#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012878.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_2012878_Fobs loop_ _publ_author_name 'Strohmann, Carsten' 'Schildbach, Daniel' _publ_section_title ; Bis{[diphenyl(piperidinomethyl)silyl]methyl}cadmium and -magnesium ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m447 _journal_page_last m449 _journal_volume 58 _journal_year 2002 _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 93.380 _cell_angle_gamma 90.000 _cell_length_a 27.2150 _cell_length_b 6.4100 _cell_length_c 19.5760 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file gd1214IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxs90 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.28 _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 4 0 0 1187.35 1164.89 53.93 o 6 0 0 19503.99 17391.49 446.37 o 8 0 0 1233.01 1250.50 40.76 o 10 0 0 4784.31 3849.43 55.75 o 12 0 0 25993.20 24522.67 145.48 o 14 0 0 3918.48 4115.58 59.92 o 16 0 0 4788.04 5145.12 112.58 o 18 0 0 12901.60 13655.15 453.52 o 20 0 0 275.27 424.77 56.48 o 22 0 0 27.25 85.03 39.39 o 24 0 0 1566.30 1532.34 52.81 o 26 0 0 113.24 153.64 34.73 o 28 0 0 7043.30 7921.74 453.64 o 30 0 0 79.16 91.73 50.73 o 32 0 0 453.02 562.71 68.84 o 1 1 0 48475.14 46838.06 445.75 o 3 1 0 2398.18 1982.93 67.95 o 5 1 0 13368.97 11601.22 548.34 o 7 1 0 6248.43 5750.68 287.32 o 9 1 0 2387.39 2258.59 57.18 o 11 1 0 10181.68 9695.68 128.01 o 13 1 0 5943.82 6143.57 231.38 o 15 1 0 790.61 633.46 42.68 o 17 1 0 2018.57 2238.37 94.67 o 19 1 0 353.54 341.92 28.07 o 21 1 0 719.09 749.25 29.87 o 23 1 0 311.58 289.79 24.59 o 25 1 0 27.28 62.18 19.47 o 27 1 0 134.83 159.56 28.92 o 29 1 0 3.82 28.25 25.65 o 31 1 0 421.47 435.53 45.64 o 33 1 0 338.75 291.85 40.70 o 0 2 0 3357.32 3496.00 100.49 o 2 2 0 182.92 150.51 35.69 o 4 2 0 750.05 698.48 39.24 o 6 2 0 4138.84 3829.35 144.87 o 8 2 0 2077.45 1580.82 40.90 o 10 2 0 12628.73 11301.46 398.89 o 12 2 0 2976.85 3157.83 243.43 o 14 2 0 4750.68 5214.89 380.07 o 16 2 0 16.87 12.05 27.82 o 18 2 0 5773.58 5267.48 177.71 o 20 2 0 2977.52 2792.16 75.49 o 22 2 0 1898.02 1716.21 58.16 o 24 2 0 152.37 193.46 24.28 o 26 2 0 67.62 127.46 32.28 o 28 2 0 5059.56 4853.30 178.83 o 30 2 0 5.12 32.52 39.17 o 32 2 0 171.49 185.52 36.14 o 1 3 0 8484.86 8959.74 161.77 o 3 3 0 5217.04 6067.31 103.58 o 5 3 0 547.25 644.77 33.41 o 7 3 0 1849.04 1812.37 55.40 o 9 3 0 4318.00 3497.28 249.33 o 11 3 0 186.79 168.21 37.58 o 13 3 0 1022.49 1188.13 49.28 o 15 3 0 1391.48 1373.99 88.48 o 17 3 0 7.65 -12.88 39.22 o 19 3 0 7696.62 7632.74 131.58 o 21 3 0 86.68 117.62 30.85 o 23 3 0 11.52 