#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:52:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180807 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013844.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_2013844_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.050 _cell_angle_beta 97.690 _cell_angle_gamma 97.990 _cell_length_a 7.0000 _cell_length_b 8.9490 _cell_length_c 8.9820 _exptl_crystal_F_000 422.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file sk1664IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' rbcuox in P-1, blue xls of Rb2Cu(C2O4)2.2H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.74 _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 0 171.32 164.29 4.96 o 2 0 0 282.40 295.70 5.90 o 3 0 0 1611.76 1648.05 29.23 o 4 0 0 2238.70 2179.71 38.44 o 5 0 0 499.67 522.85 9.49 o 6 0 0 428.96 445.94 10.04 o 7 0 0 57.09 55.83 8.25 o 8 0 0 2464.80 2624.90 76.00 o 9 0 0 60.59 69.47 8.94 o -9 1 0 240.61 212.99 24.42 o -8 1 0 214.60 179.93 10.34 o -7 1 0 27.54 27.04 2.31 o -6 1 0 1798.11 1824.29 37.72 o -5 1 0 205.54 201.55 4.35 o -4 1 0 2066.05 2115.84 33.30 o -3 1 0 10619.80 10683.12 189.62 o -2 1 0 406.95 412.32 7.81 o -1 1 0 4362.65 3917.70 75.08 o 0 1 0 321.69 319.89 9.76 o 1 1 0 2.23 4.58 0.65 o 2 1 0 7192.44 7186.40 137.29 o 3 1 0 2465.37 2438.62 42.47 o 4 1 0 3929.87 3869.60 70.68 o 5 1 0 3826.69 3855.54 72.25 o 6 1 0 157.47 150.39 5.22 o 7 1 0 28.86 24.89 8.13 o 8 1 0 100.65 94.30 7.54 o 9 1 0 23.03 21.65 10.77 o -9 2 0 207.64 200.05 20.29 o -8 2 0 1782.39 1929.58 62.94 o -7 2 0 333.91 350.17 12.24 o -6 2 0 462.75 465.49 11.05 o -5 2 0 75.48 61.25 2.33 o -4 2 0 5798.81 5600.63 86.93 o -3 2 0 31.53 43.63 1.56 o -2 2 0 13576.12 13211.09 556.70 o -1 2 0 3552.61 3400.30 75.93 o 0 2 0 8043.55 8043.64 147.01 o 1 2 0 4400.40 4429.03 80.81 o 2 2 0 2933.11 2823.05 49.23 o 3 2 0 197.80 211.25 7.23 o 4 2 0 1036.32 1013.92 18.06 o 5 2 0 252.39 249.02 6.14 o 6 2 0 356.71 335.89 11.31 o 7 2 0 309.42 320.58 13.69 o 8 2 0 625.41 596.30 24.82 o 9 2 0 321.73 294.95 30.97 o -9 3 0 438.17 475.44 22.04 o -8 3 0 354.80 310.16 15.20 o -7 3 0 1087.88 1144.51 32.52 o -6 3 0 1087.80 1099.35 25.69 o -5 3 0 493.15 507.84 10.77 o -4 3 0 0.37 -0.62 