#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015969.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_2015969_Fobs loop_ _publ_author_name 'Cherkasova, Elisaveta V.' 'Peresypkina, Eugenia V.' 'Virovets, Alexander V.' 'Podberezskaya, Nina V.' 'Cherkasova, Tatyana G.' _publ_section_title ; Octakis(\e-caprolactam-\kO)erbium(III) hexaisothiocyanatochromate(III) ; _journal_coeditor_code SU3006 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m195 _journal_page_last m198 _journal_volume 63 _journal_year 2007 _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 107.687 _cell_angle_gamma 90.000 _cell_length_a 39.6274 _cell_length_b 22.3406 _cell_length_c 23.7155 _exptl_crystal_F_000 9144.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file su3006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kemEr' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2289.52 _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 0 880.35 814.10 168.63 o 4 0 0 917.83 626.85 324.57 o 6 0 0 538582.50 593144.50 7314.95 o 8 0 0 39034.54 31191.30 1204.27 o 10 0 0 38607.35 40319.34 1758.88 o 12 0 0 423962.72 433050.28 6989.81 o 14 0 0 17676.08 15869.21 1471.60 o 16 0 0 131500.70 132504.41 3762.34 o 18 0 0 1007092.00 1008828.00 26884.37 o 20 0 0 514.92 1968.10 1387.14 o 22 0 0 13699.60 13963.16 1740.50 o 24 0 0 787292.19 793433.06 18127.10 o 26 0 0 15814.77 20321.05 3038.60 o 28 0 0 15828.52 16018.23 2909.88 o 30 0 0 435884.69 428973.44 11229.26 o 32 0 0 9073.06 10830.99 3256.05 o 34 0 0 6292.25 4572.83 2887.67 o 36 0 0 223313.34 217760.39 10855.39 o 38 0 0 14213.29 13455.99 3431.99 o 40 0 0 34474.95 33611.29 4367.08 o 42 0 0 148524.98 162903.42 7886.97 o 44 0 0 2148.97 1672.77 5364.60 o 46 0 0 37832.09 31870.66 7242.80 o 48 0 0 37366.02 31219.16 7565.61 o 1 1 0 6657.43 4546.28 1303.77 o 3 1 0 770568.31 812657.00 6914.01 o 5 1 0 2530.19 2071.96 310.33 o 7 1 0 8792.88 9293.26 551.71 o 9 1 0 3981.25 5885.87 701.30 o 11 1 0 85380.95 80157.79 1647.73 o 13 1 0 3354.29 4787.79 728.48 o 15 1 0 202702.78 218593.31 3117.38 o 17 1 0 15503.54 15698.17 991.48 o 19 1 0 7782.88 8368.01 1196.50 o 21 1 0 28352.96 26312.89 1397.56 o 23 1 0 6032.13 5696.49 1142.65 o 25 1 0 53004.67 50915.32 2238.13 o 27 1 0 91056.17 99850.77 3646.14 o 29 1 0 14603.47 18077.62 2187.49 o 31 1 0 55878.91 52380.76 3006.25 o 33 1 0 15711.39 19318.05 2562.69 o 35 1 0 26632.93 22564.65 2595.14 o 37 1 0 2840.97 1417.46 1998.42 o 39 1 0 7402.79 8682.19 2307.11 