#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180821 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015212.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_2015212_Fobs loop_ _publ_author_name 'Engel, Jens M.' 'Ehrenberg, Helmut' 'Fuess, Hartmut' _publ_section_title ; The K~2n~CoMo~2+n~O~7+4n~ family of structures, with n = 2, 3 or 5 ; _journal_coeditor_code SQ1222 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i111 _journal_page_last i112 _journal_volume 61 _journal_year 2005 _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.2920 _cell_length_b 10.2920 _cell_length_c 8.1271 _exptl_crystal_F_000 782.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file sq1222Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K4COMO4O15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 344.27 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -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 2 0 248.59 485.14 33.73 o 0 2 0 2513.13 2834.78 41.88 o -2 3 0 6714.29 6879.36 154.76 o -1 3 0 1274.68 1038.93 52.88 o 0 3 0 118522.52 119564.91 839.24 o -3 4 0 3030.33 3046.05 39.64 o -2 4 0 2386.39 2432.74 96.45 o -1 4 0 5405.17 5799.18 119.61 o 0 4 0 283.74 265.52 26.54 o -4 5 0 7205.92 7609.80 81.69 o -3 5 0 333.63 298.73 22.97 o -2 5 0 6550.44 6826.13 236.82 o -1 5 0 1725.87 1985.72 84.75 o 0 5 0 1126.72 1211.37 39.64 o -5 6 0 7629.96 7896.79 132.11 o -4 6 0 1801.83 1690.83 55.39 o -3 6 0 42068.63 43912.59 200.65 o -2 6 0 2089.26 2372.40 72.29 o -1 6 0 2844.50 2865.74 73.21 o 0 6 0 60999.17 63831.11 282.55 o -6 7 0 5164.50 5417.78 124.30 o -5 7 0 452.45 498.04 42.30 o -4 7 0 393.17 348.23 63.02 o -3 7 0 1394.53 1529.02 75.18 o -2 7 0 754.88 774.63 62.20 o -1 7 0 306.80 297.52 48.61 o 0 7 0 1623.01 1635.96 89.39 o -7 8 0 5203.37 5511.23 332.71 o -6 8 0 0.35 33.04 44.51 o -5 8 0 779.52 876.25 71.58 o -4 8 0 2325.09 2500.82 89.21 o -3 8 0 942.31 973.86 67.86 o -2 8 0 3191.55 3361.93 92.83 o -1 8 0 769.09 897.87 88.21 o 0 8 0 189.50 288.44 95.59 o -8 9 0 2829.66 2707.21 215.48 o -7 9 0 56.35 61.36 78.14 o -6 9 0 19562.09 20818.39 384.05 o -5 9 0 4.77 90.26 54.28 o -4 9 0 2542.94 2558.52 141.84 o -3 9 0 21793.41 22772.30 190.75 o -2 9 0 367.30 259.56 69.15 o -1 9 0 454.50 430.48 98.98 o 0 9 0 18520.70 20076.64 391.91 o -9 10 0 966.34 807.47 201.10 o -8 10 0 9.81 30.96 129.86 o -7 10 0 62.69 315.57 190.58 o -6 10 0 2951.11 3063.69 219.71 o -5 10 0 104.36 154.09 65.14 o -4 10 0 104.09 176.51 66.36 o -3 10 0 1140.90 1122.17 121.99 o -2 10 0 363.44 365.35 89.12 o -1 10 0 506.60 471.96 105.02 o 0 10 0 0.50 51.12 103.37 o -10 11 0 637.56 559.29 151.97 o -9 11 0 38.16 166.86 164.51 o -8 11 0 64.04 88.75 136.36 o -7 11 0 795.10 618.24 177.44 o -6 11 0 1.38 190.26 149.72 o -5 11 0 570.88 700.90 143.26 o -4 