#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180940 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202081.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_2202081_Fobs loop_ _publ_author_name 'Shi, He-Ping' 'Liu, Dian-Sheng' 'Huang, Shu-Ping' _publ_section_title ; [Benzyldimethyl(dimethylamino)silyl-\k^2^C,N](N,N,N,N-tetramethylenediamine-\k^2^N,N)lithium(I) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m319 _journal_page_last m321 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5333 _cell_length_b 14.7529 _cell_length_c 16.2408 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file na6222Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HS0168P in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 6774.03 6540.79 114.20 o 4 0 0 8.00 10.11 12.72 o 6 0 0 419.52 447.78 83.76 o 8 0 0 231.45 273.53 148.92 o 10 0 0 1.85 4.14 90.49 o 1 1 0 11421.87 11600.50 138.05 o 2 1 0 1034.02 1053.83 31.42 o 3 1 0 240.04 213.32 20.94 o 4 1 0 103.46 131.72 19.49 o 5 1 0 10.39 23.45 12.43 o 6 1 0 282.58 319.52 43.46 o 7 1 0 313.86 162.79 75.00 o 8 1 0 40.00 69.43 74.20 o 9 1 0 42.55 34.27 54.82 o 10 1 0 46.57 133.75 86.13 o 0 2 0 2739.38 2723.39 70.32 o 1 2 0 8326.25 8626.91 175.42 o 2 2 0 518.60 501.89 42.67 o 3 2 0 732.22 705.51 30.03 o 4 2 0 146.77 149.08 20.40 o 5 2 0 211.62 197.73 31.33 o 6 2 0 49.06 40.90 26.44 o 7 2 0 91.24 116.80 45.25 o 8 2 0 67.89 68.51 69.10 o 9 2 0 4.91 37.77 60.08 o 10 2 0 1.98 103.60 79.13 o 1 3 0 13.57 19.00 10.08 o 2 3 0 1838.08 1775.83 51.04 o 3 3 0 1.87 4.34 14.79 o 4 3 0 503.12 477.98 30.12 o 5 3 0 551.44 582.22 48.89 o 6 3 0 2.38 18.66 22.91 o 7 3 0 4.66 16.02 36.84 o 8 3 0 57.27 55.84 60.00 o 9 3 0 4.20 32.47 54.21 o 0 4 0 1841.39 1911.08 86.87 o 1 4 0 1025.04 1031.38 99.16 o 2 4 0 3378.35 3442.33 67.67 o 3 4 0 499.19 643.52 58.96 o 4 4 0 127.26 168.44 29.18 o 5 4 0 7.25 40.35 24.46 o 6 4 0 5.38 21.82 28.51 o 7 4 0 209.69 198.12 54.50 o 8 4 0 85.80 82.60 55.28 o 9 4 0 65.39 34.36 57.63 o 1 5 0 128.02 178.46 41.58 o 2 5 0 410.91 412.04 30.01 o 3 5 0 88.03 91.28 22.77 o 4 5 0 1.00 5.86 18.66 o 5 5 0 880.41 903.79 134.44 o 6 5 0 208.80 204.04 58.33 o 7 5 0 9.34 6.56 33.45 o 8 5 0 0.89 21.37 45.32 o 9 5 0 51.70 74.01 79.75 o 