#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:52:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180807 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013843.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_2013843_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 128.610 _cell_angle_gamma 90.000 _cell_length_a 17.0450 _cell_length_b 7.3680 _cell_length_c 13.5880 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7114 _cod_data_source_file sk1664IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' csmgox in C2/c (pseudohex. taf. Twins?; hier aber mon. X)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.75 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 109018.99 116539.66 5198.73 o 6 0 0 64073.43 64737.93 1065.83 o 8 0 0 3972.23 4017.46 58.49 o 10 0 0 31487.80 31375.31 474.53 o 12 0 0 7442.60 7481.48 165.59 o 14 0 0 4709.24 4846.36 124.05 o 16 0 0 6405.01 6677.84 249.60 o 18 0 0 598.34 516.90 52.69 o 3 1 0 2645.51 2529.46 24.17 o 5 1 0 2113.65 2241.13 22.18 o 7 1 0 8753.15 8359.91 77.35 o 9 1 0 2037.05 2044.10 32.74 o 11 1 0 24.50 46.65 8.89 o 13 1 0 2532.96 2492.41 51.88 o 15 1 0 61.81 68.68 14.37 o 17 1 0 605.05 592.61 38.45 o 0 2 0 60011.54 59715.54 979.04 o 2 2 0 264.65 391.62 14.95 o 4 2 0 20638.57 20759.42 199.84 o 6 2 0 35748.91 36758.83 327.43 o 8 2 0 108.26 106.79 4.03 o 10 2 0 16935.26 16993.55 244.37 o 12 2 0 1512.84 1465.56 76.21 o 14 2 0 2681.26 2684.39 65.38 o 16 2 0 612.27 600.95 29.39 o 18 2 0 0.06 -6.28 22.89 o 1 3 0 11430.27 10930.93 125.62 o 3 3 0 35334.27 34406.75 324.63 o 5 3 0 8199.96 8401.08 141.59 o 7 3 0 26462.00 26195.76 231.28 o 9 3 0 12655.94 12681.68 150.88 o 11 3 0 3625.32 3555.13 51.95 o 13 3 0 20963.55 21217.33 440.62 o 15 3 0 15.98 33.02 18.60 o 17 3 0 1402.29 1400.15 53.12 o 0 4 0 5748.05 5814.10 102.13 o 2 4 0 451.13 452.18 8.06 o 4 4 0 1295.36 1453.29 19.95 o 6 4 0 4491.11 4591.91 50.58 o 8 4 0 99.84 124.94 6.49 o 10 4 0 218.77 228.74 9.21 o 12 4 0 122.10 106.48 18.51 o 14 4 0 16.91 -5.40 18.42 o 16 4 0 10.02 -19.60 27.81 o 1 5 0 21526.38 21256.98 265.95 o 3 5 0 26581.66 25618.58 304.28 o 5 5 0 24.74 28.60 13.53 o 7 5 0 15098.29 15300.14 207.10 o 9 5 0 8708.93 8692.59 135.42 o 11 5 0 168.09 200.80 17.09 o 13 5 0 6575.24 6740.26 202.21 o 15 5 0 375.67 276.62 32.03 o 0 6 0 38631.90 38355.74 665.37 o 2 6 0 65.43 71.03 7.50 o 4 6 0 5922.37 5864.86 76.60 o 6 6 0 7571.79 7616.00 121.60 o 8 6 0 1546.79 1517.69 34.77 o 10 6 0 3692.52 3722.64 71.63 o 12 6 0 615.98 583.57 33.05 o 14 6 0 964.41 841.81 43.59 o 1 7 0 603.55 619.99 24.21 o 3 7 0 574.22 563.67 16.38 o 5 7 0 0.86 14.24 9.06 o 7 7 0 8.20 24.98 10.94 o 9 7 0 454.47 425.99 19.13 o 11 