1.69 o -3 3 0 2842.24 2699.87 40.15 o -2 3 0 1.52 1.55 2.18 o -1 3 0 6343.49 6141.98 116.32 o 0 3 0 11862.07 11653.77 198.47 o 1 3 0 4546.97 4418.27 68.48 o 2 3 0 3608.91 3383.65 59.35 o 3 3 0 335.46 338.26 6.24 o 4 3 0 0.55 3.99 2.52 o 5 3 0 2346.32 2452.38 54.01 o 6 3 0 7.48 3.93 4.47 o 7 3 0 146.52 135.92 7.21 o 8 3 0 92.00 92.10 6.36 o -9 4 0 159.00 151.91 11.10 o -8 4 0 56.93 45.41 6.14 o -7 4 0 0.28 -0.38 4.34 o -6 4 0 34.59 39.13 5.09 o -5 4 0 117.81 106.10 3.64 o -4 4 0 2456.25 2323.13 47.03 o -3 4 0 4029.64 3957.31 69.79 o -2 4 0 1027.96 987.50 18.50 o -1 4 0 3426.62 3359.81 76.61 o 0 4 0 65.98 53.54 1.53 o 1 4 0 445.44 447.71 7.01 o 2 4 0 6622.77 6956.95 109.18 o 3 4 0 571.89 590.70 11.20 o 4 4 0 3210.56 3208.27 66.94 o 5 4 0 506.04 513.64 14.91 o 6 4 0 232.34 242.72 9.16 o 7 4 0 1309.00 1306.52 45.48 o 8 4 0 0.09 -0.87 6.22 o -9 5 0 1.88 -4.63 5.83 o -8 5 0 174.85 171.83 10.29 o -7 5 0 2251.68 2380.50 91.36 o -6 5 0 56.92 48.98 4.33 o -5 5 0 19.92 21.57 3.44 o -4 5 0 190.07 203.96 4.37 o -3 5 0 155.44 136.31 5.22 o -2 5 0 1158.60 1095.48 25.39 o -1 5 0 90.90 100.58 2.51 o 0 5 0 1330.11 1308.24 19.68 o 1 5 0 9660.81 9895.37 152.53 o 2 5 0 421.49 450.47 7.66 o 3 5 0 16.58 20.59 1.82 o 4 5 0 911.11 924.90 21.33 o 5 5 0 975.29 947.89 28.36 o 6 5 0 0.35 -0.94 4.20 o 7 5 0 13.07 4.77 4.30 o -9 6 0 13.86 36.89 50.05 o -8 6 0 235.31 198.45 12.97 o -7 6 0 37.63 34.79 11.11 o -6 6 0 163.46 155.42 8.43 o -5 6 0 1275.12 1238.68 42.72 o -4 6 0 196.81 193.73 6.12 o -3 6 0 2095.04 2101.24 46.53 o -2 6 0 3099.46 3081.43 70.85 o -1 6 0 377.37 381.13 7.05 o 0 6 0 9.67 5.64 1.45 o 1 6 0 23.76 21.05 3.32 o 2 6 0 49.35 58.77 2.56 o 3 6 0 596.73 574.29 13.06 o 4 6 0 393.18 404.00 13.38 o 5 6 0 1320.44 1322.72 47.89 o 6 6 0 1014.26 1093.84 42.56 o 7 6 0 56.45 57.37 5.93 o -8 7 0 31.06 29.00 7.80 o -7 7 0 402.59 421.41 27.20 o -6 7 0 156.66 147.25 8.32 o -5 7 0 499.28 524.76 15.97 o -4 7 0 7.56 8.45 2.75 o -3 7 0 1493.52 1455.26 37.74 o -2 7 0 155.57 159.55 5.27 o -1 7 0 431.17 438.75 11.26 o 0 7 0 430.59 456.62 9.69 o 1 7 0 2283.12 2358.75 57.68 o 2 7 0 1872.36 1877.39 51.66 o 3 7 0 586.61 584.30 21.85 o 4 7 0 154.00 165.28 10.31 o 5 7 0 382.73 365.14 15.45 o 6 7 0 15.23 18.73 4.84 o -8 8 