#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:19:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180778 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010992.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_2010992_Fobs loop_ _publ_author_name 'Krivovichev, Sergey V.' 'Kir'yanova, Elena V.' 'Filatov, Stanislav K.' 'Burns, Peter C.' _publ_section_title ; \b-K~2~Cr~2~O~7~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 629 _journal_page_last 630 _journal_volume 56 _journal_year 2000 _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 91.923 _cell_angle_gamma 90.000 _cell_length_a 13.0339 _cell_length_b 7.3750 _cell_length_c 7.4672 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7506 _cod_data_source_file fg1580Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.29 _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 2 0 0 630.30 679.72 56.69 o 4 0 0 58409.31 53356.57 6268.37 o 6 0 0 830.43 1052.00 99.42 o 8 0 0 1780.34 1625.15 96.10 o 10 0 0 381.69 359.65 23.34 o 12 0 0 512.80 460.04 22.86 o 14 0 0 321.43 327.17 22.71 o 16 0 0 563.06 534.21 28.39 o 1 1 0 1675.83 1373.75 121.88 o 3 1 0 443.81 449.93 9.85 o 5 1 0 17.57 55.82 24.65 o 7 1 0 1542.41 1310.68 23.21 o 9 1 0 3192.20 3056.76 239.69 o 11 1 0 4323.31 4223.59 190.53 o 13 1 0 855.45 839.83 20.88 o 15 1 0 576.11 537.17 19.22 o 0 2 0 20963.43 18925.23 146.73 o 2 2 0 1251.13 1075.20 94.60 o 4 2 0 14101.95 13907.58 547.76 o 6 2 0 3484.96 3391.04 173.55 o 8 2 0 667.65 706.76 42.27 o 10 2 0 5.17 14.22 7.17 o 12 2 0 29.80 24.36 8.88 o 14 2 0 166.98 185.33 17.44 o 16 2 0 338.81 326.18 17.98 o 1 3 0 439.79 687.23 14.87 o 3 3 0 4528.77 4747.89 156.23 o 5 3 0 15336.82 14497.50 291.83 o 7 3 0 5738.07 5686.03 300.73 o 9 3 0 12732.50 12730.73 890.04 o 11 3 0 4124.52 4145.25 304.29 o 13 3 0 2423.22 2285.26 49.07 o 15 3 0 2239.44 2196.63 51.95 o 0 4 0 3472.65 2513.82 323.40 o 2 4 0 105.09 118.99 11.92 o 4 4 0 4333.06 3964.38 39.90 o 6 4 0 154.12 141.60 7.55 o 8 4 0 1717.42 1613.32 59.48 o 10 4 0 44.80 56.14 7.40 o 12 4 0 8.07 11.34 9.53 o 14 4 0 135.38 159.44 22.84 o 1 5 0 544.03 473.42 9.34 o 3 5 0 778.45 735.14 23.91 o 5 5 0 2270.92 2203.91 25.78 o 7 5 0 56.11 62.36 6.83 o 9 5 0 1998.62 1948.04 76.70 o 11 5 0 916.13 882.89 54.87 o 13 5 0 417.25 406.97 23.04 o 0 6 0 14731.90 