o 41 1 0 394.33 -943.30 2197.87 o 43 1 0 10737.51 12465.20 4160.24 o 45 1 0 44319.06 42842.08 5546.69 o 47 1 0 107.56 -2180.01 3648.45 o 49 1 0 27456.30 22333.80 4958.82 o 0 2 0 3992889.50 4301444.00 70388.83 o 2 2 0 2.22 -74.63 167.18 o 4 2 0 1272.82 1400.91 287.06 o 6 2 0 594480.94 651724.38 5704.00 o 8 2 0 44666.14 40538.98 1071.62 o 10 2 0 180.65 70.92 683.14 o 12 2 0 84690.38 86622.45 1705.22 o 14 2 0 10903.68 10878.39 877.98 o 16 2 0 2749.04 3658.03 756.22 o 18 2 0 511702.22 524494.50 8069.35 o 20 2 0 253.97 594.32 895.51 o 22 2 0 3579.81 3275.53 1098.44 o 24 2 0 363499.84 369607.59 6052.21 o 26 2 0 351.48 -2013.83 1280.32 o 28 2 0 433.51 418.81 1704.20 o 30 2 0 48603.00 55731.16 3018.82 o 32 2 0 4900.72 5909.54 2131.06 o 34 2 0 4423.16 -258.49 1995.72 o 36 2 0 84554.11 85743.13 3933.84 o 38 2 0 10276.49 13055.63 2836.33 o 40 2 0 18251.03 21077.20 2841.62 o 42 2 0 136903.63 132759.63 5990.21 o 44 2 0 4009.93 -1684.36 3911.93 o 46 2 0 11821.56 12019.50 4713.10 o 48 2 0 54128.33 48556.97 5857.30 o 1 3 0 5821.19 6512.39 294.33 o 3 3 0 116456.11 141426.14 1388.34 o 5 3 0 1355.41 1332.68 410.06 o 7 3 0 77780.38 77659.22 1289.15 o 9 3 0 367916.09 397619.31 3733.65 o 11 3 0 147618.34 147120.47 1974.86 o 13 3 0 19020.64 20155.78 931.41 o 15 3 0 206539.69 216907.83 2817.00 o 17 3 0 12740.88 13190.17 1076.09 o 19 3 0 1864.14 286.21 904.46 o 21 3 0 414220.16 438476.53 5814.50 o 23 3 0 14656.36 11634.76 1651.72 o 25 3 0 36393.69 34443.81 1929.41 o 27 3 0 215372.41 207122.25 6214.84 o 29 3 0 6649.39 7607.11 2063.24 o 31 3 0 26742.54 30054.24 2617.71 o 33 3 0 80910.43 85240.78 3792.12 o 35 3 0 19237.67 14622.12 2625.38 o 37 3 0 15582.26 17811.70 2513.85 o 39 3 0 52169.03 53468.29 4370.08 o 41 3 0 5801.48 10804.14 3484.41 o 43 3 0 6467.20 9370.71 4119.56 o 45 3 0 86714.45 93781.26 7020.63 o 47 3 0 12669.84 4786.59 6027.84 o 0 4 0 8298.81 13787.88 744.66 o 2 4 0 30300.97 29213.75 611.52 o 4 4 0 38903.91 37035.38 808.41 o 6 4 0 1388117.38 1528737.38 12068.08 o 8 4 0 159502.47 148497.48 1896.40 o 10 4 0 2324.26 2374.41 647.59 o 12 4 0 207282.92 203538.36 2461.03 o 14 4 0 56348.11 52884.34 1357.29 o 16 4 0 93.85 -420.40 720.70 o 18 4 0 704295.56 719449.63 9449.06 o 20 4 0 10173.99 8631.93 1200.34 o 22 4 0 7889.44 9671.15 1208.83 o 24 4 0 510374.41 524292.63 8293.39 o 26 4 0 110.79 -879.34 1254.90 o 28 4 0 505.65 186.38 1683.68 o 30 4 0 51102.00 54039.91 3043.49 o 32 4 0 30019.99 28984.14 2645.53 o 34 4 0 3564.22 4761.17 