#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204047.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_2204047_Fobs loop_ _publ_author_name 'Sundermeyer, J\"org' 'Khvorost, Alexandre' 'Harms, Klaus' _publ_section_title ; Tris[bis(trimethylsilyl)amido]samarium tetrahydrofuran solvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1117 _journal_page_last m1119 _journal_volume 60 _journal_year 2004 _space_group_IT_number 163 _symmetry_space_group_name_Hall '-P 3 2c' _symmetry_space_group_name_H-M 'P -3 1 c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.4900 _cell_length_b 16.4900 _cell_length_c 8.3485 _exptl_crystal_F_000 738.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lh6224Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kv23 thf model P-31c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.71 _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' '-y, -x, -z+1/2' 'x, x-y, -z+1/2' '-x+y, y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z-1/2' '-x, -x+y, z-1/2' 'x-y, -y, 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 0 1 0 9111.63 9287.67 159.13 o 0 2 0 4543.65 4319.09 121.43 o -1 3 0 3898.82 3940.16 118.73 o 0 3 0 5643.02 5266.34 122.71 o -2 4 0 6723.66 6412.47 171.18 o -1 4 0 3317.92 3302.82 102.86 o 0 4 0 3712.52 3787.24 104.36 o -2 5 0 659.95 549.93 77.90 o -1 5 0 8443.75 7474.56 161.71 o 0 5 0 22.16 28.30 86.06 o -3 6 0 9190.01 8475.09 154.90 o -2 6 0 2734.64 2761.00 66.91 o -1 6 0 4212.25 4107.42 69.12 o 0 6 0 19264.32 19325.72 334.48 o -3 7 0 2529.33 2446.77 67.34 o -2 7 0 7319.45 6849.07 77.50 o -1 7 0 2227.58 2156.45 62.74 o 0 7 0 29.10 24.23 95.26 o -4 8 0 9766.21 9569.13 113.74 o -3 8 0 13.22 426.44 175.56 o -2 8 0 2077.93 2100.23 57.89 o -1 8 0 3786.82 3477.99 64.54 o 0 8 0 3819.12 3625.69 93.88 o -4 9 0 2886.69 2842.16 63.50 o -3 9 0 5415.96 5041.65 93.22 o -2 9 0 652.80 675.37 66.05 o -1 9 0 152.62 132.63 48.64 o 0 9 0 404.26 322.52 90.00 o -5 10 0 4100.90 3977.76 83.33 o -4 10 0 549.18 502.05 55.25 o -3 10 0 2167.64 2152.85 54.17 o -2 10 0 7512.93 7258.57 90.76 o -1 10 0 84.32 58.76 60.31 o 0 10 0 2485.51 2401.40 99.22 o -5 11 0 105.79 96.70 53.59 o -4 11 0 5964.31 5819.14 68.68 o -3 11 0 2774.88 2790.02 54.78 o -2 11 0 2195.90 2183.51 50.81 o -1 11 0 2090.95 1974.70 50.86 o 0 11 0 432.91 487.14 81.10 o -6 12 0 643.38 692.95 87.29 o -5 12 0 1420.54 1398.09 49.90 o -4 12 0 27.80 34.85 49.59 o -3 12 0 3689.81 3799.10 67.18 o -2 12 0 354.74 424.16 54.27 o -1 12 0 984.81 976.00 60.81 o 0 12 0 853.27 889.32 89.82 o -6 13 0 11.64 61.53 48.90 o -5 13 0 506.94 569.24 48.25 o -4 13 0 453.14 597.95 51.99 o -3 13 0 118.70 132.57 45.93 o -2 13 0 1340.24 1381.90 54.30 o -1 13 0 652.38 568.13 52.18 o 0 13 0 99.48 