13524.15 400.91 o 2 6 0 35.01 42.29 6.62 o 4 6 0 8806.96 8464.97 123.79 o 6 6 0 611.95 602.42 23.00 o 8 6 0 660.32 605.38 26.15 o 10 6 0 248.01 267.32 28.03 o 12 6 0 4.28 20.69 13.40 o 1 7 0 13.75 18.51 5.90 o 3 7 0 103.04 105.12 8.35 o 5 7 0 35.74 46.44 8.58 o 7 7 0 933.48 928.65 30.43 o 9 7 0 3.05 -1.17 10.17 o 11 7 0 348.07 379.02 19.80 o 0 8 0 1943.35 1894.76 41.80 o 2 8 0 409.59 429.69 13.51 o 4 8 0 469.55 438.33 14.23 o 6 8 0 655.78 726.76 21.95 o 8 8 0 158.18 153.57 15.99 o 1 9 0 536.99 558.61 19.46 o 3 9 0 0.67 -6.34 9.92 o 5 9 0 498.67 523.89 22.23 o -15 1 1 4012.29 3570.99 44.49 o -13 1 1 11.26 30.19 20.84 o -11 1 1 9421.24 9422.87 237.97 o -9 1 1 17.16 26.56 6.16 o -7 1 1 7992.77 7760.63 76.13 o -5 1 1 519.17 825.25 44.61 o -3 1 1 8049.48 7998.68 196.82 o -1 1 1 10476.46 10308.76 335.19 o 1 1 1 2039.91 2003.42 35.12 o 3 1 1 11891.69 11958.86 158.90 o 5 1 1 17089.78 17233.27 360.46 o 7 1 1 188.96 206.56 13.86 o 9 1 1 11533.79 11624.09 873.42 o 11 1 1 722.34 654.01 27.58 o 13 1 1 3133.81 2962.52 73.30 o 15 1 1 245.79 262.95 16.33 o -16 2 1 387.29 382.59 18.20 o -14 2 1 159.84 142.97 12.98 o -12 2 1 493.78 525.40 19.73 o -10 2 1 1646.56 1522.38 24.37 o -8 2 1 1686.65 1868.36 119.24 o -6 2 1 10405.03 10709.83 139.30 o -4 2 1 17636.27 16794.61 410.73 o -2 2 1 27247.37 25353.13 587.57 o 0 2 1 32008.82 30843.60 747.43 o 2 2 1 10462.79 10097.75 73.66 o 4 2 1 6015.37 5050.90 140.05 o 6 2 1 4437.38 4424.76 159.10 o 8 2 1 4759.90 4741.80 298.96 o 10 2 1 57.03 69.51 7.59 o 12 2 1 306.66 287.71 20.70 o 14 2 1 377.23 371.57 16.99 o 16 2 1 111.28 136.32 21.45 o -15 3 1 57.80 61.44 18.68 o -13 3 1 17.48 15.16 11.66 o -11 3 1 96.72 114.43 12.13 o -9 3 1 4.57 4.72 6.28 o -7 3 1 0.79 8.64 6.90 o -5 3 1 240.05 222.41 11.11 o -3 3 1 516.33 489.73 13.03 o -1 3 1 552.70 455.33 8.05 o 1 3 1 17.41 34.20 3.73 o 3 3 1 8286.52 8448.36 55.62 o 5 3 1 642.11 695.57 23.96 o 7 3 1 531.22 510.97 24.72 o 9 3 1 519.22 492.41 22.10 o 11 3 1 14.80 10.47 7.99 o 13 3 1 53.08 35.70 17.16 o 15 3 1 132.21 158.33 22.97 o -14 4 1 4.61 17.85 18.40 o -12 4 1 137.28 144.11 12.62 o -10 4 1 2358.30 2446.12 119.55 o -8 4 1 7.24 20.93 6.89 o -6 4 1 18093.67 17785.45 442.87 o -4 4 1 5939.25 5749.35 80.55 o -2 4 1 6484.84 5845.09 59.02 o 0 4 1 5173.47 4811.46 101.11 o 2 4 1 2556.27 2482.18 41.61 o 