0 123.23 143.10 16.51 o -7 8 0 129.10 130.29 14.20 o -6 8 0 279.94 269.94 11.21 o -5 8 0 538.22 506.50 20.40 o -4 8 0 133.50 114.63 5.86 o -3 8 0 2.16 16.97 5.15 o -2 8 0 714.45 709.90 22.10 o -1 8 0 160.74 159.94 4.99 o 0 8 0 817.11 850.07 20.56 o 1 8 0 190.57 186.83 8.48 o 2 8 0 634.12 651.07 24.33 o 3 8 0 330.14 313.89 13.31 o 4 8 0 165.83 162.25 11.13 o 5 8 0 0.37 -0.75 9.77 o -7 9 0 15.63 4.34 18.22 o -6 9 0 5.29 2.01 5.89 o -5 9 0 96.15 87.34 6.49 o -4 9 0 1.60 -0.45 3.78 o -3 9 0 1036.33 1077.72 42.78 o -2 9 0 95.81 95.61 7.33 o -1 9 0 7.79 12.28 3.32 o 0 9 0 843.46 866.54 26.95 o 1 9 0 42.12 41.01 5.78 o 2 9 0 213.11 199.84 12.80 o 3 9 0 197.82 194.00 13.11 o 4 9 0 39.69 36.02 7.96 o -6 10 0 614.31 570.99 42.82 o -5 10 0 32.02 29.41 8.66 o -4 10 0 17.36 10.72 5.52 o -3 10 0 357.90 314.59 16.52 o -2 10 0 34.52 32.77 11.80 o -1 10 0 1.09 -3.87 5.27 o 0 10 0 0.03 3.40 6.56 o 1 10 0 36.24 37.80 7.01 o 2 10 0 1144.29 1315.69 67.04 o 3 10 0 106.17 105.86 11.65 o -5 11 0 0.15 7.49 12.91 o -4 11 0 56.49 56.15 12.14 o -3 11 0 51.03 72.31 22.45 o -2 11 0 254.18 242.35 14.48 o -1 11 0 569.00 647.48 33.67 o 0 11 0 46.13 32.00 8.51 o 1 11 0 0.36 2.53 8.01 o 2 11 0 1.23 11.98 9.72 o 0 -12 1 96.45 123.44 12.54 o 1 -12 1 68.46 50.72 12.84 o 2 -12 1 86.49 67.39 10.59 o 3 -12 1 6.72 18.64 15.35 o -2 -11 1 3.35 -10.11 10.11 o -1 -11 1 281.87 273.66 21.79 o 0 -11 1 130.78 115.91 11.69 o 1 -11 1 222.07 224.97 15.97 o 2 -11 1 267.48 255.64 19.05 o 3 -11 1 50.10 53.38 10.04 o 4 -11 1 0.87 4.98 10.88 o 5 -11 1 202.91 217.48 30.29 o -4 -10 1 691.48 775.45 51.11 o -3 -10 1 128.96 173.72 16.62 o -2 -10 1 1.47 2.55 6.23 o -1 -10 1 234.43 231.74 14.98 o 0 -10 1 10.07 12.74 6.03 o 1 -10 1 1.67 2.51 7.67 o 2 -10 1 72.48 73.91 7.92 o 3 -10 1 2.57 0.69 3.89 o 4 -10 1 846.92 847.26 50.28 o 5 -10 1 50.91 47.64 14.09 o 6 -10 1 18.95 11.34 15.23 o -5 -9 1 0.24 16.70 11.01 o -4 -9 1 1.78 14.49 7.27 o -3 -9 1 89.61 91.23 9.39 o -2 -9 1 132.31 125.88 8.75 o -1 -9 1 3.87 4.86 4.78 o 0 -9 1 782.37 851.84 23.53 o 1 -9 1 1852.64 1915.93 63.80 o 2 -9 1 6.47 14.81 3.67 o 3 -9 1 69.44 61.09 10.08 o 4 -9 1 90.59 81.12 6.39 o 5 -9 1 40.30 37.53 3.95 o 6 -9 1 49.94 38.29 7.24 o 7 -9 1 37.31 49.65 9.95 o -6 -8 1 16.81 2.72 