91.16 42.21 o 25 3 0 454.18 480.79 31.23 o 27 3 0 1429.10 1274.59 55.54 o 29 3 0 47.34 58.88 53.03 o 31 3 0 0.38 -1.78 49.10 o 0 4 0 1255.69 1312.32 65.83 o 2 4 0 2949.38 3612.57 65.98 o 4 4 0 31.95 36.95 51.69 o 6 4 0 58.88 101.70 43.42 o 8 4 0 8032.66 7979.38 146.49 o 10 4 0 172.22 116.41 35.45 o 12 4 0 115.86 119.99 38.80 o 14 4 0 110.82 65.16 32.56 o 16 4 0 609.53 517.87 40.06 o 18 4 0 7.02 19.52 35.84 o 20 4 0 2100.34 2397.59 172.57 o 22 4 0 1597.28 1599.89 98.25 o 24 4 0 1.77 -20.15 37.45 o 26 4 0 8.63 -15.90 37.86 o 28 4 0 32.43 47.41 38.43 o 1 5 0 4736.09 5627.00 85.49 o 3 5 0 2240.65 2326.65 66.81 o 5 5 0 410.52 394.77 50.40 o 7 5 0 1099.63 1011.85 49.57 o 9 5 0 8005.43 7669.91 242.09 o 11 5 0 1277.22 1111.08 44.55 o 13 5 0 928.08 964.31 48.89 o 15 5 0 36.75 44.24 41.41 o 17 5 0 1804.88 1747.04 104.27 o 19 5 0 1581.95 1511.79 132.09 o 21 5 0 73.68 21.11 45.06 o 23 5 0 876.76 974.75 50.48 o 25 5 0 561.59 487.12 69.94 o 0 6 0 446.61 628.30 77.10 o 2 6 0 0.10 38.28 57.88 o 4 6 0 398.11 367.53 69.03 o 6 6 0 303.71 302.20 50.41 o 8 6 0 371.81 278.41 52.52 o 10 6 0 976.74 866.27 60.28 o 12 6 0 314.34 363.61 71.38 o 14 6 0 15.30 11.99 37.16 o 16 6 0 517.36 547.60 48.38 o 18 6 0 6.58 -16.49 44.44 o 20 6 0 17.56 -8.66 43.15 o 1 7 0 221.16 224.21 52.65 o 3 7 0 310.83 262.76 55.96 o 5 7 0 640.06 573.39 56.71 o 7 7 0 17.25 3.86 36.62 o 9 7 0 28.34 46.18 57.11 o 11 7 0 390.23 346.01 65.52 o 13 7 0 963.94 857.06 69.18 o 15 7 0 831.11 635.24 69.77 o -33 1 1 977.27 945.84 48.42 o -31 1 1 138.62 220.14 36.52 o -29 1 1 2132.63 2090.54 69.10 o -27 1 1 4126.75 4214.72 74.25 o -25 1 1 587.15 577.30 29.31 o -23 1 1 713.21 633.01 26.55 o -21 1 1 935.01 996.31 36.82 o -19 1 1 4413.37 4383.67 222.32 o -17 1 1 106.48 71.75 21.53 o -15 1 1 270.88 241.75 17.09 o -13 1 1 5689.96 5337.03 196.39 o -11 1 1 8.30 0.85 24.91 o -9 1 1 3695.91 3293.24 61.34 o -7 1 1 4844.28 4804.65 199.90 o -5 1 1 2347.81 2160.49 109.70 o -3 1 1 7130.59 6577.33 318.93 o -1 1 1 3073.58 3154.01 80.15 o 1 1 1 70373.67 73622.07 973.37 o 3 1 1 1127.73 1021.75 67.89 o 5 1 1 12691.60 11249.22 696.79 o 7 1 1 9405.70 9267.58 504.57 o 9 1 1 2827.24 2370.03 86.13 o 11 1 1 7420.74 6155.05 152.97 o 13 1 1 2439.77 2249.41 75.95 o 15 1 1 13.37 45.64 13.91 o 17 1 1 11371.59 11828.20 342.53 o 19 1 1 12711.44 12306.24 467.39 o 21 1 1 2607.78 2487.12 95.42 o 23 1 1 323.24 321.52 20.80 o 25 1 1 70.88 104.86 27.31 o 27 1 1 885.16 944.34 46.78 o 29 1 1 3246.42 3494.48 70.25 o 31 1 1 1120.80 1298.94 40.31 o 33 1 1 62.03 -13.53 49.52 o -32 2 1 621.46 547.94 39.87 o -30 2 1 57.44 91.82 34.81 o -28 2 1 111.39 149.94 28.14 o -26 2 1 551.13 