7 0 98.67 77.59 13.56 o 13 7 0 9.99 27.80 27.56 o 0 8 0 10235.52 10660.36 246.03 o 2 8 0 350.21 341.33 18.12 o 4 8 0 3230.73 3225.98 68.14 o 6 8 0 5465.53 5673.11 123.33 o 8 8 0 67.52 64.20 21.36 o 10 8 0 3825.65 3843.29 126.87 o 1 9 0 587.69 579.34 32.62 o 3 9 0 1051.93 1071.67 39.12 o 5 9 0 64.91 106.84 28.48 o 7 9 0 1384.60 1351.46 51.64 o 9 9 0 161.09 148.54 24.22 o 0 10 0 556.61 523.28 124.60 o 2 10 0 167.27 141.15 26.55 o 4 10 0 535.49 492.08 40.27 o -19 1 1 4354.59 4233.08 166.04 o -17 1 1 85.96 41.70 15.58 o -15 1 1 7064.94 7089.06 133.45 o -13 1 1 9326.39 9213.01 151.40 o -11 1 1 6380.12 6093.57 82.69 o -9 1 1 22380.07 22254.15 226.11 o -7 1 1 13728.69 13519.15 124.69 o -5 1 1 53932.04 53128.73 560.30 o -3 1 1 25742.09 24940.20 251.63 o -1 1 1 440.08 537.39 8.52 o 1 1 1 79759.69 82540.20 3069.01 o 3 1 1 42210.46 43245.71 437.03 o 5 1 1 41239.09 41840.83 421.34 o 7 1 1 35725.04 35601.23 381.17 o 9 1 1 1530.54 1437.90 27.36 o 11 1 1 11817.14 11768.16 162.14 o 13 1 1 5828.45 5790.28 105.81 o 15 1 1 4465.08 4620.94 122.44 o 17 1 1 2050.66 1955.06 80.41 o -18 2 1 1637.89 1546.43 72.21 o -16 2 1 1443.35 1449.39 44.28 o -14 2 1 98.44 105.53 13.09 o -12 2 1 11335.43 11462.82 182.16 o -10 2 1 6971.82 6983.73 80.76 o -8 2 1 29341.23 30279.77 266.09 o -6 2 1 86122.78 88189.90 2305.80 o -4 2 1 18701.32 19545.04 197.14 o -2 2 1 83686.45 81670.40 1086.73 o 0 2 1 42012.29 41460.13 438.95 o 2 2 1 65076.98 65315.06 744.30 o 4 2 1 24711.31 24905.60 223.08 o 6 2 1 2363.44 2302.32 21.17 o 8 2 1 23474.66 23672.95 252.35 o 10 2 1 9015.77 8933.17 123.86 o 12 2 1 207.68 207.81 20.65 o 14 2 1 7513.91 7693.40 172.21 o 16 2 1 138.79 103.70 23.17 o -17 3 1 56.16 40.32 20.62 o -15 3 1 918.82 875.88 36.08 o -13 3 1 32.79 29.47 10.78 o -11 3 1 1364.50 1320.89 21.08 o -9 3 1 4947.91 5075.11 56.25 o -7 3 1 296.91 316.70 5.47 o -5 3 1 14311.61 14838.86 226.84 o -3 3 1 4387.36 4414.27 48.55 o -1 3 1 209.76 235.79 4.45 o 1 3 1 12313.02 11971.70 120.78 o 3 3 1 801.79 766.01 8.90 o 5 3 1 7366.26 7537.68 67.68 o 7 3 1 3670.59 3559.17 36.79 o 9 3 1 3.18 4.11 4.45 o 11 3 1 2094.97 2055.35 39.78 o 13 3 1 1252.26 1184.78 38.11 o 15 3 1 206.19 136.44 27.35 o 17 3 1 452.58 461.41 54.00 o -18 4 1 1707.38 1492.72 105.40 o -16 4 1 3435.81 3465.86 116.77 o -14 4 1 107.42 136.98 23.49 o -12 4 1 15380.37 15698.93 256.04 o -10 4 1 9111.89 9170.32 125.60 o -8 4 1 11025.08 11013.97 129.54 o -6 4 1 46153.33 46557.22 509.09 o -4 4 1 2337.89 2464.65 39.20 o -2 4 1 35321.39 35499.03 343.28 o 0 4 1 51500.09 52699.13 508.76 o 2 4 1 29412.21 29632.76 274.33 o 4 4 1 44565.73 45367.00 448.63 o 6 4 1 1792.55 1754.19 22.52 o 8 4 1 17061.26 16955.24 347.43 o 10 4 1 