4 4 1 9339.19 8885.97 197.50 o 6 4 1 218.33 217.79 16.25 o 8 4 1 3908.52 3820.31 143.13 o 10 4 1 4.60 11.56 7.51 o 12 4 1 1146.55 984.82 54.22 o 14 4 1 1067.64 1153.48 38.40 o -13 5 1 7.92 15.43 11.58 o -11 5 1 2688.15 2734.24 171.03 o -9 5 1 12.42 27.20 8.30 o -7 5 1 7573.42 7974.19 411.80 o -5 5 1 208.21 214.37 8.98 o -3 5 1 2520.36 2326.81 63.63 o -1 5 1 179.15 189.86 7.97 o 1 5 1 129.47 141.89 6.99 o 3 5 1 205.84 192.76 8.09 o 5 5 1 6931.36 6681.43 73.94 o 7 5 1 25.95 20.97 6.35 o 9 5 1 3666.17 3331.95 85.69 o 11 5 1 37.47 36.74 9.12 o 13 5 1 2082.41 1870.84 67.90 o -12 6 1 320.10 307.77 39.46 o -10 6 1 727.14 790.44 42.92 o -8 6 1 141.16 140.80 11.39 o -6 6 1 736.32 772.95 31.28 o -4 6 1 48.34 49.47 7.15 o -2 6 1 459.64 431.93 9.30 o 0 6 1 39.22 40.84 6.28 o 2 6 1 348.40 370.05 10.55 o 4 6 1 488.23 444.85 11.96 o 6 6 1 424.22 446.73 14.49 o 8 6 1 478.28 524.07 37.88 o 10 6 1 843.12 825.86 58.48 o 12 6 1 692.15 736.44 33.11 o -11 7 1 1580.86 1559.21 131.31 o -9 7 1 16.56 33.29 10.60 o -7 7 1 776.34 775.33 24.18 o -5 7 1 584.38 562.32 23.01 o -3 7 1 534.21 500.18 13.10 o -1 7 1 3838.56 3772.01 31.53 o 1 7 1 40.07 49.85 7.45 o 3 7 1 2062.90 2109.98 51.01 o 5 7 1 1135.91 1110.60 21.67 o 7 7 1 132.32 160.77 14.11 o 9 7 1 2156.99 2070.91 77.85 o 11 7 1 109.55 89.54 20.62 o -8 8 1 78.95 60.26 13.49 o -6 8 1 172.70 165.59 12.49 o -4 8 1 1164.80 1187.48 63.58 o -2 8 1 1226.25 1195.71 57.69 o 0 8 1 2271.29 2140.13 73.99 o 2 8 1 1453.03 1384.68 36.68 o 4 8 1 1139.13 1064.20 20.11 o 6 8 1 296.77 302.23 15.51 o 8 8 1 215.79 209.19 17.22 o -5 9 1 169.12 181.32 22.15 o -3 9 1 0.07 8.04 12.13 o -1 9 1 789.60 880.09 23.22 o 1 9 1 53.14 49.28 10.35 o 3 9 1 1171.36 1215.01 42.60 o 5 9 1 48.93 37.50 16.68 o -16 0 2 651.24 591.49 30.47 o -14 0 2 732.38 673.70 19.89 o -12 0 2 2425.90 2400.24 33.80 o -10 0 2 1189.08 1524.24 33.44 o -8 0 2 284.12 346.27 12.36 o -6 0 2 7747.92 7275.94 225.36 o -2 0 2 61580.20 67898.74 381.14 o 0 0 2 1069.39 1187.55 15.06 o 2 0 2 69320.38 75634.20 403.93 o 4 0 2 1571.44 1460.31 21.88 o 6 0 2 28174.22 28718.10 182.77 o 8 0 2 8009.61 8472.33 168.99 o 12 0 2 325.09 333.56 26.03 o 14 0 2 142.51 135.64 19.79 o 16 0 2 2.65 2.49 19.51 o -15 1 2 220.15 214.98 12.64 o -13 1 2 1432.91 1337.61 18.73 o -11 1 2 1239.17 1198.21 33.23 o -9 1 2 808.54 826.03 