499.21 29.85 o -24 2 1 679.34 596.34 32.28 o -22 2 1 781.27 742.83 26.17 o -20 2 1 1795.01 1642.42 56.93 o -18 2 1 2085.18 2072.43 83.58 o -16 2 1 2245.66 2259.69 110.82 o -14 2 1 8724.38 8910.38 680.76 o -12 2 1 1096.05 884.29 82.75 o -10 2 1 2576.11 2608.88 178.08 o -8 2 1 5807.55 5551.05 128.10 o -6 2 1 3216.26 3254.10 133.79 o -4 2 1 1510.67 1487.19 46.98 o -2 2 1 1439.57 1492.05 52.22 o 0 2 1 315.08 263.26 42.08 o 2 2 1 231.13 208.99 39.45 o 4 2 1 981.01 974.92 40.06 o 6 2 1 5804.39 5381.84 440.82 o 8 2 1 11489.61 10624.01 432.40 o 10 2 1 2788.51 2473.93 69.46 o 12 2 1 1170.58 1104.53 72.18 o 14 2 1 71.46 6.32 28.44 o 16 2 1 1306.99 1310.68 42.12 o 18 2 1 3653.40 3580.41 190.33 o 20 2 1 12260.67 11005.22 328.69 o 22 2 1 576.42 504.82 26.49 o 24 2 1 63.08 82.98 24.30 o 26 2 1 901.43 904.21 29.16 o 28 2 1 46.89 55.49 26.73 o 30 2 1 38.91 49.03 32.25 o 32 2 1 232.54 204.11 36.93 o -31 3 1 256.41 165.75 36.19 o -29 3 1 2189.95 2268.06 231.07 o -27 3 1 3042.67 2790.49 158.48 o -25 3 1 79.19 60.39 32.65 o -23 3 1 177.56 213.02 28.88 o -21 3 1 488.81 390.12 27.89 o -19 3 1 862.98 836.00 36.30 o -17 3 1 3950.67 4017.67 231.17 o -15 3 1 149.86 157.96 43.16 o -13 3 1 741.86 884.94 40.90 o -11 3 1 351.25 312.96 36.82 o -9 3 1 1478.56 1187.85 36.82 o -7 3 1 1440.42 1148.90 42.95 o -5 3 1 355.68 367.16 31.62 o -3 3 1 1482.74 1550.33 49.56 o -1 3 1 7858.44 8198.22 106.26 o 1 3 1 877.58 712.66 41.83 o 3 3 1 24.01 30.96 30.92 o 5 3 1 276.53 253.90 31.55 o 7 3 1 4479.28 4500.80 54.17 o 9 3 1 1525.15 1211.87 62.23 o 11 3 1 2944.86 2832.16 153.03 o 13 3 1 1571.38 1884.49 48.20 o 15 3 1 64.89 60.74 31.09 o 17 3 1 3008.27 3066.44 106.48 o 19 3 1 42.63 19.49 26.74 o 21 3 1 2076.00 1958.26 70.29 o 23 3 1 363.09 335.85 36.53 o 25 3 1 2029.34 1951.84 38.70 o 27 3 1 633.10 548.24 36.25 o 29 3 1 2236.05 2079.56 60.51 o -28 4 1 3402.79 3464.33 182.13 o -26 4 1 839.09 943.62 51.97 o -24 4 1 511.96 518.30 38.97 o -22 4 1 86.11 110.67 42.12 o -20 4 1 113.94 144.13 49.82 o -18 4 1 1783.81 1963.26 75.69 o -16 4 1 830.43 846.44 43.19 o -14 4 1 1403.46 1196.83 65.38 o -12 4 1 539.37 502.14 46.57 o -10 4 1 1657.63 1575.03 45.27 o -8 4 1 444.30 414.29 40.87 o -6 4 1 1024.40 931.40 44.84 o -4 4 1 3634.73 4046.05 74.94 o -2 4 1 370.66 526.52 56.34 o 0 4 1 7156.30 8417.69 155.66 o 2 4 1 1311.85 1399.18 52.97 o 4 4 1 618.92 793.72 60.58 o 6 4 1 6549.95 6665.38 173.18 o 8 4 1 151.68 89.07 39.49 o 10 4 1 1988.46 1771.26 69.35 o 12 4 1 683.24 647.80 40.74 o 14 4 1 2023.15 1939.76 98.90 o 16 4 1 1219.38 1144.98 46.92 o 18 4 1 4074.29 3615.45 107.05 o 20 4 1 1107.53 1133.39 65.62 o 22 4 1 184.20 176.95 34.34 o 24 