3716.95 3715.34 67.00 o 12 4 1 262.76 279.91 20.62 o 14 4 1 5416.09 5738.16 221.00 o 16 4 1 265.57 257.38 93.97 o -17 5 1 0.15 -33.67 33.67 o -15 5 1 670.81 647.62 36.25 o -13 5 1 1464.24 1512.75 53.73 o -11 5 1 2623.27 2509.25 50.28 o -9 5 1 605.86 554.91 15.58 o -7 5 1 918.54 908.09 16.59 o -5 5 1 3902.59 3705.97 56.33 o -3 5 1 4495.41 4324.06 55.64 o -1 5 1 1145.48 1255.82 21.50 o 1 5 1 7891.40 7693.00 92.44 o 3 5 1 1478.73 1499.19 20.63 o 5 5 1 7516.06 7330.06 160.64 o 7 5 1 5020.17 5069.38 85.32 o 9 5 1 1927.20 1906.22 37.27 o 11 5 1 1516.19 1478.20 36.09 o 13 5 1 574.14 494.43 31.17 o 15 5 1 584.92 540.46 42.01 o -16 6 1 621.81 647.48 55.06 o -14 6 1 16.28 36.45 21.49 o -12 6 1 1167.62 1150.27 39.17 o -10 6 1 953.10 928.51 25.18 o -8 6 1 2433.44 2447.22 43.75 o -6 6 1 7841.56 7699.00 119.36 o -4 6 1 14.67 22.41 6.41 o -2 6 1 4688.63 4556.57 65.78 o 0 6 1 3625.84 3500.26 91.96 o 2 6 1 943.49 920.10 16.77 o 4 6 1 6741.58 6726.59 88.59 o 6 6 1 132.94 141.42 11.55 o 8 6 1 3191.91 3166.38 61.37 o 10 6 1 1551.31 1536.80 37.76 o 12 6 1 90.78 73.30 24.92 o 14 6 1 903.18 727.79 60.90 o -13 7 1 1746.30 1682.51 73.54 o -11 7 1 1416.69 1317.43 36.90 o -9 7 1 6210.45 6547.70 127.52 o -7 7 1 1491.49 1491.52 35.21 o -5 7 1 13470.02 13986.10 218.83 o -3 7 1 3929.69 3900.03 60.26 o -1 7 1 1899.18 1958.98 39.02 o 1 7 1 15274.69 15557.88 220.52 o 3 7 1 2323.38 2149.73 40.79 o 5 7 1 3826.65 3922.30 71.81 o 7 7 1 7797.50 7863.60 159.49 o 9 7 1 48.61 43.22 31.32 o 11 7 1 3357.06 3483.96 139.67 o -12 8 1 61.02 32.45 60.51 o -10 8 1 175.73 224.53 22.16 o -8 8 1 63.73 28.03 37.73 o -6 8 1 1386.87 1355.30 40.57 o -4 8 1 30.72 52.82 13.09 o -2 8 1 147.73 134.35 19.22 o 0 8 1 377.84 341.06 15.74 o 2 8 1 449.90 454.97 20.06 o 4 8 1 317.02 303.72 18.70 o 6 8 1 390.44 347.97 22.24 o 8 8 1 303.64 247.02 21.54 o 10 8 1 99.18 83.72 22.38 o -9 9 1 1739.85 1622.80 60.57 o -7 9 1 50.98 5.70 19.93 o -5 9 1 2165.49 2146.74 64.65 o -3 9 1 1694.52 1587.61 58.91 o -1 9 1 5.44 1.20 16.01 o 1 9 1 2497.84 2567.34 77.02 o 3 9 1 728.29 673.82 31.06 o 5 9 1 1086.29 1079.27 48.58 o 7 9 1 1401.02 1401.80 75.49 o -4 10 1 27.78 14.66 23.77 o -2 10 1 1022.04 980.75 56.61 o 0 10 1 1671.61 1642.66 68.29 o 2 10 1 1399.76 1325.88 58.86 o -20 0 2 7.13 118.17 55.53 o -18 0 2 5485.81 5536.61 236.69 o -16 0 2 232.12 252.02 24.21 o -14 0 2 20026.96 20114.76 485.92 o -12 0 2 19260.98 19575.76 403.11 o -10 0 2 29041.50 29297.34 458.99 o -8 0 2 84977.72 85090.56 1981.56 o -6 0 2 1274.88 1281.31 18.53 o 0 0 2 7673.13 7746.46 157.09 o 4 0 2 29940.12 31947.53 473.64 o 6 0 2 16228.07 16363.04 222.56 o 8 0 2 64707.65 64878.55 1493.26 o 10 0 2 3208.80 3168.65 86.95 o 12 0 2 