0 6 0 2145.42 2110.15 109.62 o 1 6 0 10.35 21.78 14.87 o 2 6 0 2276.88 2196.41 66.30 o 3 6 0 2715.15 2757.23 88.95 o 4 6 0 296.48 396.65 67.22 o 5 6 0 8.14 26.86 31.59 o 6 6 0 389.00 442.84 89.03 o 7 6 0 131.40 125.93 48.06 o 8 6 0 68.81 104.52 66.48 o 9 6 0 59.28 96.31 92.55 o 1 7 0 868.30 848.36 63.03 o 2 7 0 330.64 357.38 35.86 o 3 7 0 108.22 82.01 19.05 o 4 7 0 393.57 393.05 74.52 o 5 7 0 191.67 204.82 61.17 o 6 7 0 1.56 36.59 48.88 o 7 7 0 49.77 115.29 47.28 o 8 7 0 151.75 117.09 58.45 o 9 7 0 10.27 25.12 60.60 o 0 8 0 46.90 36.71 26.89 o 1 8 0 1371.62 1293.38 136.25 o 2 8 0 1816.29 1774.34 78.66 o 3 8 0 573.00 584.50 46.42 o 4 8 0 10.16 44.35 39.09 o 5 8 0 45.25 57.23 42.82 o 6 8 0 101.80 154.37 65.51 o 7 8 0 46.76 55.99 45.31 o 8 8 0 5.92 35.56 48.21 o 9 8 0 83.34 63.86 74.56 o 1 9 0 83.38 95.96 30.25 o 2 9 0 15.78 25.34 19.38 o 3 9 0 502.83 387.99 70.24 o 4 9 0 135.50 227.00 62.27 o 5 9 0 32.37 64.56 39.40 o 6 9 0 164.77 130.41 64.56 o 7 9 0 109.98 93.05 50.46 o 8 9 0 0.52 34.70 56.44 o 0 10 0 913.74 982.94 119.44 o 1 10 0 224.06 238.17 46.12 o 2 10 0 70.45 59.66 35.94 o 3 10 0 66.32 98.55 55.95 o 4 10 0 684.86 686.43 132.85 o 5 10 0 126.23 159.39 73.79 o 6 10 0 0.01 29.64 58.61 o 7 10 0 4.96 -5.52 59.26 o 8 10 0 53.05 78.51 89.96 o 1 11 0 8.82 33.13 25.68 o 2 11 0 236.82 247.29 52.74 o 3 11 0 417.64 369.00 106.15 o 4 11 0 27.25 95.56 55.69 o 5 11 0 8.79 57.43 61.33 o 6 11 0 52.43 81.67 75.52 o 7 11 0 5.61 69.82 76.85 o 0 12 0 202.92 125.65 65.67 o 1 12 0 238.51 236.58 54.40 o 2 12 0 31.16 70.21 56.45 o 3 12 0 131.77 175.71 74.97 o 4 12 0 25.15 78.43 63.00 o 5 12 0 11.35 -30.59 51.22 o 6 12 0 14.07 36.73 66.15 o 7 12 0 4.08 74.79 83.03 o 1 13 0 29.31 65.60 42.36 o 2 13 0 265.38 253.00 88.27 o 3 13 0 12.59 67.70 67.65 o 4 13 0 1.03 36.56 53.65 o 5 13 0 13.81 76.12 67.48 o 6 13 0 37.06 101.27 86.31 o 0 14 0 331.10 343.85 104.96 o 1 14 0 3.35 69.98 45.05 o 2 14 0 200.35 315.67 103.91 o 3 14 0 24.52 46.27 58.25 o 4 14 0 1.54 68.01 64.77 o 5 14 0 27.78 65.63 71.92 o 6 14 0 10.31 104.26 107.29 o 1 15 0 294.91 350.85 109.83 o 2 15 0 12.57 87.89 78.54 o 3 15 0 1.84 -10.86 60.84 o 4 15 0 2.90 65.99 66.36 o 5 15 0 26.37 306.47 105.60 o 0 16 0 9.90 10.86 74.97 o 1 16 0 102.70 