 5 1154.09 1218.79 21.66 o 3 7 5 717.07 766.27 15.20 o 5 7 5 393.90 412.03 10.85 o -4 8 5 6.29 5.49 5.64 o -2 8 5 263.59 277.44 6.07 o 0 8 5 5.90 5.39 2.55 o 2 8 5 268.23 269.24 5.82 o 4 8 5 5.73 9.18 2.45 o -3 9 5 122.72 112.23 5.39 o -1 9 5 525.02 535.29 15.34 o 1 9 5 890.91 959.73 22.22 o -8 0 6 110.81 127.87 6.34 o -6 0 6 1678.36 1734.55 33.69 o -4 0 6 6729.27 7340.13 98.54 o -2 0 6 5077.57 5353.50 71.05 o 0 0 6 6424.87 6279.21 79.18 o 2 0 6 2864.44 2926.16 36.38 o 4 0 6 714.66 789.53 15.37 o 6 0 6 641.62 664.47 16.13 o 8 0 6 29.44 29.21 3.86 o -7 1 6 114.91 113.34 6.11 o -5 1 6 138.61 147.33 2.40 o -3 1 6 123.30 131.89 1.58 o -1 1 6 34.42 39.13 0.93 o 1 1 6 335.86 375.15 3.72 o 3 1 6 111.99 109.36 1.93 o 5 1 6 3.75 2.45 1.62 o 7 1 6 62.95 67.85 2.84 o -8 2 6 733.61 791.98 27.45 o -6 2 6 628.18 640.58 15.43 o -4 2 6 1673.52 1818.05 26.17 o -2 2 6 4089.74 4086.83 37.26 o 0 2 6 772.71 701.65 6.76 o 2 2 6 5494.90 5696.54 72.35 o 4 2 6 1931.05 2026.08 27.45 o 6 2 6 854.37 898.60 15.58 o 8 2 6 197.24 197.17 7.71 o -7 3 6 5.35 3.86 2.19 o -5 3 6 443.57 421.76 21.07 o -3 3 6 678.22 660.70 7.87 o -1 3 6 303.02 339.46 3.48 o 1 3 6 591.18 636.08 5.54 o 3 3 6 144.16 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