7557.45 7224.16 219.78 o 14 0 2 1732.65 1791.95 69.80 o 16 0 2 1231.27 1167.84 84.03 o -19 1 2 187.57 167.61 32.81 o -17 1 2 1001.08 931.57 34.24 o -15 1 2 3231.42 3183.62 66.06 o -13 1 2 581.51 617.45 18.51 o -11 1 2 6419.71 6300.66 82.91 o -9 1 2 152.26 182.97 4.03 o -7 1 2 814.94 793.52 8.06 o -5 1 2 33805.10 34859.21 319.69 o -3 1 2 748.90 761.13 8.55 o -1 1 2 7330.02 7515.94 84.44 o 1 1 2 19615.82 18864.17 196.86 o 3 1 2 171.74 221.42 4.03 o 5 1 2 10467.64 10539.27 101.75 o 7 1 2 17.82 18.05 3.02 o 9 1 2 8629.53 8604.20 158.56 o 11 1 2 1382.80 1400.52 32.51 o 13 1 2 2.36 -1.42 12.08 o 15 1 2 842.36 807.86 51.27 o -18 2 2 3351.69 3275.97 105.01 o -16 2 2 59.24 60.53 15.39 o -14 2 2 5953.45 5856.86 143.37 o -12 2 2 6210.42 6311.89 78.16 o -10 2 2 1959.72 2014.30 25.19 o -8 2 2 21949.57 21857.51 187.58 o -6 2 2 8622.07 8511.03 87.35 o -4 2 2 86089.26 87596.84 1174.07 o -2 2 2 73580.55 74954.20 839.42 o 0 2 2 3737.98 3754.42 36.86 o 2 2 2 34147.08 32995.88 302.23 o 4 2 2 999.61 1067.34 11.55 o 6 2 2 5232.79 5318.92 47.44 o 8 2 2 16141.50 16316.05 190.35 o 10 2 2 59.88 48.41 4.03 o 12 2 2 3191.00 3260.35 74.96 o 14 2 2 2767.84 2669.74 75.38 o 16 2 2 193.28 246.23 40.77 o -19 3 2 394.51 382.96 59.80 o -17 3 2 3376.11 3358.17 99.55 o -15 3 2 3346.60 3429.17 85.95 o -13 3 2 62.70 60.13 9.97 o -11 3 2 23308.28 23604.21 400.74 o -9 3 2 8571.54 8592.89 85.26 o -7 3 2 120.13 189.38 5.03 o -5 3 2 115429.31 113788.99 2724.63 o -3 3 2 208.93 213.68 4.27 o -1 3 2 70325.33 71103.78 771.24 o 1 3 2 16686.07 16260.85 159.85 o 3 3 2 17571.31 17696.75 253.02 o 5 3 2 38382.07 39029.55 481.92 o 7 3 2 2155.53 2229.69 42.75 o 9 3 2 12541.97 12687.91 170.40 o 11 3 2 4032.99 4059.13 94.50 o 13 3 2 214.22 214.94 24.93 o 15 3 2 6937.58 7146.01 193.52 o -18 4 2 118.26 95.15 41.70 o -16 4 2 36.10 21.24 18.60 o -14 4 2 17.45 10.44 13.34 o -12 4 2 80.39 87.57 9.06 o -10 4 2 140.93 163.79 8.05 o -8 4 2 384.18 396.79 9.26 o -6 4 2 893.17 1004.97 13.67 o -4 4 2 3485.18 3594.12 34.25 o -2 4 2 785.87 778.48 10.54 o 0 4 2 568.32 547.20 8.52 o 2 4 2 1956.40 1920.54 20.08 o 4 4 2 594.89 658.99 10.54 o 6 4 2 13.93 31.18 9.97 o 8 4 2 1262.83 1215.37 22.16 o 10 4 2 32.19 32.86 11.39 o 12 4 2 158.88 132.29 20.06 o 14 4 2 58.85 23.24 45.56 o -17 5 2 1464.69 1315.35 64.24 o -15 5 2 3576.34 3605.27 110.34 o -13 5 2 295.69 256.98 14.70 o -11 5 2 10921.63 10999.75 187.39 o -9 5 2 353.41 386.60 12.08 o -7 5 2 5365.41 5314.27 71.61 o -5 5 2 24309.57 24132.15 299.85 o -3 5 2 352.86 376.91 8.90 o -1 5 2 16904.93 16485.39 191.64 o 1 5 2 13237.57 12610.12 146.79 o 3 5 2 1346.43 1364.81 24.22 o 5 5 2 21989.41 21829.28 307.98 o 7 5 2 1086.17 1043.99 23.52 o 9 5 2 