171.17 83.10 o -7 14 0 2005.32 2004.30 81.62 o -6 14 0 739.19 792.49 50.48 o -5 14 0 15.21 55.09 42.69 o -4 14 0 741.73 773.95 43.12 o -3 14 0 706.48 737.87 50.85 o -2 14 0 72.06 49.98 47.22 o -1 14 0 1505.90 1423.80 51.39 o 0 14 0 605.39 560.32 82.02 o -7 15 0 595.40 704.62 46.15 o -6 15 0 1282.86 1310.76 49.96 o -5 15 0 48.11 129.38 41.49 o -4 15 0 476.44 542.93 45.00 o -3 15 0 1590.55 1450.09 49.16 o -2 15 0 544.31 530.97 49.55 o -1 15 0 125.53 127.71 51.10 o 0 15 0 246.40 291.08 73.20 o -8 16 0 3188.54 2965.03 113.48 o -7 16 0 360.44 379.85 48.67 o -6 16 0 363.17 366.54 41.79 o -5 16 0 505.97 509.63 42.47 o -4 16 0 13.14 66.27 46.11 o -3 16 0 436.34 430.92 51.26 o -2 16 0 736.90 695.05 47.90 o -1 16 0 1.39 28.44 48.79 o 0 16 0 199.79 182.84 60.97 o -8 17 0 345.31 349.72 45.48 o -7 17 0 577.19 598.72 48.76 o -6 17 0 1.81 33.33 42.43 o -5 17 0 345.43 330.07 44.48 o -4 17 0 702.81 640.31 47.26 o -3 17 0 212.07 165.66 46.94 o -2 17 0 43.30 65.86 51.03 o -1 17 0 115.92 211.73 51.13 o -9 18 0 613.35 643.75 58.65 o -8 18 0 242.75 224.10 41.79 o -7 18 0 3.95 15.08 48.22 o -6 18 0 226.77 204.88 44.17 o -5 18 0 57.43 28.48 47.96 o -4 18 0 44.92 13.06 51.00 o -3 18 0 278.94 281.11 48.08 o -9 19 0 1.01 -5.69 37.81 o -8 19 0 122.79 87.04 38.23 o -7 19 0 87.17 89.23 46.57 o -6 19 0 97.74 5.25 49.01 o 0 2 1 2423.10 2144.13 116.23 o 1 2 1 507.12 411.23 111.74 o -1 3 1 19389.94 21325.52 202.49 o 0 3 1 3654.53 3843.34 99.16 o 2 3 1 818.44 1215.45 214.18 o -1 4 1 8983.82 10007.77 303.39 o 0 4 1 20089.56 21223.67 149.78 o 1 4 1 1.44 -70.11 70.11 o 2 4 1 9998.11 9583.32 131.33 o 3 4 1 8133.01 8332.34 101.51 o -2 5 1 12593.56 13042.65 393.03 o -1 5 1 3769.64 4006.93 75.25 o 0 5 1 7312.94 6945.71 85.99 o 1 5 1 3776.28 3621.68 138.86 o 2 5 1 1602.76 1471.46 72.05 o 3 5 1 6553.66 6415.01 85.25 o 4 5 1 891.29 849.72 56.86 o -2 6 1 2774.19 2461.39 66.71 o -1 6 1 4549.62 4135.38 87.08 o 0 6 1 79.71 135.67 61.76 o 1 6 1 5494.92 5215.19 64.29 o 2 6 1 3794.47 3577.44 63.10 o 3 6 1 20.65 17.70 59.95 o 4 6 1 1608.05 1577.58 57.41 o 5 6 1 3277.50 3299.89 64.39 o -3 7 1 5394.12 5328.03 71.35 o -2 7 1 23.72 48.82 57.19 o -1 7 1 2322.13 2211.84 62.49 o 0 7 1 4201.11 4018.39 87.86 o 1 7 1 1424.68 1321.34 56.00 o 2 7 1 1435.53 1393.97 53.28 o 3 7 1 5676.61 5608.73 82.21 o 4 7 1 463.14 465.34 54.93 o 5 7 1 1241.38 1261.38 56.02 o 6 7 1 1538.45 1628.20 62.52 o -3 8 1 5509.29 5284.68 63.36 o -2 8 1 429.96 441.05 54.40 o -1 8 1 30.29 70.68 65.01 o 0 8 1 209.23 154.34 48.69 o 1 8 1 1916.50 1750.25 52.71 o 2 8 1 24.23 204.26 51.45 o 3 8 1 3893.80 3794.53 56.96 o 4 8 1 1474.10 1529.64 49.81 o 5 8 1 91.53 103.87 56.81 o 6 8 1 506.71 519.77 52.60 o 7 8 1 1579.49 1593.79 57.33 o -4 9 1 2769.75 2710.97 61.63 