4 1 1447.07 1378.59 47.17 o 26 4 1 0.02 37.42 41.94 o 28 4 1 2812.18 2683.69 160.93 o -25 5 1 305.20 170.55 64.65 o -23 5 1 818.77 1090.96 78.57 o -21 5 1 123.15 112.59 31.13 o -19 5 1 66.59 35.06 33.51 o -17 5 1 5.49 -7.08 36.33 o -15 5 1 79.76 52.36 39.01 o -13 5 1 1244.19 969.75 50.67 o -11 5 1 6.91 -28.40 31.44 o -9 5 1 91.75 71.60 49.43 o -7 5 1 5374.24 5114.81 76.29 o -5 5 1 1679.90 1676.44 61.51 o -3 5 1 474.95 493.35 51.23 o -1 5 1 2587.00 2800.79 61.04 o 1 5 1 476.15 431.47 50.74 o 3 5 1 60.10 60.61 54.04 o 5 5 1 400.59 425.10 65.68 o 7 5 1 7.29 20.64 46.87 o 9 5 1 3737.32 3880.17 148.44 o 11 5 1 758.93 697.92 48.27 o 13 5 1 426.99 423.22 38.18 o 15 5 1 909.84 879.55 43.76 o 17 5 1 4.01 -8.59 38.15 o 19 5 1 483.94 435.22 66.44 o 21 5 1 0.07 5.93 30.51 o 23 5 1 860.64 905.25 89.85 o 25 5 1 18.76 79.11 53.10 o -20 6 1 6.57 11.93 46.11 o -18 6 1 1777.30 1708.25 90.05 o -16 6 1 552.23 483.49 52.19 o -14 6 1 1363.22 1488.49 96.29 o -12 6 1 505.29 540.47 50.51 o -10 6 1 2162.59 2146.80 105.56 o -8 6 1 1043.28 1019.26 56.02 o -6 6 1 142.07 228.64 54.54 o -4 6 1 30.62 103.93 68.07 o -2 6 1 2500.70 2987.14 79.23 o 0 6 1 2853.88 3400.55 136.87 o 2 6 1 242.21 406.54 63.87 o 4 6 1 165.74 272.43 62.90 o 6 6 1 746.37 939.86 56.17 o 8 6 1 4.98 10.82 48.74 o 10 6 1 5161.74 5563.12 266.11 o 12 6 1 1583.33 1654.23 65.60 o 14 6 1 216.82 223.01 41.82 o 16 6 1 106.70 52.04 46.06 o 18 6 1 685.27 626.85 60.98 o 20 6 1 484.19 452.17 56.48 o -15 7 1 120.82 -24.48 59.97 o -13 7 1 2819.92 2480.09 69.53 o -11 7 1 303.57 198.83 61.98 o -9 7 1 421.52 488.17 70.18 o -7 7 1 2.25 13.72 36.28 o -5 7 1 572.17 537.84 56.71 o -3 7 1 4.25 104.50 52.85 o -1 7 1 63.19 5.53 52.13 o 1 7 1 22.33 64.27 43.25 o 3 7 1 133.11 212.41 59.59 o 5 7 1 884.21 858.26 55.59 o 7 7 1 25.76 58.51 47.56 o 9 7 1 2025.63 2202.13 80.51 o 11 7 1 2147.44 2073.80 79.93 o 13 7 1 350.75 383.70 78.60 o 15 7 1 846.39 851.23 65.69 o -32 0 2 3941.16 4504.11 318.79 o -30 0 2 230.69 229.64 43.38 o -28 0 2 8630.21 9576.98 300.08 o -26 0 2 268.91 284.51 34.98 o -24 0 2 1391.38 1295.57 45.12 o -22 0 2 10434.97 10530.06 348.33 o -20 0 2 1301.27 1224.45 53.31 o -18 0 2 12284.88 12021.19 197.44 o -16 0 2 5.11 -6.87 30.52 o -14 0 2 2684.98 2469.23 41.29 o -12 0 2 4.80 6.23 32.83 o -10 0 2 2623.25 2324.40 41.78 o -8 0 2 2953.85 3147.64 53.93 o -6 0 2 20491.13 19561.62 183.98 o -4 0 2 4314.83 3436.11 73.71 o -2 0 2 171.22 233.45 37.37 o 2 0 2 16935.68 16215.86 336.19 o 4 0 2 4309.67 3791.56 78.76 o 8 0 2 23158.89 21781.77 338.51 o 10 0 2 14472.14 13377.66 91.69 o 12 0 2 13248.18 12816.19 85.05 o 14 0 2 315.80 268.31 26.92 o 16 0 2 13.38 56.31 