2282.28 o 36 4 0 98442.12 103782.21 4272.54 o 38 4 0 17754.15 20646.14 2617.59 o 40 4 0 13986.27 14749.02 2783.60 o 42 4 0 159131.19 163761.33 6621.13 o 44 4 0 18370.38 18725.85 4611.60 o 46 4 0 7665.42 4462.97 4117.36 o 48 4 0 79149.24 82196.64 12029.27 o 1 5 0 298521.88 275500.44 3169.58 o 3 5 0 8128.55 6293.94 500.07 o 5 5 0 15996.15 15023.79 652.79 o 7 5 0 120805.09 113431.95 1637.30 o 9 5 0 224359.47 232442.28 2599.04 o 11 5 0 12195.07 11935.28 792.46 o 13 5 0 1717.46 108.99 668.36 o 15 5 0 152810.16 149071.27 2212.73 o 17 5 0 25217.50 24961.09 1260.50 o 19 5 0 9755.89 10970.09 1192.63 o 21 5 0 368816.88 390994.06 5691.68 o 23 5 0 21926.02 21462.20 1798.30 o 25 5 0 80849.02 73816.76 2689.47 o 27 5 0 106805.98 106588.27 3660.20 o 29 5 0 25622.27 24102.97 3299.00 o 31 5 0 24714.82 25754.66 2529.49 o 33 5 0 30295.04 33238.48 2803.72 o 35 5 0 144.63 -1798.14 1842.52 o 37 5 0 13139.49 11426.50 2412.10 o 39 5 0 93532.32 97370.66 4528.97 o 41 5 0 1582.40 2728.98 2762.74 o 43 5 0 12125.67 13706.13 3487.33 o 45 5 0 62962.46 63320.77 6256.27 o 47 5 0 3949.98 7146.74 7063.78 o 0 6 0 1040227.56 1130743.13 13655.49 o 2 6 0 320463.31 319785.34 3033.15 o 4 6 0 9903.70 10663.88 606.45 o 6 6 0 783680.00 801612.19 6416.79 o 8 6 0 2025.38 1860.04 629.20 o 10 6 0 78698.65 73520.84 1466.71 o 12 6 0 249455.63 245277.55 2884.37 o 14 6 0 15150.06 17109.01 937.46 o 16 6 0 4994.08 6025.61 853.21 o 18 6 0 398895.63 397076.63 5203.21 o 20 6 0 143.23 705.12 988.21 o 22 6 0 3219.90 1578.79 1313.11 o 24 6 0 467930.63 490100.84 16317.34 o 26 6 0 489.39 -362.40 1701.97 o 28 6 0 26119.99 27167.12 2446.29 o 30 6 0 93681.09 95973.11 4739.07 o 32 6 0 2627.57 766.04 1949.85 o 34 6 0 3992.71 1069.27 1923.11 o 36 6 0 141737.38 142315.44 4990.68 o 38 6 0 31961.30 30112.84 2971.84 o 40 6 0 4689.78 3175.37 2691.77 o 42 6 0 98234.21 106028.09 6268.77 o 44 6 0 11889.46 13532.54 4204.93 o 46 6 0 19615.38 14086.61 4558.75 o 1 7 0 323353.75 294459.19 2898.50 o 3 7 0 108415.45 99590.43 1440.57 o 5 7 0 18724.59 23201.32 770.72 o 7 7 0 1391.11 1481.44 594.54 o 9 7 0 366614.63 372077.34 3758.42 o 11 7 0 4914.91 6479.46 723.36 o 13 7 0 3014.22 2373.32 749.58 o 15 7 0 527552.19 546127.25 5915.71 o 17 7 0 296.19 -489.97 934.60 o 19 7 0 17144.72 14734.42 1434.72 o 21 7 0 535813.63 541465.88 7595.85 o 23 7 0 1887.36 -49.87 1407.70 o 25 7 0 107751.48 97193.93 3572.56 o 27 7 0 79183.96 75835.77 4434.71 o 29 7 0 58204.73 57449.65 4645.03 o 31 7 0 23258.07 20026.27 2426.35 