o -3 9 1 3937.56 3696.25 64.15 o -2 9 1 4051.62 3998.77 54.44 o -1 9 1 1180.08 1061.71 56.27 o 0 9 1 7.69 -5.29 60.00 o 1 9 1 2904.20 2832.58 55.72 o 2 9 1 2031.24 1970.17 60.04 o 3 9 1 324.00 363.77 49.60 o 4 9 1 91.85 173.75 52.45 o 5 9 1 31.04 88.81 44.70 o 6 9 1 1.44 16.69 40.70 o 7 9 1 1296.77 1307.16 52.76 o 8 9 1 1027.26 976.70 42.55 o -4 10 1 9594.58 9548.13 119.53 o -3 10 1 2974.56 2859.28 53.65 o -2 10 1 3.42 9.99 44.47 o -1 10 1 1023.66 1054.71 51.41 o 0 10 1 596.21 517.76 55.42 o 1 10 1 976.24 994.66 53.50 o 2 10 1 3184.85 3110.85 76.09 o 3 10 1 271.79 327.85 45.96 o 4 10 1 0.51 23.69 42.91 o 5 10 1 83.14 -17.29 48.67 o 6 10 1 392.51 462.08 46.88 o 7 10 1 3.34 20.92 47.84 o 8 10 1 271.99 185.82 46.50 o 9 10 1 93.76 43.38 43.01 o -5 11 1 1341.12 1450.21 58.58 o -4 11 1 215.99 259.52 45.62 o -3 11 1 3527.85 3558.43 54.97 o -2 11 1 2598.25 2553.59 58.59 o -1 11 1 3.09 -10.33 57.61 o 0 11 1 1828.54 1749.89 48.95 o 1 11 1 1770.96 1695.45 55.93 o 2 11 1 64.46 71.94 46.44 o 3 11 1 369.47 393.09 50.08 o 4 11 1 192.29 225.05 50.77 o 5 11 1 48.12 23.10 44.33 o 6 11 1 537.08 543.30 49.80 o 7 11 1 468.44 446.15 43.76 o 8 11 1 56.25 82.46 44.94 o -5 12 1 152.67 234.71 52.61 o -4 12 1 2544.27 2656.77 67.49 o -3 12 1 589.11 652.02 49.72 o -2 12 1 317.40 284.35 51.77 o -1 12 1 406.36 478.43 51.62 o 0 12 1 8.01 115.13 47.82 o 1 12 1 1008.16 999.28 52.48 o 2 12 1 2636.60 2620.17 58.02 o 3 12 1 55.54 45.61 46.44 o 4 12 1 788.92 708.23 48.01 o 5 12 1 174.72 200.70 47.03 o 6 12 1 0.45 -12.30 42.90 o 7 12 1 118.04 113.53 40.67 o -6 13 1 142.60 133.38 55.92 o -5 13 1 611.83 619.36 49.51 o -4 13 1 810.99 877.43 50.28 o -3 13 1 1914.88 1943.10 53.48 o -2 13 1 40.26 72.35 57.14 o -1 13 1 412.88 445.33 53.71 o 0 13 1 927.39 841.76 53.38 o 1 13 1 476.29 504.63 52.06 o 2 13 1 659.23 662.48 47.64 o 3 13 1 545.59 555.84 47.06 o 4 13 1 144.73 150.02 43.20 o 5 13 1 423.81 380.53 44.13 o 6 13 1 180.39 157.22 47.47 o -6 14 1 550.51 598.85 51.73 o -5 14 1 1611.54 1550.01 49.38 o -4 14 1 24.25 20.43 46.22 o -3 14 1 955.68 901.87 47.27 o -2 14 1 352.94 388.03 44.05 o -1 14 1 68.71 79.98 46.39 o 0 14 1 570.64 597.40 54.84 o 1 14 1 813.94 837.82 47.92 o 2 14 1 7.55 30.56 46.23 o 3 14 1 353.64 379.43 51.37 o 4 14 1 119.78 133.51 47.14 o -7 15 1 1626.15 1607.59 53.16 o -6 15 1 6.41 0.37 43.18 o -5 15 1 1078.91 1062.17 46.36 o -4 15 1 483.04 530.31 47.14 o -3 15 1 94.80 61.53 46.66 o -2 15 1 841.31 852.52 52.43 o -1 15 1 277.17 250.41 46.75 o 0 15 1 32.55 84.85 50.44 o 1 15 1 185.85 172.43 50.94 o 2 15 1 73.88 97.07 44.27 o 3 15 1 1.86 28.68 49.44 o -7 16 1 1108.88 1140.18 49.68 o -6 16 1 203.57 206.79 42.91 o -5 16 1 70.10 71.40 47.99 o -4 16 1 477.40 445.53 49.71 o -3 16 1 320.90 273.11 