11 0 670.23 681.09 178.76 o -3 11 0 435.25 300.39 138.32 o -2 11 0 1679.86 1523.44 231.60 o -1 11 0 15.05 142.61 143.62 o 0 11 0 137.59 283.64 234.75 o -11 12 0 2397.66 2175.59 310.59 o -10 12 0 321.17 365.95 203.86 o -9 12 0 10359.19 10991.53 330.62 o -8 12 0 991.86 1140.37 266.29 o -7 12 0 241.27 145.11 136.01 o -5 12 0 822.32 639.63 127.94 o -4 12 0 641.97 869.81 231.24 o -3 12 0 12993.82 13687.26 341.10 o -2 12 0 1177.27 1278.93 276.23 o -1 12 0 663.05 443.16 235.00 o -7 13 0 457.96 416.48 276.60 o -6 13 0 1926.27 1982.03 278.38 o -8 14 0 78.87 213.21 210.12 o -7 14 0 273.73 281.11 244.37 o -1 1 1 980.84 859.53 235.70 o 0 1 1 2116.50 1520.51 435.29 o 1 1 1 3049.09 3735.84 59.11 o -3 2 1 2813.02 2312.69 128.85 o -2 2 1 2656.65 2264.72 58.74 o -1 2 1 29484.39 29867.28 280.83 o 0 2 1 3727.87 3773.95 145.09 o 1 2 1 2247.68 1900.74 45.40 o 2 2 1 10459.44 8459.83 565.38 o -5 3 1 1385.92 1373.93 71.56 o -4 3 1 1404.84 1194.09 45.09 o -3 3 1 13824.71 14534.61 187.45 o -2 3 1 6331.01 6310.47 297.67 o -1 3 1 222.51 412.01 103.26 o 0 3 1 14773.77 15727.97 490.28 o 1 3 1 521.61 515.26 37.91 o 2 3 1 2053.16 2580.93 137.74 o 3 3 1 12395.58 12640.22 199.94 o -7 4 1 489.03 531.33 113.45 o -6 4 1 675.50 876.59 114.21 o -5 4 1 5501.65 5776.09 162.63 o -4 4 1 389.28 398.40 27.79 o -3 4 1 634.13 575.78 63.80 o -2 4 1 12.80 74.47 34.91 o -1 4 1 919.93 1007.19 94.87 o 0 4 1 1596.13 1367.63 137.64 o 1 4 1 1392.81 1892.17 125.17 o 2 4 1 1220.80 1310.84 136.99 o 3 4 1 4681.72 4623.66 254.81 o 4 4 1 497.58 518.85 129.46 o -9 5 1 16.26 68.35 74.02 o -8 5 1 241.56 229.52 80.82 o -7 5 1 20665.46 20826.28 483.42 o -6 5 1 1327.91 1307.16 65.70 o -5 5 1 75.83 90.37 24.69 o -4 5 1 25730.27 24925.99 176.44 o -3 5 1 428.69 504.82 50.94 o -2 5 1 5918.37 4235.93 880.38 o -1 5 1 24467.06 23834.51 283.15 o 0 5 1 14.02 49.66 31.86 o 1 5 1 86.08 188.13 33.54 o 2 5 1 16224.77 15770.02 212.94 o 3 5 1 97.57 92.97 62.12 o 4 5 1 231.07 168.73 76.58 o 5 5 1 8765.81 8771.67 572.86 o -11 6 1 19.02 75.04 82.30 o -10 6 1 4335.83 4293.99 144.62 o -9 6 1 4741.55 4471.81 132.19 o -8 6 1 86.11 194.07 76.08 o -7 6 1 9703.25 9817.35 104.16 o -6 6 1 5275.49 5184.13 83.43 o -5 6 1 2233.73 2189.76 63.23 o -4 6 1 1439.76 1402.48 116.43 o -3 6 1 10413.91 11092.13 223.66 o -2 6 1 4804.31 5080.62 89.96 o -1 6 1 315.39 233.61 53.13 o 0 6 1 14106.89 14442.78 406.57 o 1 6 1 2397.82 2652.78 164.85 o 2 6 1 1367.87 1410.28 76.25 o 3 6 1 8863.57 8711.22 249.85 o 4 6 1 5189.23 4943.30 216.57 o 5 6 1 85.45 173.36 129.44 o 6 6 1 2529.98 2227.48 212.63 o -13 7 1 3427.43 2887.07 234.23 o -12 7 1 168.32 275.33 121.40 o -11 7 1 1076.73 1019.83 152.68 o -10 7 1 3306.64 3035.06 144.27 o -9 7 1 108.55 76.81 52.49 o -8 7 1 5920.32 6111.25 312.97 o -7 7 1 2200.48 2200.27 107.67 o -6 7 1 1.29 