10.65 o -5 -8 1 476.32 473.84 29.70 o -4 -8 1 542.42 541.46 24.39 o -3 -8 1 914.48 879.70 36.88 o -2 -8 1 1659.77 1671.44 61.28 o -1 -8 1 10.92 15.03 6.76 o 0 -8 1 231.63 240.85 8.44 o 1 -8 1 34.55 33.94 4.12 o 2 -8 1 66.40 67.15 10.31 o 3 -8 1 898.57 863.07 28.85 o 4 -8 1 220.23 210.70 8.83 o 5 -8 1 616.81 597.31 20.96 o 6 -8 1 394.99 384.23 18.69 o 7 -8 1 94.81 92.89 7.39 o 8 -8 1 18.13 -1.81 8.59 o -6 -7 1 16.83 12.67 5.81 o -5 -7 1 340.95 345.24 24.09 o -4 -7 1 22.03 27.77 5.50 o -3 -7 1 1277.65 1257.01 40.32 o -2 -7 1 975.06 991.18 27.72 o -1 -7 1 133.91 138.77 6.08 o 0 -7 1 297.23 304.90 7.05 o 1 -7 1 3092.78 3264.71 68.29 o 2 -7 1 1072.27 1018.65 27.47 o 3 -7 1 801.69 785.21 21.78 o 4 -7 1 1.35 1.56 2.27 o 5 -7 1 505.24 509.10 14.47 o 6 -7 1 125.60 112.39 6.72 o 7 -7 1 75.93 71.89 6.53 o 8 -7 1 41.99 44.66 13.06 o -7 -6 1 487.74 496.57 29.39 o -6 -6 1 507.90 531.87 15.74 o -5 -6 1 1808.39 1821.33 59.75 o -4 -6 1 312.04 277.37 10.32 o -3 -6 1 14.03 15.73 6.19 o -2 -6 1 2961.57 2963.65 53.87 o -1 -6 1 0.01 2.21 2.63 o 0 -6 1 1357.01 1354.68 27.81 o 1 -6 1 3113.84 3295.15 64.97 o 2 -6 1 1427.84 1421.05 34.48 o 3 -6 1 2259.66 2256.23 49.13 o 4 -6 1 394.51 371.38 11.83 o 5 -6 1 115.60 121.07 7.56 o 6 -6 1 1273.45 1236.28 46.31 o 7 -6 1 0.18 0.66 4.54 o 8 -6 1 138.11 136.00 11.50 o 9 -6 1 17.65 24.26 8.50 o -8 -5 1 267.68 267.42 15.95 o -7 -5 1 168.61 163.39 10.90 o -6 -5 1 1.44 -2.31 9.85 o -5 -5 1 7.99 7.83 4.58 o -4 -5 1 84.86 92.16 6.65 o -3 -5 1 6900.63 6920.43 141.83 o -2 -5 1 3256.78 3272.75 58.48 o -1 -5 1 8.45 11.96 0.69 o 0 -5 1 4199.10 4142.15 108.03 o 1 -5 1 462.98 465.74 10.47 o 2 -5 1 1076.04 997.15 20.94 o 3 -5 1 488.22 532.31 9.76 o 4 -5 1 43.17 44.93 2.41 o 5 -5 1 2706.29 2589.79 99.14 o 6 -5 1 337.15 325.16 21.12 o 7 -5 1 34.52 37.25 5.16 o 8 -5 1 456.39 429.82 22.50 o 9 -5 1 316.21 321.85 18.82 o -8 -4 1 31.18 43.11 5.38 o -7 -4 1 699.25 703.65 31.12 o -6 -4 1 3366.54 3377.11 95.46 o -5 -4 1 2.77 3.94 2.18 o -4 -4 1 61.10 63.44 3.55 o -3 -4 1 420.05 402.12 7.46 o -2 -4 1 2123.61 2128.19 35.66 o -1 -4 1 799.73 850.19 15.37 o 0 -4 1 151.52 119.88 8.15 o 1 -4 1 5196.75 5187.55 121.54 o 2 -4 1 13414.95 13229.32 278.96 o 3 -4 1 0.36 2.95 2.18 o 4 -4 1 302.97 301.81 