54.35 o -2 16 1 10.78 19.98 46.26 o -1 16 1 355.33 298.23 51.64 o 0 16 1 15.31 42.03 48.23 o 1 16 1 19.17 99.35 46.76 o -8 17 1 618.27 576.83 38.33 o -7 17 1 0.39 24.55 45.19 o -6 17 1 84.31 165.17 42.33 o -5 17 1 92.57 108.23 48.75 o -4 17 1 2.34 49.51 46.54 o -3 17 1 334.74 301.18 49.14 o -2 17 1 365.64 341.46 54.63 o -1 17 1 2.52 50.56 51.16 o -8 18 1 150.89 148.73 40.29 o -7 18 1 93.47 101.83 42.81 o -6 18 1 0.44 -0.36 48.25 o -5 18 1 255.90 242.44 46.73 o -4 18 1 486.03 452.16 50.13 o -3 18 1 112.19 71.37 53.69 o -9 19 1 354.52 316.74 40.60 o -8 19 1 59.85 48.68 39.09 o -7 19 1 102.99 62.65 41.95 o -6 19 1 153.15 110.77 51.82 o 0 1 2 60.97 290.16 126.78 o 1 1 2 1059.93 1039.36 155.41 o -1 2 2 23017.01 27321.48 695.92 o 0 2 2 712.83 711.91 99.24 o 1 2 2 4.67 -58.70 93.75 o 2 2 2 75.05 266.42 103.62 o -1 3 2 4541.87 4316.48 91.68 o 0 3 2 19420.35 20719.96 371.84 o 1 3 2 1510.46 1692.72 80.41 o 2 3 2 1414.44 1410.83 77.10 o 3 3 2 14194.66 14255.81 148.65 o -2 4 2 5564.35 4739.47 112.64 o -1 4 2 9608.31 10256.74 94.81 o 0 4 2 92.96 229.43 64.71 o 1 4 2 4826.89 4560.80 88.07 o 2 4 2 56.53 213.47 73.91 o 3 4 2 7319.45 7105.00 84.09 o 4 4 2 2888.03 2924.75 95.68 o -2 5 2 1075.05 1100.33 59.72 o -1 5 2 4169.46 3872.85 79.10 o 0 5 2 3802.42 3868.79 76.55 o 1 5 2 3810.66 3665.84 71.19 o 2 5 2 7680.05 7482.99 85.18 o 3 5 2 316.77 321.24 66.67 o 4 5 2 77.51 114.89 58.66 o 5 5 2 532.54 661.14 84.36 o -3 6 2 762.64 852.77 77.02 o -2 6 2 6136.30 5930.32 70.41 o -1 6 2 2170.73 2233.15 66.29 o 0 6 2 380.40 458.35 64.64 o 1 6 2 4.57 17.28 56.50 o 2 6 2 519.31 439.83 53.85 o 3 6 2 978.52 985.46 57.38 o 4 6 2 894.80 904.32 60.00 o 5 6 2 323.85 373.85 55.12 o 6 6 2 5635.82 5683.56 143.72 o -3 7 2 20.51 99.35 63.31 o -2 7 2 1336.96 1398.50 61.30 o -1 7 2 392.07 385.03 65.32 o 0 7 2 772.46 713.86 60.60 o 1 7 2 3249.88 3141.49 73.40 o 2 7 2 1074.91 1005.53 46.49 o 3 7 2 72.49 92.49 50.09 o 4 7 2 2360.23 2393.79 64.74 o 5 7 2 1400.32 1347.67 52.48 o 6 7 2 355.59 344.17 51.58 o 7 7 2 1425.70 1493.08 71.76 o -4 8 2 4942.40 5294.14 110.02 o -3 8 2 1021.26 1100.95 55.36 o -2 8 2 177.74 255.06 53.24 o -1 8 2 1758.09 1733.48 62.12 o 0 8 2 63.32 65.64 55.19 o 1 8 2 873.06 912.88 53.38 o 2 8 2 671.23 799.40 44.64 o 3 8 2 43.34 146.84 54.33 o 4 8 2 186.86 212.82 50.40 o 5 8 2 684.10 713.82 50.77 o 6 8 2 207.09 140.92 46.57 o 7 8 2 123.18 156.51 49.52 o 8 8 2 364.73 425.87 73.41 o -4 9 2 2783.77 2749.28 64.31 o -3 9 2 5422.83 5352.47 74.76 o -2 9 2 93.42 155.31 46.39 o -1 9 2 1408.62 1344.98 55.46 o 0 9 2 1822.65 1812.65 65.25 o 1 9 2 4.14 34.52 49.68 o 2 9 2 995.42 939.84 49.35 o 3 9 2 421.33 447.82 50.51 o 4 9 2 13.08 57.46 44.99 o 5 9 2 21.04 110.75 44.47 o 6 9 2 214.17 286.22 44.58 o 7 9 