o 33 7 0 121748.54 128515.55 4398.23 o 35 7 0 7780.73 7511.35 2234.08 o 37 7 0 16749.06 15563.02 2553.79 o 39 7 0 80953.65 92969.98 6196.54 o 41 7 0 707.42 -2492.77 3172.59 o 43 7 0 24667.06 19386.08 3455.94 o 45 7 0 54274.96 59008.52 7345.51 o 47 7 0 6379.39 4069.71 4044.76 o 0 8 0 129363.55 130195.91 2664.44 o 2 8 0 358978.59 361777.00 3497.94 o 4 8 0 11562.37 11661.33 696.43 o 6 8 0 676328.81 691444.38 5753.01 o 8 8 0 215.39 177.95 600.90 o 10 8 0 295.24 1471.20 654.36 o 12 8 0 233391.75 238005.13 3103.24 o 14 8 0 1846.25 1647.38 824.59 o 16 8 0 622.48 1779.16 871.79 o 18 8 0 329148.97 332201.88 6195.01 o 20 8 0 28764.03 28050.35 1781.33 o 22 8 0 120.79 -1810.55 1252.07 o 24 8 0 425028.38 426128.28 7347.91 o 26 8 0 8241.27 9216.78 2138.85 o 28 8 0 25332.25 25956.35 2712.41 o 30 8 0 82885.13 84932.98 3711.45 o 32 8 0 4192.29 4061.05 2059.44 o 34 8 0 979.09 -2245.43 1739.98 o 36 8 0 118268.95 120475.40 4565.69 o 38 8 0 23165.06 20343.60 3141.34 o 40 8 0 139.73 -1633.58 2574.67 o 42 8 0 46842.93 42599.65 3956.76 o 44 8 0 1822.47 -3266.14 3419.58 o 46 8 0 16204.16 16095.63 4497.25 o 1 9 0 674975.00 682950.31 5996.10 o 3 9 0 207228.69 197564.41 2340.04 o 5 9 0 1403.27 635.61 566.96 o 7 9 0 97905.14 93614.16 1629.66 o 9 9 0 42347.84 41441.00 1305.37 o 11 9 0 31674.42 36528.46 1290.00 o 13 9 0 16911.29 18046.64 1047.37 o 15 9 0 61609.75 63535.86 1974.13 o 17 9 0 56056.50 55856.03 2245.99 o 19 9 0 67563.93 65038.46 2415.23 o 21 9 0 371586.56 363769.53 8964.08 o 23 9 0 703.06 -518.50 1317.48 o 25 9 0 156094.00 152374.42 4375.48 o 27 9 0 46768.63 49920.91 3257.00 o 29 9 0 3003.74 -286.41 2056.68 o 31 9 0 8447.19 11197.80 2391.57 o 33 9 0 113934.73 115048.18 4215.79 o 35 9 0 107.84 -2597.13 1853.23 o 37 9 0 21095.78 18287.24 2611.21 o 39 9 0 37347.06 43283.77 5329.61 o 41 9 0 12591.79 8344.40 2915.96 o 43 9 0 18342.70 15563.07 3692.94 o 45 9 0 21184.36 26780.46 11565.59 o 0 10 0 1886449.75 2071332.38 22102.84 o 2 10 0 206069.25 195796.88 2388.95 o 4 10 0 9667.97 10821.97 722.61 o 6 10 0 315352.41 310231.84 3565.52 o 8 10 0 119034.07 119658.07 2053.96 o 10 10 0 1106.57 1095.30 847.00 o 12 10 0 222760.20 226272.86 3361.97 o 14 10 0 47531.71 44258.79 1769.46 o 16 10 0 17534.31 16286.26 1316.33 o 18 10 0 203092.00 204272.92 5270.24 o 20 10 0 99763.95 102876.30 3049.75 o 22 10 0 3016.95 1630.65 2006.84 o 24 10 0 246979.69 239789.00 5472.05 o 26 10 0 29116.86 28023.29 2457.66 o 28 10 0 6051.00 5784.14 2109.22 o 30 10 0 