22.78 o -7 1 2 2066.58 1926.87 91.64 o -5 1 2 265.10 272.21 45.57 o -3 1 2 13481.87 15557.44 574.95 o -1 1 2 1058.87 1133.67 109.67 o 1 1 2 60.24 71.11 3.18 o 3 1 2 2097.00 2634.22 54.99 o 5 1 2 2397.82 2363.84 28.57 o 7 1 2 531.70 524.45 34.39 o 9 1 2 5788.73 6246.92 54.84 o 13 1 2 1102.54 1247.80 148.02 o 15 1 2 551.52 540.20 20.42 o -16 2 2 293.77 253.76 24.50 o -14 2 2 13.27 16.16 8.80 o -12 2 2 976.91 1026.07 43.47 o -10 2 2 672.00 676.85 25.22 o -8 2 2 2254.52 2485.34 174.59 o -6 2 2 1020.40 986.43 59.05 o -4 2 2 24.80 57.92 5.20 o -2 2 2 35.97 9.37 5.32 o 0 2 2 1366.27 1460.63 20.77 o 2 2 2 20013.88 20858.71 242.95 o 4 2 2 8748.76 8984.68 64.43 o 6 2 2 10528.09 10617.26 108.39 o 8 2 2 1109.36 1190.45 21.33 o 10 2 2 609.59 602.47 24.94 o 12 2 2 113.25 130.47 13.97 o 14 2 2 365.01 359.83 17.78 o 16 2 2 0.77 -17.16 23.38 o -15 3 2 719.86 711.33 24.04 o -13 3 2 1539.91 1650.30 102.41 o -9 3 2 4743.58 5488.69 259.98 o -7 3 2 18750.52 19543.57 782.04 o -5 3 2 1883.76 1998.32 41.20 o -3 3 2 10912.75 10303.02 107.50 o -1 3 2 438.29 351.28 10.17 o 1 3 2 134.74 193.86 5.66 o 3 3 2 4453.88 4114.75 53.89 o 5 3 2 5148.85 5082.59 77.07 o 7 3 2 2351.70 2273.55 57.27 o 9 3 2 3864.72 3963.46 142.62 o 11 3 2 1951.41 1738.41 40.15 o 13 3 2 4376.48 4273.92 73.08 o 15 3 2 359.93 375.21 28.52 o -14 4 2 111.31 111.13 22.70 o -12 4 2 91.22 111.88 16.47 o -10 4 2 70.61 75.60 12.47 o -8 4 2 28.71 32.85 8.92 o -6 4 2 1732.86 1655.13 34.28 o -4 4 2 110.38 101.55 5.60 o -2 4 2 5091.51 4870.55 66.69 o 0 4 2 688.45 707.90 37.35 o 2 4 2 6523.81 6223.61 181.66 o 4 4 2 227.97 213.75 6.70 o 6 4 2 2817.52 2620.77 62.73 o 8 4 2 80.41 103.63 7.84 o 10 4 2 201.84 170.27 18.00 o 12 4 2 102.39 106.50 14.67 o 14 4 2 128.16 153.90 22.70 o -13 5 2 402.10 495.42 54.07 o -11 5 2 109.53 127.20 14.82 o -9 5 2 160.86 172.34 11.15 o -7 5 2 2942.88 2884.63 57.07 o -5 5 2 1097.71 1088.86 19.57 o -3 5 2 6539.67 6273.58 142.00 o -1 5 2 2749.05 2591.12 54.39 o 1 5 2 2016.07 1893.69 39.36 o 3 5 2 568.04 540.40 10.25 o 5 5 2 99.13 114.68 6.64 o 7 5 2 101.06 112.27 8.37 o 9 5 2 582.74 559.81 61.16 o 11 5 2 556.93 530.83 37.40 o 13 5 2 908.04 777.31 33.68 o -12 6 2 343.61 449.11 30.60 o -10 6 2 139.16 135.38 19.72 o -8 6 2 176.07 162.98 15.02 o -6 6 2 3503.71 3256.54 148.14 o -4 6 2 15.84 20.67 7.88 o -2 