96.72 41.53 o -5 7 1 7316.32 7732.82 120.91 o -4 7 1 79.23 190.19 80.82 o -3 7 1 1527.82 1592.23 79.28 o -2 7 1 2263.69 2413.89 75.43 o -1 7 1 2515.04 2583.74 161.29 o 0 7 1 3136.32 3029.36 325.62 o 1 7 1 642.99 697.36 166.76 o 2 7 1 17.25 52.43 94.83 o 4 7 1 787.11 783.47 236.47 o 5 7 1 1176.77 1213.26 219.62 o 6 7 1 2398.05 2290.08 266.34 o 7 7 1 386.77 534.83 281.14 o -13 8 1 1477.37 1538.10 235.91 o -12 8 1 707.36 997.86 250.66 o -11 8 1 1068.05 1081.24 234.15 o -10 8 1 5185.09 5378.15 287.08 o -9 8 1 8.80 64.35 100.65 o -8 8 1 21.71 91.81 76.62 o -7 8 1 15377.99 16478.78 343.29 o -6 8 1 1.11 104.18 46.92 o -5 8 1 384.52 496.74 48.07 o -4 8 1 9907.17 9142.80 637.74 o -3 8 1 714.58 756.34 64.53 o -2 8 1 308.96 285.57 73.99 o -1 8 1 10864.74 11061.30 166.94 o 0 8 1 741.69 740.56 92.07 o 1 8 1 710.55 480.82 151.66 o 3 8 1 0.19 46.40 102.06 o 4 8 1 610.71 400.61 185.65 o 5 8 1 2996.05 3184.06 319.15 o 6 8 1 10.26 81.66 203.93 o -14 9 1 21.75 201.14 236.73 o -13 9 1 1364.36 1341.70 325.43 o -12 9 1 1469.06 1272.73 220.73 o -11 9 1 162.48 2098.88 170.63 o -10 9 1 2094.58 1978.72 203.52 o -9 9 1 2661.54 2547.81 220.07 o -8 9 1 236.76 266.51 108.14 o -7 9 1 1946.37 1853.37 146.89 o -6 9 1 2018.02 2095.30 114.02 o -5 9 1 1294.50 1385.50 112.52 o -4 9 1 109.14 107.86 89.19 o -3 9 1 4528.74 4300.63 105.70 o -2 9 1 5195.38 5206.16 159.48 o -1 9 1 2728.48 2618.40 125.86 o 0 9 1 3825.85 3779.10 135.64 o 2 9 1 333.40 334.84 229.27 o 3 9 1 2942.00 2796.23 251.14 o 4 9 1 3180.16 2453.18 349.37 o -13 10 1 2296.16 2055.35 281.98 o -12 10 1 1.48 121.43 184.98 o -11 10 1 997.39 765.76 193.20 o -10 10 1 3502.64 3851.92 303.58 o -9 10 1 437.90 230.01 104.98 o -8 10 1 2589.57 2505.74 160.92 o -7 10 1 1295.29 1533.37 240.67 o -6 10 1 1111.08 1069.92 92.88 o -5 10 1 2086.25 2130.72 99.67 o -4 10 1 460.93 592.45 84.37 o -3 10 1 938.91 792.61 103.95 o -2 10 1 345.83 384.01 136.27 o -1 10 1 186.30 154.08 107.42 o 0 10 1 279.48 168.68 149.00 o 1 10 1 931.17 894.85 204.26 o 2 10 1 606.68 537.95 168.54 o 3 10 1 234.90 189.18 230.14 o -12 11 1 505.71 497.92 314.09 o -11 11 1 323.14 286.94 155.02 o -10 11 1 4626.10 4435.24 315.71 o -9 11 1 322.79 251.15 175.79 o -8 11 1 282.67 404.77 194.15 o -7 11 1 5359.59 5742.04 256.28 o -6 11 1 695.04 913.40 150.87 o -5 11 1 1781.43 1609.03 95.22 o -4 11 1 2068.09 2082.27 111.22 o -3 11 1 1767.36 1779.00 183.75 o -2 11 1 757.64 763.93 168.37 o -1 11 1 2809.52 2958.61 277.03 o 0 11 1 250.03 455.12 282.10 o 1 11 1 950.71 677.83 229.97 o -11 12 1 29.36 131.51 162.41 o -10 12 1 719.75 1040.38 287.68 o -9 12 1 2538.35 2570.71 378.86 o -8 12 1 239.07 328.21 210.86 o -7 12 1 1185.92 1220.96 150.48 o -6 12 1 1260.02 1175.66 179.88 o -5 12 1 1470.09 1349.55 148.64 o -4 12 1 2155.55 2351.54 294.74 o -3 12 1 1060.81 