231562.09 232442.38 6499.76 o 32 10 0 18729.36 18454.50 2770.30 o 34 10 0 123.94 -2987.32 1844.42 o 36 10 0 72224.09 72240.20 3680.36 o 38 10 0 14261.98 12493.94 2890.60 o 40 10 0 1113.40 2203.28 2559.10 o 42 10 0 27107.59 22495.29 3389.22 o 44 10 0 1472.31 -735.75 3491.57 o 46 10 0 8103.47 9842.93 6192.18 o 1 11 0 103786.75 106577.84 1967.84 o 3 11 0 267656.75 280970.25 3639.98 o 5 11 0 47163.59 44951.41 1431.23 o 7 11 0 97071.34 99427.80 2328.16 o 9 11 0 104276.49 108225.77 2204.48 o 11 11 0 21126.71 20902.73 1399.93 o 13 11 0 1035.30 1939.42 986.83 o 15 11 0 193001.72 197581.84 3495.52 o 17 11 0 40.08 -1791.72 1164.11 o 19 11 0 14887.71 13337.82 1663.46 o 21 11 0 77122.45 74024.23 2739.63 o 23 11 0 14579.77 12227.44 2014.52 o 25 11 0 97577.88 97027.03 3651.96 o 27 11 0 166278.02 172910.11 4884.53 o 29 11 0 35387.52 35286.77 3016.24 o 31 11 0 9257.98 8085.37 2288.61 o 33 11 0 44182.38 50426.00 3586.76 o 35 11 0 1748.78 -1699.77 1877.28 o 37 11 0 7446.87 1902.21 2567.43 o 39 11 0 22927.09 20811.37 3216.10 o 41 11 0 2015.32 -737.17 2450.09 o 43 11 0 16185.27 19371.14 6121.75 o 45 11 0 38971.78 36460.14 8900.89 o 0 12 0 806680.00 848000.75 18704.66 o 2 12 0 11068.84 9479.70 936.25 o 4 12 0 50.26 -252.70 710.81 o 6 12 0 369968.25 372591.53 5104.88 o 8 12 0 25707.88 23058.07 1390.95 o 10 12 0 769.03 800.20 901.00 o 12 12 0 196638.48 205528.11 3482.60 o 14 12 0 36.12 -794.88 1015.30 o 16 12 0 328.07 1792.18 1230.45 o 18 12 0 72425.90 69442.77 2633.02 o 20 12 0 4425.01 4125.06 1430.85 o 22 12 0 10669.39 10871.93 1970.72 o 24 12 0 125147.47 123044.70 4027.14 o 26 12 0 10086.75 8059.04 2080.14 o 28 12 0 8637.76 5348.34 1936.39 o 30 12 0 207289.45 207622.66 6207.05 o 32 12 0 887.73 -4005.07 2020.68 o 34 12 0 7601.10 4487.26 2239.68 o 36 12 0 36509.85 34362.20 3448.56 o 38 12 0 943.11 -285.70 2442.62 o 40 12 0 1438.39 -1201.41 2416.97 o 42 12 0 51745.98 52178.17 4255.47 o 44 12 0 107.71 -109.55 8680.79 o 1 13 0 18446.32 19379.33 968.06 o 3 13 0 67068.84 69640.14 2022.02 o 5 13 0 20274.96 24994.02 1202.12 o 7 13 0 15114.54 18983.07 1388.10 o 9 13 0 98056.99 101275.80 3759.93 o 11 13 0 4694.80 3811.91 1435.80 o 13 13 0 10965.03 11227.54 1242.93 o 15 13 0 58525.62 61932.86 2180.55 o 17 13 0 4845.46 5781.78 1595.84 o 19 13 0 31671.46 31239.74 2079.10 o 21 13 0 17874.65 15403.67 2294.14 o 23 13 0 1382.34 -358.54 1681.37 o 25 13 0 55370.14 54355.38 2979.67 o 27 13 0 169160.84 172112.72 4806.26 o 29 13 0 6800.04 6473.79 2067.45 o 