120.38 81.26 o 2 16 0 133.21 205.00 97.99 o 3 16 0 59.11 235.26 110.75 o 4 16 0 1.10 119.40 82.65 o 1 17 0 15.37 79.98 90.46 o 2 17 0 61.80 159.62 99.68 o 1 0 1 3090.47 3050.05 44.51 o 2 0 1 4216.74 4175.97 62.42 o 3 0 1 135.81 174.72 19.83 o 4 0 1 2389.01 2617.55 110.08 o 5 0 1 141.09 142.79 23.56 o 6 0 1 85.36 82.43 29.73 o 7 0 1 6.63 14.18 46.71 o 8 0 1 219.33 170.26 87.45 o 9 0 1 48.11 46.41 62.51 o 10 0 1 114.11 179.22 102.59 o -10 1 1 6.81 83.90 57.39 o -9 1 1 9.63 33.05 60.60 o -8 1 1 34.80 49.46 52.33 o -7 1 1 199.13 205.51 81.15 o -6 1 1 136.92 157.84 32.46 o -5 1 1 1112.19 1165.04 49.67 o -4 1 1 782.96 739.23 35.48 o -3 1 1 1196.06 1235.15 39.97 o -2 1 1 2434.65 2430.24 50.31 o -1 1 1 3137.11 3382.23 70.97 o 0 1 1 0.04 -2.15 4.71 o 1 1 1 3113.78 3263.69 103.50 o 2 1 1 2422.41 2354.13 45.92 o 3 1 1 1206.51 1205.84 40.60 o 4 1 1 785.53 841.37 39.97 o 5 1 1 1112.10 1095.72 50.97 o 6 1 1 138.73 118.52 33.41 o 7 1 1 198.50 226.59 60.73 o 8 1 1 34.68 60.77 59.43 o 9 1 1 9.97 -12.57 46.05 o 10 1 1 7.04 119.59 79.63 o -10 2 1 1.82 43.21 70.06 o -9 2 1 283.69 234.49 104.81 o -8 2 1 52.14 81.66 64.19 o -7 2 1 157.16 218.94 60.36 o -6 2 1 9.56 33.26 26.33 o -5 2 1 417.53 382.49 42.22 o -4 2 1 173.45 228.38 23.80 o -3 2 1 816.27 749.45 94.77 o -2 2 1 586.45 524.67 37.85 o -1 2 1 8025.57 8347.62 143.61 o 0 2 1 3448.79 3774.93 184.33 o 1 2 1 8020.21 8171.60 188.07 o 2 2 1 591.93 554.49 39.20 o 3 2 1 807.38 805.78 32.92 o 4 2 1 174.70 195.29 22.46 o 5 2 1 419.31 408.98 36.17 o 6 2 1 10.12 21.15 24.69 o 7 2 1 158.10 167.62 56.70 o 8 2 1 51.17 95.74 67.06 o 9 2 1 281.35 203.60 95.39 o 10 2 1 1.77 103.75 82.64 o -9 3 1 90.04 68.04 68.28 o -8 3 1 1.75 15.55 48.22 o -7 3 1 6.00 17.24 34.09 o -6 3 1 259.45 219.13 47.08 o -5 3 1 43.60 53.49 20.61 o -4 3 1 121.04 123.47 25.53 o -3 3 1 999.61 1004.33 76.83 o -2 3 1 274.06 259.21 33.79 o -1 3 1 3370.37 3282.67 55.63 o 0 3 1 1397.29 1333.98 44.06 o 1 3 1 3353.04 3304.22 61.41 o 2 3 1 286.90 315.02 37.61 o 3 3 1 994.80 987.45 34.44 o 4 3 1 125.76 165.58 20.16 o 5 3 1 42.74 60.05 28.22 o 6 3 1 259.51 243.24 57.05 o 7 3 1 6.02 -17.57 32.87 o 8 3 1 1.63 40.63 51.66 o 9 3 1 91.09 61.96 62.94 o -9 4 1 25.59 70.24 71.69 o -8 4 1 67.64 38.28 52.14 o -7 4 1 83.17 131.44 50.48 o -6 4 1 731.42 762.28 105.82 o -5 4 1 241.04 288.04 40.24 o -4 4 1 778.62 844.24 69.09 o -3 4 1 413.38 388.70 51.27 o -2 4 1 1309.09 1303.28 47.57 o -1 4 1 30.38 58.71 16.52 o 0 4 1 719.11 700.83 38.02 o 1 4 1 29.13 33.20 13.26 o 2 4 1 1319.75 1416.71 53.51 o 3 4 1 411.79 369.56 33.31 o 4 4 1 771.41 797.60 38.14 o 5 4 1 245.77 272.54 55.97 o 6 4 1 736.33 637.32 88.90 o 7 4 1 80.71 91.22 40.71 o 8 4 1 65.06 19.80 39.85 o 9 4 1 25.30 48.33 64.37 o -9 5 1 1.61 43.15 61.87 o -8 5 1 85.54 106.44 65.48 o -7 5 1 228.47 274.53 64.85 o -6 5 1 741.16 675.49 79.16 o -5 5 1 25.90 61.45 27.74 o -4 5 1 29.91 56.81 25.62 o -3 5 1 117.61 111.21 32.71 o -2 5 1 254.34 283.45 26.02 o -1 5 1 1929.12 1946.53 91.84 o 0 5 1 1020.12 1005.11 49.90 o 1 5 1 1937.93 1932.70 67.45 o 2 5 1 251.62 249.83 25.89 o 3 5 1 111.52 111.13 24.27 o 4 5 1 30.75 64.21 27.47 o 5 5 1 26.22 92.07 32.10 o 6 5 1 736.49 542.72 111.59 o 7 5 1 229.23 169.33 52.80 o 8 5 1 86.66 123.37 59.40 o 9 5 1 1.62 52.28 61.18 o -9 6 1 57.04 115.13 83.84 o -8 6 1 42.98 30.90 53.25 o -7 6 1 528.30 619.84 112.27 o -6 6 1 42.46 54.46 40.62 o -5 6 1 654.25 707.54 78.52 o -4 6 1 575.47 519.42 70.20 o -3 6 1 900.50 959.25 77.27 o -2 6 1 375.60 425.52 34.45 o -1 6 1 1055.73 1053.74 53.98 o 0 6 1 495.83 530.06 56.10 o 1 6 1 1063.53 1076.88 56.29 o 2 6 1 372.71 410.05 35.76 o 3 6 1 899.21 967.09 45.05 o 4 6 1 583.65 595.30 78.84 o 5 6 1 645.16 547.24 81.53 o 6 6 1 44.20 19.67 42.17 o 7 6 1 533.17 414.11 85.80 o 8 6 1 41.66 32.11 48.62 o 9 6 1 56.99 121.99 70.16 o -9 7 1 31.15 77.58 69.81 o -8 7 1 114.70 116.89 56.73 o -7 7 1 30.67 61.86 45.22 o -6 7 1 65.25 52.67 37.98 o -5 7 1 512.89 492.39 71.54 o -4 7 1 651.01 542.06 78.39 o -3 7 1 78.12 97.79 35.48 o -2 7 1 521.29 470.36 39.21 o -1 7 1 630.99 624.15 52.10 o 0 7 1 1206.10 1213.09 65.59 o 1 7 1 627.94 743.23 82.99 o 2 7 1 525.45 484.63 43.13 o 3 7 1 77.23 97.59 20.57 o 4 7 1 651.88 737.45 90.22 o 5 7 1 509.69 493.71 84.90 o 6 7 1 62.91 60.80 47.83 o 7 7 1 31.24 86.71 57.23 o 8 7 1 115.58 115.53 54.15 o 9 7 1 31.64 97.13 68.18 o -9 8 1 73.37 124.77 73.27 o -8 8 1 89.89 118.56 56.58 o -7 8 1 191.69 188.94 62.47 o -6 8 1 466.93 455.66 79.77 o -5 8 1 48.06 61.02 41.86 o -4 