6.15 o 5 -4 1 657.54 625.13 23.48 o 6 -4 1 385.26 367.27 29.16 o 7 -4 1 34.37 46.01 8.02 o 8 -4 1 12.89 2.65 5.60 o 9 -4 1 108.14 100.03 15.58 o -8 -3 1 22.81 22.92 4.47 o -7 -3 1 794.73 755.08 29.32 o -6 -3 1 238.34 222.87 9.06 o -5 -3 1 1668.88 1652.29 36.44 o -4 -3 1 4010.65 4122.04 68.99 o -3 -3 1 2732.32 2658.08 38.83 o -2 -3 1 9039.46 9203.49 157.81 o -1 -3 1 3590.17 3352.96 60.01 o 0 -3 1 5225.36 5293.19 109.24 o 1 -3 1 22628.85 21988.43 519.88 o 2 -3 1 1.94 4.07 1.37 o 3 -3 1 17.42 14.31 0.97 o 4 -3 1 1402.36 1423.19 33.75 o 5 -3 1 2679.01 2712.38 65.19 o 6 -3 1 1661.68 1734.21 36.70 o 7 -3 1 565.61 595.03 24.25 o 8 -3 1 503.85 455.49 24.94 o 9 -3 1 54.61 70.74 10.29 o -9 -2 1 29.86 29.45 8.04 o -8 -2 1 187.61 191.67 11.46 o -7 -2 1 2.39 9.64 4.40 o -6 -2 1 1262.74 1305.21 36.48 o -5 -2 1 1106.83 1114.53 20.90 o -4 -2 1 739.20 660.88 12.03 o -3 -2 1 14.65 18.99 1.72 o -2 -2 1 6427.38 6144.57 88.07 o -1 -2 1 4837.82 4827.49 79.14 o 0 -2 1 534.29 538.68 11.65 o 1 -2 1 324.05 316.26 7.26 o 2 -2 1 13415.65 11933.41 384.99 o 3 -2 1 2106.18 1989.07 34.15 o 4 -2 1 1735.38 1707.86 28.40 o 5 -2 1 53.41 49.06 2.58 o 6 -2 1 498.26 519.39 13.26 o 7 -2 1 127.93 133.31 6.01 o 8 -2 1 35.78 39.01 13.86 o 9 -2 1 2.42 -1.12 6.27 o -9 -1 1 170.24 200.34 12.70 o -8 -1 1 166.75 161.26 9.40 o -7 -1 1 2018.08 1982.51 64.56 o -6 -1 1 1365.70 1332.40 34.91 o -5 -1 1 1428.33 1409.90 32.42 o -4 -1 1 5911.84 6102.95 100.69 o -3 -1 1 21.29 27.97 2.02 o -2 -1 1 1703.35 1647.88 29.32 o -1 -1 1 10482.69 9725.33 149.69 o 0 -1 1 12.31 12.83 1.38 o 1 -1 1 5933.97 5477.68 87.38 o 2 -1 1 603.21 587.07 8.67 o 3 -1 1 2099.87 1996.02 32.37 o 4 -1 1 3381.20 3307.65 55.99 o 5 -1 1 2087.89 2149.97 37.36 o 6 -1 1 1069.57 1041.59 24.60 o 7 -1 1 1667.34 1717.48 40.22 o 8 -1 1 53.52 63.72 11.91 o 9 -1 1 9.04 19.22 7.03 o -9 0 1 73.98 60.74 7.98 o -8 0 1 96.96 73.67 18.68 o -7 0 1 803.12 844.27 25.66 o -6 0 1 445.77 444.49 12.33 o -5 0 1 1.73 4.43 2.25 o -4 0 1 229.54 217.34 5.74 o -3 0 1 184.29 167.01 3.65 o -2 0 1 17806.89 17328.19 282.06 o -1 0 1 355.03 353.06 6.55 o 0 0 1 150.07 141.40 3.46 o 1 0 1 2780.99 2902.64 47.40 o 2 0 1 1253.77 1201.25 22.48 o 3 0 1 1367.44 1417.71 21.25 o 4 0 1 2549.07 2583.72 42.68 o 