1112.07 206.01 o -2 12 1 2631.77 2635.47 190.04 o -1 12 1 2496.98 3014.85 334.66 o -10 13 1 1656.96 1303.33 268.06 o -9 13 1 1044.29 1139.93 287.33 o -8 13 1 502.01 435.63 235.64 o -7 13 1 1579.70 1345.33 231.95 o -6 13 1 1162.38 1461.50 290.75 o -5 13 1 237.64 289.27 154.81 o -4 13 1 189.85 343.74 175.12 o -3 13 1 240.32 640.86 285.83 o -8 14 1 1050.44 1110.59 342.27 o 0 0 2 17.50 158.62 58.08 o -1 1 2 3796.07 3750.57 71.89 o 0 1 2 1815.10 2197.84 57.60 o 1 1 2 85972.98 83050.62 1486.28 o -3 2 2 146.76 100.67 22.27 o -2 2 2 11232.86 11678.62 151.38 o -1 2 2 22535.85 20892.49 248.66 o 0 2 2 16658.33 16139.11 192.09 o 1 2 2 9768.32 9977.81 204.52 o 2 2 2 1111.87 762.49 49.89 o -5 3 2 15425.92 14709.13 322.75 o -4 3 2 905.00 998.19 41.49 o -3 3 2 3230.36 3802.90 95.07 o -2 3 2 29523.25 29651.05 444.11 o -1 3 2 363.57 419.98 36.02 o 0 3 2 129.68 293.66 32.47 o 1 3 2 14.89 75.18 27.38 o 2 3 2 3953.33 4331.47 95.66 o 3 3 2 1124.25 1272.04 84.38 o -7 4 2 115.54 255.98 92.87 o -6 4 2 973.68 1090.10 66.59 o -5 4 2 31283.43 31324.47 474.46 o -4 4 2 4.11 92.18 37.18 o -3 4 2 645.18 450.70 40.73 o -2 4 2 28044.42 27943.79 427.96 o -1 4 2 5955.01 6030.04 119.51 o 0 4 2 1342.83 1217.51 36.34 o 1 4 2 33970.89 34109.69 443.31 o 2 4 2 2556.71 2499.51 99.78 o 3 4 2 3.00 45.68 39.70 o 4 4 2 11432.53 11764.23 178.61 o -9 5 2 1013.22 973.19 85.13 o -8 5 2 491.86 612.62 69.21 o -7 5 2 5197.15 4950.45 87.09 o -6 5 2 535.12 465.04 41.29 o -5 5 2 10853.68 10822.22 234.47 o -4 5 2 13138.41 12089.09 497.34 o -3 5 2 8313.07 7306.77 572.76 o -2 5 2 15257.94 14913.82 872.50 o -1 5 2 8331.47 8427.73 228.35 o 0 5 2 8780.52 8338.62 360.02 o 1 5 2 12011.40 12212.31 217.32 o 2 5 2 780.96 691.20 240.21 o 3 5 2 13034.10 11355.90 1002.06 o 4 5 2 2611.52 2412.67 108.65 o 5 5 2 2596.59 2323.13 184.73 o -11 6 2 6092.60 5788.71 140.99 o -10 6 2 1027.72 947.17 102.13 o -9 6 2 39.68 49.64 38.70 o -8 6 2 8624.95 8635.16 188.98 o -7 6 2 1436.60 1358.33 75.35 o -6 6 2 1957.26 1882.17 54.47 o -5 6 2 15059.19 14769.21 275.74 o -4 6 2 3989.58 3691.20 107.64 o -3 6 2 461.67 594.37 65.45 o -2 6 2 3143.99 2402.12 460.98 o -1 6 2 4428.55 4394.05 323.64 o 0 6 2 313.73 307.21 71.95 o 1 6 2 300.53 258.88 58.16 o 2 6 2 3192.43 3229.36 125.29 o 3 6 2 60.94 145.99 66.99 o 4 6 2 116.35 69.81 91.80 o 5 6 2 1844.53 1776.42 242.67 o 6 6 2 52.94 106.61 89.15 o -13 7 2 4.40 135.65 124.27 o -12 7 2 488.13 455.56 111.27 o -11 7 2 11080.07 11005.98 180.59 o -10 7 2 149.69 146.82 69.73 o -9 7 2 249.72 234.42 64.59 o -8 7 2 13061.05 13766.36 149.53 o -7 7 2 72.73 141.33 53.15 o -6 7 2 16.26 94.47 44.56 o -5 7 2 15949.90 15771.53 291.80 o -4 7 2 1675.70 1631.16 65.85 o -3 7 2 1095.89 972.71 126.81 o -2 7 2 25053.58 24732.23 748.35 o -1 7 2 3061.06 2648.81 199.60 o 0 7 2 810.89 