8 1 15.84 31.15 35.37 o -3 8 1 453.82 463.54 51.25 o -2 8 1 454.37 485.02 133.21 o -1 8 1 163.99 243.44 40.67 o 0 8 1 165.02 140.97 33.01 o 1 8 1 162.65 200.21 36.27 o 2 8 1 455.35 456.61 67.74 o 3 8 1 458.20 492.15 54.74 o 4 8 1 16.84 47.62 35.58 o 5 8 1 47.39 61.90 45.25 o 6 8 1 462.96 416.75 90.35 o 7 8 1 192.11 198.88 71.62 o 8 8 1 90.84 83.00 53.53 o 9 8 1 72.59 70.66 74.09 o -8 9 1 63.05 115.91 88.68 o -7 9 1 56.83 146.31 67.51 o -6 9 1 31.19 82.22 50.99 o -5 9 1 83.75 114.26 70.22 o -4 9 1 334.22 266.38 87.56 o -3 9 1 768.07 801.00 131.61 o -2 9 1 170.70 174.50 36.81 o -1 9 1 857.20 889.67 73.52 o 0 9 1 167.56 211.81 41.88 o 1 9 1 860.00 887.31 74.25 o 2 9 1 170.47 224.32 40.54 o 3 9 1 764.29 744.79 68.99 o 4 9 1 336.70 317.60 69.53 o 5 9 1 87.07 75.48 49.49 o 6 9 1 30.77 23.10 48.94 o 7 9 1 56.52 100.85 63.99 o 8 9 1 62.90 87.27 57.18 o -8 10 1 100.10 135.14 94.13 o -7 10 1 41.92 135.30 86.81 o -6 10 1 138.65 171.72 86.35 o -5 10 1 82.32 256.66 104.19 o -4 10 1 70.31 106.67 114.01 o -3 10 1 190.16 248.40 80.87 o -2 10 1 81.20 77.82 30.39 o -1 10 1 669.13 612.42 68.71 o 0 10 1 128.05 131.89 37.04 o 1 10 1 666.02 581.17 68.06 o 2 10 1 79.65 90.13 28.34 o 3 10 1 187.74 243.61 93.85 o 4 10 1 71.48 90.84 55.24 o 5 10 1 83.49 126.77 67.52 o 6 10 1 137.65 154.34 82.63 o 7 10 1 41.51 42.37 72.48 o 8 10 1 100.51 140.19 74.35 o -7 11 1 32.29 54.38 70.74 o -6 11 1 14.58 66.26 71.66 o -5 11 1 95.71 104.25 72.08 o -4 11 1 108.80 168.19 70.30 o -3 11 1 298.88 284.42 92.93 o -2 11 1 508.46 532.64 83.26 o -1 11 1 415.61 375.92 66.18 o 0 11 1 20.94 60.74 29.88 o 1 11 1 420.59 447.34 65.76 o 2 11 1 510.88 565.40 84.02 o 3 11 1 303.58 252.55 83.35 o 4 11 1 108.91 190.94 69.28 o 5 11 1 93.77 63.46 62.21 o 6 11 1 13.86 43.58 68.13 o 7 11 1 33.10 87.10 77.85 o -7 12 1 37.07 71.53 86.87 o -6 12 1 16.64 100.77 79.17 o -5 12 1 16.38 11.25 57.48 o -4 12 1 66.10 128.61 72.84 o -3 12 1 33.50 69.34 52.41 o -2 12 1 93.95 125.66 51.69 o -1 12 1 307.00 332.34 63.91 o 0 12 1 196.40 301.20 65.23 o 1 12 1 307.47 333.07 65.03 o 2 12 1 92.02 109.41 43.74 o 3 12 1 32.65 101.77 62.88 o 4 12 1 64.87 92.45 64.35 o 5 12 1 15.60 36.25 57.00 o 6 12 1 17.01 95.54 77.87 o 7 12 1 37.86 100.87 85.47 o -6 13 1 0.76 