2 90.74 62.45 48.79 o 8 9 2 56.28 19.22 41.73 o 9 9 2 169.85 120.87 80.89 o -5 10 2 5745.05 5695.45 80.38 o -4 10 2 21.60 71.46 47.52 o -3 10 2 2411.46 2416.62 59.29 o -2 10 2 1222.04 1395.93 65.15 o -1 10 2 274.58 226.71 57.11 o 0 10 2 350.14 390.76 50.57 o 1 10 2 2872.33 2937.24 60.65 o 2 10 2 82.11 155.14 59.75 o 3 10 2 307.15 322.70 48.51 o 4 10 2 4.57 13.92 41.16 o 5 10 2 87.64 151.16 41.34 o 6 10 2 21.09 -16.61 38.40 o 7 10 2 616.52 599.40 42.36 o 8 10 2 95.26 157.71 46.49 o 9 10 2 20.10 3.76 42.06 o -5 11 2 1215.01 1196.59 53.59 o -4 11 2 1940.59 1997.84 62.78 o -3 11 2 352.52 297.51 42.90 o -2 11 2 439.32 413.18 54.97 o -1 11 2 545.71 653.80 52.51 o 0 11 2 1566.93 1531.08 53.81 o 1 11 2 471.44 527.73 51.24 o 2 11 2 1536.93 1609.54 53.17 o 3 11 2 203.61 213.97 51.65 o 4 11 2 4.19 6.25 42.72 o 5 11 2 267.17 240.19 42.66 o 6 11 2 195.95 194.24 45.87 o 7 11 2 127.96 83.11 44.85 o 8 11 2 202.44 148.84 41.14 o -6 12 2 26.39 41.83 72.69 o -5 12 2 30.03 136.70 49.17 o -4 12 2 72.74 81.28 49.34 o -3 12 2 435.19 487.75 57.40 o -2 12 2 863.32 845.62 54.92 o -1 12 2 5.08 56.45 53.27 o 0 12 2 1030.26 1027.93 52.78 o 1 12 2 699.76 692.73 53.39 o 2 12 2 25.02 10.24 49.16 o 3 12 2 351.17 399.50 49.10 o 4 12 2 0.84 66.96 45.94 o 5 12 2 361.78 346.58 43.31 o 6 12 2 648.85 635.31 45.45 o -6 13 2 7.34 72.32 46.53 o -5 13 2 745.30 838.68 48.28 o -4 13 2 900.35 863.14 47.46 o -3 13 2 50.92 158.34 54.19 o -2 13 2 311.29 306.29 53.48 o -1 13 2 7.06 10.04 49.55 o 0 13 2 305.65 294.15 51.27 o 1 13 2 907.14 939.84 52.48 o 2 13 2 492.69 519.06 60.91 o 3 13 2 141.98 75.64 51.23 o 4 13 2 182.55 190.13 47.00 o 5 13 2 4.33 -21.45 51.09 o -7 14 2 212.10 295.25 74.71 o -6 14 2 188.16 210.76 43.35 o -5 14 2 487.67 514.84 50.57 o -4 14 2 1929.98 2063.60 57.71 o -3 14 2 46.52 8.37 46.80 o -2 14 2 565.09 545.54 49.94 o -1 14 2 203.44 246.40 51.40 o 0 14 2 60.69 59.58 50.19 o 1 14 2 20.00 40.95 46.71 o 2 14 2 151.47 190.56 48.56 o 3 14 2 61.46 74.42 50.42 o 4 14 2 150.03 129.26 54.34 o -7 15 2 259.69 324.85 44.46 o -6 15 2 1198.79 1232.90 46.78 o -5 15 2 216.99 246.52 46.38 o -4 15 2 222.43 227.30 51.20 o -3 15 2 197.33 303.61 47.12 o -2 15 2 30.36 15.60 51.19 o -1 15 2 294.46 287.51 50.95 o 0 15 2 375.51 405.01 46.97 o 1 15 2 50.65 -1.39 46.54 o 2 15 2 38.56 38.15 46.85 o -8 16 2 364.17 405.53 58.05 o -7 16 2 14.03 28.66 41.59 o -6 16 2 132.84 163.32 43.10 o -5 16 2 151.87 189.03 51.12 o -4 16 2 27.03 44.52 48.55 o -3 16 2 48.96 101.89 50.17 o -2 16 2 307.15 321.30 44.95 o -1 16 2 78.68 81.09 53.46 o 0 16 2 38.66 91.45 44.93 o 1 16 2 91.55 104.00 47.19 o -8 17 2 141.31 165.47 38.98 o -7 17 2 208.03 197.34 42.99 o -6 17 2 75.74 100.95 38.86 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