5 0 1 74.04 67.84 2.92 o 6 0 1 2010.99 2046.87 46.78 o 7 0 1 141.01 141.62 6.55 o 8 0 1 30.20 24.55 8.25 o 9 0 1 423.53 434.49 23.68 o -9 1 1 361.57 350.33 24.90 o -8 1 1 160.80 145.65 10.55 o -7 1 1 18.46 20.66 6.64 o -6 1 1 1200.89 1223.76 26.33 o -5 1 1 6842.94 6977.19 120.67 o -4 1 1 13.05 17.46 1.78 o -3 1 1 8786.02 9651.76 167.32 o -2 1 1 757.08 716.27 14.74 o -1 1 1 2148.05 2004.59 32.43 o 0 1 1 77.21 84.69 1.27 o 1 1 1 357.04 360.23 5.98 o 2 1 1 7062.59 7081.36 124.00 o 3 1 1 30090.10 32370.82 520.00 o 4 1 1 185.88 182.70 8.03 o 5 1 1 579.49 577.70 11.05 o 6 1 1 645.31 640.74 16.26 o 7 1 1 977.72 970.26 24.32 o 8 1 1 23.15 17.90 14.20 o 9 1 1 1.39 6.28 11.34 o -9 2 1 322.69 330.60 18.95 o -8 2 1 632.32 618.71 29.25 o -7 2 1 35.96 36.74 2.75 o -6 2 1 937.84 885.24 19.18 o -5 2 1 7.56 5.27 2.11 o -4 2 1 511.61 507.05 9.40 o -3 2 1 1154.19 1128.53 20.61 o -2 2 1 3375.11 3058.22 51.42 o -1 2 1 11819.22 12139.28 356.14 o 0 2 1 4556.45 4499.49 57.41 o 1 2 1 1994.04 1908.76 29.35 o 2 2 1 117.08 106.55 8.72 o 3 2 1 0.14 0.57 1.69 o 4 2 1 148.42 145.17 3.89 o 5 2 1 1488.63 1521.89 29.41 o 6 2 1 1670.93 1597.40 43.77 o 7 2 1 1467.68 1489.86 49.26 o 8 2 1 436.72 470.59 23.30 o -9 3 1 550.82 574.43 25.75 o -8 3 1 227.21 184.39 10.87 o -7 3 1 119.16 110.83 5.89 o -6 3 1 108.91 106.89 8.25 o -5 3 1 8031.78 8200.40 148.53 o -4 3 1 1085.56 1079.71 19.15 o -3 3 1 1231.94 1185.00 17.77 o -2 3 1 80.23 65.08 4.01 o -1 3 1 2819.90 2645.02 57.20 o 0 3 1 3806.15 3763.14 53.68 o 1 3 1 1215.12 1219.63 16.34 o 2 3 1 664.37 698.82 10.75 o 3 3 1 9028.35 9430.07 133.45 o 4 3 1 1769.15 1873.74 35.35 o 5 3 1 454.92 466.87 14.93 o 6 3 1 111.97 112.65 5.55 o 7 3 1 337.83 339.65 23.63 o 8 3 1 0.28 0.32 5.84 o -9 4 1 31.41 31.86 7.70 o -8 4 1 342.64 369.39 15.20 o -7 4 1 13.60 10.61 3.25 o -6 4 1 1098.87 1072.26 33.02 o -5 4 1 620.76 565.83 22.32 o -4 4 1 557.12 543.02 10.85 o -3 4 1 7189.89 7100.89 133.56 o -2 4 1 241.37 269.29 21.70 o -1 4 1 507.93 505.89 7.80 o 0 4 1 7058.90 7088.96 97.06 o 1 4 1 335.35 349.08 5.91 o 2 4 1 2659.22 2608.26 37.35 o 3 4 1 1472.66 1455.64 23.18 o 4 4 1 1010.21 1026.75 20.72 o 5 4 1 2110.78 2036.05 53.21 o 6 4 1 6.64 9.78 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