6.22 78.57 o -5 13 1 109.93 100.16 78.14 o -4 13 1 37.72 67.05 56.48 o -3 13 1 15.38 96.24 56.62 o -2 13 1 264.88 424.28 113.84 o -1 13 1 46.45 97.25 46.01 o 0 13 1 228.39 189.00 56.62 o 1 13 1 44.72 81.41 42.73 o 2 13 1 264.91 229.11 90.08 o 3 13 1 16.05 93.85 65.81 o 4 13 1 38.55 128.49 77.30 o 5 13 1 109.74 146.25 76.03 o 6 13 1 0.58 65.27 79.31 o -6 14 1 23.88 184.96 91.95 o -5 14 1 6.58 80.32 68.75 o -4 14 1 100.14 103.24 70.81 o -3 14 1 13.14 114.64 75.31 o -2 14 1 53.14 106.28 65.08 o -1 14 1 139.40 129.86 60.61 o 0 14 1 90.96 109.98 47.25 o 1 14 1 138.92 186.17 58.98 o 2 14 1 53.32 163.47 81.44 o 3 14 1 12.59 62.02 68.54 o 4 14 1 98.07 137.84 81.20 o 5 14 1 6.84 109.37 80.79 o 6 14 1 24.81 155.41 97.61 o -5 15 1 12.94 121.91 101.34 o -4 15 1 1.02 31.05 62.68 o -3 15 1 132.49 227.03 98.22 o -2 15 1 18.57 56.46 65.73 o -1 15 1 299.55 325.59 93.40 o 0 15 1 12.11 91.24 49.18 o 1 15 1 301.31 392.10 118.54 o 2 15 1 17.93 88.03 66.27 o 3 15 1 133.62 219.89 94.89 o 4 15 1 1.13 33.76 68.64 o 5 15 1 12.67 152.51 80.43 o -4 16 1 7.06 125.51 110.91 o -3 16 1 74.30 170.04 95.01 o -2 16 1 89.45 152.76 92.50 o -1 16 1 10.63 85.05 76.02 o 0 16 1 3.65 73.85 67.44 o 1 16 1 10.81 108.79 83.17 o 2 16 1 89.87 101.79 90.93 o 3 16 1 74.67 171.50 93.77 o 4 16 1 6.68 174.65 96.17 o -2 17 1 75.07 113.26 102.74 o -1 17 1 77.06 93.03 86.13 o 0 17 1 213.77 221.99 136.25 o 1 17 1 77.10 89.59 80.08 o 2 17 1 74.52 137.11 91.18 o 0 0 2 67.17 72.39 21.72 o 1 0 2 2170.41 2098.13 103.93 o 2 0 2 10641.54 10560.98 142.77 o 3 0 2 51.10 71.04 14.38 o 4 0 2 422.95 404.97 32.52 o 5 0 2 344.87 315.66 34.10 o 6 0 2 495.09 466.72 57.54 o 7 0 2 28.37 53.74 35.58 o 8 0 2 13.34 50.10 78.08 o 9 0 2 4.70 50.85 68.71 o 10 0 2 12.08 80.51 70.75 o -10 1 2 58.26 158.55 93.59 o -9 1 2 30.51 104.38 70.36 o -8 1 2 87.26 100.03 66.80 o -7 1 2 163.93 221.73 84.94 o -6 1 2 201.85 184.06 35.62 o -5 1 2 42.68 63.79 18.29 o -4 1 2 8.32 10.21 10.44 o -3 1 2 372.90 393.65 27.08 o -2 1 2 393.17 392.02 39.55 o -1 1 2 2530.68 2521.57 65.81 o 0 1 2 5272.19 5536.10 91.76 o 1 1 2 2528.81 2494.73 47.44 o 2 1 2 397.95 380.36 20.90 o 3 1 2 367.79 354.89 24.47 o 4 1 2 7.24 22.22 11.00 o 5 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