31 13 0 29741.69 28898.36 2936.74 o 33 13 0 37685.08 29684.25 3914.87 o 35 13 0 52.68 -1493.30 2510.47 o 37 13 0 4723.91 -218.56 7838.54 o 39 13 0 6206.21 5774.55 2724.28 o 41 13 0 2893.76 2774.57 2624.44 o 43 13 0 14428.59 9980.48 7894.30 o 0 14 0 500429.34 468796.63 11271.60 o 2 14 0 434.75 -521.17 779.20 o 4 14 0 10088.72 10850.58 1042.90 o 6 14 0 491803.25 480290.19 6868.03 o 8 14 0 20251.38 19982.10 1578.93 o 10 14 0 19611.45 21787.61 1664.99 o 12 14 0 460569.13 455801.41 6104.68 o 14 14 0 2044.77 2143.99 1156.06 o 16 14 0 864.18 1114.00 1775.60 o 18 14 0 359584.34 342803.00 6546.49 o 20 14 0 1946.50 4572.54 1804.60 o 22 14 0 3910.10 3904.89 1679.27 o 24 14 0 294562.50 301589.69 6454.28 o 26 14 0 15164.83 12923.77 2496.78 o 28 14 0 16326.76 16647.19 2236.51 o 30 14 0 101233.07 99737.98 5238.85 o 32 14 0 6762.65 10034.70 2751.58 o 34 14 0 7088.28 3814.16 2621.95 o 36 14 0 56713.49 63645.58 5071.13 o 38 14 0 234.52 652.54 2899.32 o 40 14 0 4993.34 253.47 2507.89 o 42 14 0 95953.33 106948.89 8484.17 o 1 15 0 4229.69 5244.45 743.74 o 3 15 0 10527.38 11208.62 1066.01 o 5 15 0 0.15 -1308.10 1054.28 o 7 15 0 26490.58 27560.69 1844.56 o 9 15 0 61368.66 65795.89 3497.59 o 11 15 0 646.35 432.84 1191.94 o 13 15 0 3763.04 4159.28 1289.54 o 15 15 0 19865.14 21070.82 1816.59 o 17 15 0 526.01 -507.10 1491.10 o 19 15 0 3170.71 2421.98 1639.65 o 21 15 0 36511.20 40277.05 2615.68 o 23 15 0 1514.32 -338.03 1643.68 o 25 15 0 9158.98 10347.15 1974.18 o 27 15 0 71733.09 68148.44 3320.16 o 29 15 0 68.97 -1257.66 1693.03 o 31 15 0 19059.54 20063.37 2822.74 o 33 15 0 19760.26 19425.75 3212.40 o 35 15 0 413.72 -3516.72 3718.24 o 37 15 0 10277.25 4950.33 5549.49 o 39 15 0 16908.66 16151.45 3528.47 o 41 15 0 3011.72 486.32 4281.89 o 0 16 0 337235.03 319309.44 8349.44 o 2 16 0 649.44 -107.03 736.86 o 4 16 0 9327.10 8192.03 1522.22 o 6 16 0 8990.11 10095.09 1580.11 o 8 16 0 543.86 -553.47 1394.78 o 10 16 0 1202.26 -41.83 1390.34 o 12 16 0 105495.98 100929.66 3321.86 o 14 16 0 920.64 -1571.94 1490.46 o 16 16 0 7532.54 6762.19 1764.01 o 18 16 0 146994.72 141777.95 6589.29 o 20 16 0 7240.58 8581.21 1909.46 o 22 16 0 2729.63 3320.25 1770.91 o 24 16 0 110269.75 109241.58 3911.68 o 26 16 0 163.04 694.10 1750.61 o 28 16 0 8192.16 5945.21 2021.42 o 30 16 0 10101.57 10314.56 2365.04 o 32 16 0 597.64 -2023.41 2130.93 o 34 16 0 2429.65 1772.00 3072.61 o 36 16 0 29333.36 26193.86 3752.67 o 38 16 0 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