6 2 7849.35 7511.55 395.85 o 0 6 2 7.76 12.61 6.22 o 2 6 2 10300.08 9644.23 105.26 o 4 6 2 1063.57 1039.86 36.96 o 6 6 2 2651.16 2517.19 33.16 o 8 6 2 1129.35 1080.55 73.70 o 10 6 2 172.88 129.42 19.65 o 12 6 2 552.61 560.64 31.30 o -11 7 2 295.15 352.60 30.04 o -9 7 2 579.47 637.54 27.36 o -7 7 2 239.41 273.36 14.48 o -5 7 2 489.26 479.98 23.06 o -3 7 2 86.24 60.42 9.05 o -1 7 2 771.94 736.74 26.62 o 1 7 2 65.62 62.59 7.88 o 3 7 2 7.25 8.29 7.82 o 5 7 2 803.71 824.33 18.96 o 7 7 2 31.71 31.52 11.03 o 9 7 2 598.91 612.83 78.81 o -8 8 2 532.62 610.76 31.85 o -6 8 2 101.00 128.76 16.95 o -4 8 2 354.72 381.39 22.78 o -2 8 2 487.53 460.14 16.84 o 0 8 2 59.93 66.36 8.83 o 2 8 2 570.66 563.11 17.49 o 4 8 2 615.71 659.71 17.19 o 6 8 2 695.06 727.18 29.23 o 8 8 2 1511.62 1635.71 42.17 o -3 9 2 684.11 754.15 32.28 o -1 9 2 246.65 293.20 16.14 o 1 9 2 10.83 16.88 11.79 o 3 9 2 438.41 503.38 16.76 o -15 1 3 6.76 10.94 10.58 o -13 1 3 6480.37 6030.90 223.51 o -11 1 3 1085.47 1017.80 18.77 o -9 1 3 13020.45 12829.44 537.99 o -7 1 3 2932.95 2832.84 46.32 o -3 1 3 186.29 165.62 10.80 o -1 1 3 914.88 989.44 17.64 o 1 1 3 790.86 1103.36 9.83 o 3 1 3 2284.72 2017.86 36.23 o 5 1 3 384.79 375.36 9.00 o 7 1 3 15399.34 15960.35 381.05 o 9 1 3 49.62 51.03 8.12 o 11 1 3 7546.40 7972.23 90.00 o 15 1 3 1464.84 1535.35 102.16 o -16 2 3 91.43 76.61 16.68 o -14 2 3 687.03 673.15 18.13 o -12 2 3 4.80 9.83 11.58 o -10 2 3 72.94 81.03 25.60 o -8 2 3 347.25 462.29 24.24 o -6 2 3 4115.26 4897.47 257.42 o -4 2 3 12916.49 13219.45 267.13 o -2 2 3 32107.00 33115.05 789.96 o 0 2 3 12200.23 12160.99 150.83 o 2 2 3 23388.53 23189.18 338.23 o 4 2 3 3644.38 3682.49 43.69 o 6 2 3 7251.25 7112.61 141.55 o 8 2 3 43.81 45.95 8.60 o 10 2 3 347.31 378.60 16.29 o 12 2 3 2.31 -0.28 16.74 o 14 2 3 4.67 23.77 15.48 o -15 3 3 0.26 -5.04 13.18 o -13 3 3 0.05 9.13 14.29 o -11 3 3 25.69 37.09 17.71 o -9 3 3 285.79 322.01 28.99 o -7 3 3 613.48 640.70 17.54 o -5 3 3 223.03 249.56 11.49 o -3 3 3 173.66 260.81 13.78 o -1 3 3 66.32 70.86 9.27 o 1 3 3 841.97 812.22 13.11 o 3 3 3 477.93 497.24 17.50 o 5 3 3 1043.35 1077.53 15.04 o 7 3 3 23.95 28.78 8.17 o 9 3 3 537.04 551.49 17.61 o 11 3 3 14.63 22.39 12.23 o 13 3 3 52.30 39.30 18.68 o -14 4 3 267.03 317.00 27.61 o -10 4 3 147.37 167.60 11.83 o -8 4 3 2140.03 2239.67 