790.22 120.89 o 1 7 2 14236.23 14471.70 308.15 o 2 7 2 346.95 443.71 154.19 o 3 7 2 20.86 129.69 143.15 o 4 7 2 9859.01 9616.33 307.11 o 5 7 2 0.58 173.99 194.45 o 6 7 2 66.99 159.96 152.75 o 7 7 2 4602.18 4665.57 280.20 o -13 8 2 1426.64 1491.62 190.15 o -12 8 2 884.55 816.47 221.28 o -11 8 2 1112.12 1300.40 236.46 o -10 8 2 1607.30 2046.00 199.30 o -9 8 2 951.59 1045.88 127.77 o -8 8 2 2082.82 2050.08 127.84 o -7 8 2 2002.14 2082.52 123.05 o -6 8 2 2462.38 2508.00 146.06 o -5 8 2 6781.59 7268.30 128.06 o -4 8 2 873.37 965.26 73.25 o -3 8 2 701.18 879.78 92.05 o -2 8 2 4172.77 4287.02 212.26 o -1 8 2 356.76 428.35 132.14 o 0 8 2 3583.51 3487.42 208.37 o 1 8 2 1103.84 1234.43 202.29 o 2 8 2 3.49 64.89 103.60 o 3 8 2 4889.61 4795.31 280.50 o 4 8 2 350.19 425.98 215.22 o 5 8 2 936.47 988.18 272.04 o -13 9 2 241.31 252.92 157.37 o -12 9 2 431.62 262.16 170.48 o -11 9 2 1667.27 1711.71 255.68 o -10 9 2 1377.58 1360.20 151.43 o -9 9 2 1085.80 1201.76 158.47 o -8 9 2 2699.12 2710.60 152.92 o -7 9 2 441.88 426.20 75.62 o -6 9 2 1192.75 1084.17 62.43 o -5 9 2 576.43 551.02 66.09 o -4 9 2 1580.27 1589.14 92.61 o -3 9 2 204.95 205.32 65.75 o -2 9 2 558.60 773.97 118.20 o -1 9 2 1822.04 1959.24 224.93 o 0 9 2 549.00 709.40 150.95 o 1 9 2 2.96 49.78 132.56 o 2 9 2 2473.17 2181.74 285.04 o 3 9 2 225.20 176.96 178.16 o 4 9 2 8.59 137.98 217.72 o -13 10 2 147.14 172.39 212.90 o -12 10 2 12.94 86.66 147.79 o -11 10 2 6844.05 7324.35 364.38 o -10 10 2 103.36 145.07 118.11 o -9 10 2 70.28 187.11 110.55 o -8 10 2 4887.92 4791.48 163.09 o -7 10 2 168.87 144.67 79.51 o -6 10 2 20.94 184.83 112.63 o -5 10 2 9263.48 9260.11 148.09 o -4 10 2 1063.76 1223.21 114.82 o -3 10 2 68.13 125.47 54.56 o -2 10 2 8024.48 7794.11 206.78 o -1 10 2 744.03 820.31 142.70 o 0 10 2 11.11 175.87 150.59 o 1 10 2 6048.86 5893.84 354.05 o 2 10 2 45.19 126.84 168.94 o -12 11 2 1375.42 1275.87 326.68 o -11 11 2 2110.69 1977.44 261.79 o -10 11 2 1310.82 1696.39 209.91 o -9 11 2 4078.24 4061.46 210.68 o -8 11 2 3024.99 2920.59 200.37 o -7 11 2 1500.31 1502.96 164.62 o -6 11 2 1329.97 1126.87 188.67 o -5 11 2 4167.84 4252.42 141.90 o -4 11 2 1504.71 1632.60 306.54 o -3 11 2 3454.90 3135.95 189.82 o -2 11 2 1633.31 1538.55 153.46 o -1 11 2 724.19 516.40 165.54 o 0 11 2 3857.83 3602.56 308.94 o 1 11 2 761.99 672.29 303.15 o -11 12 2 2349.13 2797.80 386.11 o -10 12 2 299.02 182.76 195.09 o -9 12 2 51.93 43.57 89.62 o -8 12 2 2052.95 1997.33 167.65 o -7 12 2 28.77 62.09 88.14 o -6 12 2 238.96 309.06 201.49 o -5 12 2 1669.88 1623.40 177.69 o -4 12 2 1059.31 1033.91 268.84 o -3 12 2 17.30 109.24 103.72 o -2 12 2 300.47 336.33 131.57 o -1 12 2 1566.03 1684.82 294.00 o -9 13 2 1.64 165.64 126.45 o -8 13 2 4986.43 4720.59 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