12936.80 13243.62 250.62 o 11 5 2 2791.05 2736.57 80.99 o 13 5 2 241.13 223.35 27.98 o -16 6 2 112.47 99.93 54.10 o -14 6 2 3076.42 3085.93 99.61 o -12 6 2 4529.48 4588.85 101.28 o -10 6 2 2736.95 2684.78 53.41 o -8 6 2 12575.59 12517.33 201.64 o -6 6 2 1959.36 1968.45 37.53 o -4 6 2 12374.67 12301.82 162.14 o -2 6 2 7481.97 7384.03 95.37 o 0 6 2 24.92 58.73 15.66 o 2 6 2 22208.06 22181.58 288.48 o 4 6 2 2221.69 2022.63 31.23 o 6 6 2 1467.18 1502.06 32.23 o 8 6 2 9698.23 9809.55 183.41 o 10 6 2 356.07 351.72 18.12 o 12 6 2 1426.77 1520.25 63.90 o -15 7 2 242.87 305.23 55.76 o -13 7 2 426.68 330.57 28.19 o -11 7 2 280.44 258.96 16.01 o -9 7 2 190.56 189.96 14.57 o -7 7 2 796.55 843.96 24.10 o -5 7 2 471.49 451.68 15.10 o -3 7 2 71.53 73.09 9.25 o -1 7 2 1191.39 1247.92 26.13 o 1 7 2 308.84 283.66 14.95 o 3 7 2 81.62 70.14 7.87 o 5 7 2 1222.02 1137.72 30.61 o 7 7 2 635.95 531.30 21.49 o 9 7 2 151.91 109.39 31.32 o 11 7 2 296.59 252.22 32.82 o -12 8 2 1699.83 1649.25 58.51 o -10 8 2 314.28 295.09 21.07 o -8 8 2 4317.28 4444.77 96.51 o -6 8 2 1577.07 1554.46 59.11 o -4 8 2 7607.96 7876.25 152.88 o -2 8 2 5403.73 5305.69 104.10 o 0 8 2 1014.64 1062.09 29.15 o 2 8 2 6726.95 6956.14 137.09 o 4 8 2 197.32 151.70 15.73 o 6 8 2 1724.28 1821.82 52.93 o 8 8 2 2433.05 2283.13 68.15 o 10 8 2 55.44 109.50 38.77 o -9 9 2 50.22 43.11 22.34 o -7 9 2 72.98 70.67 30.61 o -5 9 2 2232.24 2146.72 71.78 o -3 9 2 60.87 44.21 27.05 o -1 9 2 720.59 710.82 35.24 o 1 9 2 1000.53 920.75 37.27 o 3 9 2 419.78 406.60 27.57 o 5 9 2 858.61 936.21 45.80 o 7 9 2 49.03 17.92 24.49 o -4 10 2 517.83 552.58 49.59 o -2 10 2 516.95 485.65 42.74 o 0 10 2 314.91 286.26 30.60 o 2 10 2 153.27 139.51 28.73 o -19 1 3 1075.42 934.59 58.39 o -17 1 3 6153.56 6447.73 131.36 o -15 1 3 598.87 633.02 18.12 o -13 1 3 10900.50 10896.08 185.99 o -11 1 3 39155.21 38590.13 469.57 o -9 1 3 15290.36 15451.06 135.38 o -7 1 3 38068.32 38191.43 362.64 o -5 1 3 40938.01 40595.29 400.36 o -3 1 3 70572.01 68205.80 822.14 o -1 1 3 65315.75 65031.22 768.16 o 1 1 3 2801.62 2940.04 29.76 o 3 1 3 62844.10 61876.29 711.68 o 5 1 3 7972.00 8090.83 78.29 o 7 1 3 8163.48 8028.92 95.43 o 9 1 3 25079.70 25051.11 403.32 o 11 1 3 55.51 39.81 13.99 o 13 1 3 7270.92 7495.06 173.01 o 15 1 3 1543.08 1426.98 64.24 o -20 2 3 1426.89 1334.95 84.74 o -18 2 3 1252.59 1250.94 45.42 o -16 2 3 5327.27 5216.15 145.55 o -14 2 3 5953.48 6035.32 110.46 o -12 2 3 69.77 79.82 5.47 o -10 2 3 23920.38 24025.63 228.21 o -8 2 3 3608.03 3329.25 29.75 o -6 2 3 11863.31 11992.60 103.51 o -4 2 3 54377.25 53944.29 559.20 o -2 2 3 8301.91 8698.86 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2881.57 2792.15 127.42 o