70.94 o -6 4 3 1356.33 1431.96 57.75 o -4 4 3 5450.99 5460.73 274.35 o -2 4 3 10785.44 10628.14 349.30 o 0 4 3 7934.95 7727.61 191.55 o 2 4 3 22668.43 22266.59 903.78 o 4 4 3 496.33 513.42 17.36 o 6 4 3 3301.56 3154.14 105.90 o 8 4 3 75.44 74.09 10.63 o 10 4 3 504.83 490.36 27.36 o 12 4 3 479.22 521.97 27.70 o -11 5 3 96.28 114.30 12.96 o -9 5 3 5273.05 5420.37 54.99 o -7 5 3 444.89 451.40 15.57 o -5 5 3 2520.32 2495.53 30.84 o -3 5 3 4.39 12.14 6.49 o -1 5 3 373.87 356.96 10.31 o 1 5 3 264.04 247.10 15.51 o 3 5 3 1621.30 1582.04 47.91 o 5 5 3 51.66 56.79 7.17 o 7 5 3 1996.62 1981.16 79.97 o 9 5 3 233.71 218.86 29.90 o 11 5 3 2685.81 2370.62 53.66 o 13 5 3 660.17 637.71 24.49 o -12 6 3 111.52 170.92 29.62 o -10 6 3 34.41 43.46 14.20 o -8 6 3 37.09 39.01 11.05 o -6 6 3 104.39 110.34 11.15 o -4 6 3 1267.65 1167.84 35.17 o -2 6 3 73.88 76.07 7.71 o 0 6 3 250.80 227.37 14.04 o 2 6 3 19.32 23.82 11.62 o 4 6 3 184.87 198.49 11.75 o 6 6 3 8.80 20.73 8.88 o 8 6 3 802.63 716.58 31.32 o 10 6 3 66.02 75.42 21.17 o 12 6 3 123.24 112.10 27.96 o -9 7 3 1305.63 1368.44 30.45 o -7 7 3 821.32 830.06 25.50 o -5 7 3 682.10 679.91 19.36 o -3 7 3 1657.98 1659.32 27.48 o -1 7 3 59.91 56.00 9.28 o 1 7 3 700.90 696.31 15.41 o 3 7 3 210.35 228.04 12.13 o 5 7 3 330.32 358.58 16.55 o 7 7 3 2205.09 2206.55 145.36 o 9 7 3 1.84 7.47 19.51 o -6 8 3 482.75 444.85 35.11 o -4 8 3 590.71 629.04 20.26 o -2 8 3 1204.27 1218.67 39.31 o 0 8 3 450.51 473.60 16.92 o 2 8 3 1118.81 1112.72 20.60 o 4 8 3 115.53 132.86 17.72 o 6 8 3 959.63 897.25 28.62 o -1 9 3 108.60 127.05 21.04 o 1 9 3 424.14 461.93 27.97 o 3 9 3 34.40 34.73 25.88 o -14 0 4 483.34 392.48 24.37 o -12 0 4 0.79 -5.53 14.11 o -8 0 4 7210.12 7344.10 83.76 o -4 0 4 35558.07 37850.53 252.14 o -2 0 4 1721.86 1909.52 31.04 o 0 0 4 12022.24 11014.05 78.26 o 2 0 4 839.63 831.09 18.59 o 4 0 4 9461.66 9687.98 78.98 o 6 0 4 6451.55 6598.87 65.73 o 8 0 4 3268.37 3291.82 48.24 o 10 0 4 2528.24 2658.16 48.82 o 12 0 4 295.09 341.28 24.78 o -15 1 4 474.71 422.64 19.03 o -13 1 4 874.81 829.37 22.49 o -11 1 4 168.00 175.93 12.86 o -9 1 4 934.57 983.26 30.64 o -7 1 4 519.53 502.68 23.00 o -5 1 4 5375.28 5567.35 540.24 o -3 1 4 18.44 24.17 6.91 o -1 1 4 1437.74 1497.57 24.06 o 1 1 4 327.86 379.55 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