35.48 o 18 0 2 13492.27 14533.46 84.11 o 20 0 2 4095.71 4093.72 130.90 o 22 0 2 442.08 478.04 35.44 o 24 0 2 617.25 600.33 32.86 o 26 0 2 181.42 294.99 74.07 o 28 0 2 1230.39 1579.06 57.89 o 30 0 2 2333.86 2722.70 90.23 o 32 0 2 3187.90 3931.16 104.61 o -33 1 2 15.65 41.37 39.73 o -31 1 2 357.41 446.97 49.43 o -29 1 2 5.54 20.07 28.85 o -27 1 2 96.33 141.19 30.48 o -25 1 2 917.46 876.07 27.24 o -23 1 2 1265.04 1193.28 47.83 o -21 1 2 3075.22 3134.42 128.69 o -19 1 2 0.19 22.20 27.05 o -17 1 2 1109.60 1121.12 42.00 o -15 1 2 141.90 134.44 16.14 o -13 1 2 1667.08 1417.98 56.52 o -11 1 2 1881.37 1628.53 51.57 o -9 1 2 389.70 366.88 27.67 o -7 1 2 3.37 -10.29 29.83 o -5 1 2 11835.09 11585.47 767.87 o -3 1 2 16645.93 15749.79 918.42 o -1 1 2 22633.40 22699.69 255.22 o 1 1 2 195.43 196.18 55.73 o 3 1 2 11202.05 10525.64 292.39 o 5 1 2 106.67 120.87 38.96 o 7 1 2 28255.16 28332.33 1544.06 o 9 1 2 0.83 1.37 17.78 o 11 1 2 49.29 44.24 20.46 o 13 1 2 4292.10 4296.37 113.27 o 15 1 2 2678.10 2614.78 69.15 o 17 1 2 0.21 2.10 26.75 o 19 1 2 2725.65 2592.54 79.75 o 21 1 2 4017.59 4134.88 161.83 o 23 1 2 112.23 127.10 21.87 o 25 1 2 265.89 276.38 35.42 o 27 1 2 5.61 9.37 31.80 o 29 1 2 27.00 71.84 31.66 o 31 1 2 28.51 19.27 43.82 o -32 2 2 184.97 155.71 39.28 o -30 2 2 228.69 251.51 38.24 o -28 2 2 2502.72 2630.69 117.76 o -26 2 2 1421.54 1373.92 72.86 o -24 2 2 2652.86 2633.20 172.39 o -22 2 2 241.67 214.87 31.27 o -20 2 2 4291.18 4200.22 206.27 o -18 2 2 5160.59 4755.94 166.26 o -16 2 2 45.94 37.83 24.06 o -14 2 2 24.25 17.21 27.07 o -12 2 2 41.70 46.31 18.94 o -10 2 2 5773.69 5062.07 187.89 o -8 2 2 25417.17 24054.22 708.90 o -6 2 2 16592.90 15678.03 629.94 o -4 2 2 3369.03 3487.90 60.17 o -2 2 2 13.84 5.05 32.60 o 0 2 2 7807.64 7951.18 165.41 o 2 2 2 138.22 125.89 40.88 o 4 2 2 2413.82 2598.45 53.91 o 6 2 2 7306.39 6943.47 509.46 o 8 2 2 20.04 18.88 27.67 o 10 2 2 5306.59 4480.49 92.84 o 12 2 2 937.97 552.80 45.08 o 14 2 2 228.70 209.45 31.26 o 16 2 2 2170.27 2166.74 105.79 o 18 2 2 348.25 339.90 26.06 o 20 2 2 28.02 40.99 24.15 o 22 2 2 78.32 60.46 23.12 o 24 2 2 1249.47 1376.57 46.68 o 26 2 2 0.02 -7.94 36.10 o 28 2 2 1121.61 1066.79 47.52 o 30 2 2 975.32 902.74 68.34 o 32 2 2 0.16 -29.60 38.30 o -31 3 2 2300.91 1957.28 148.81 o -29 3 2 622.32 491.06 39.73 o -27 3 2 195.05 202.24 29.67 o -25 3 2 4.82 -10.10 36.50 o -23 3 2 115.14 149.24 33.99 o -21 3 2 396.24 405.79 32.08 o -19 3 2 3935.49 3671.00 178.35 o -17 3 2 1330.37 1214.10 50.06 o -15 3 2 110.50 124.10 37.70 o -13 3 2 4630.85 5190.15 184.63 o -11 3 2 2023.13 2435.86 78.71 o -9 3 2 4608.68 4201.56 221.06 o -7 3 2 1824.45 1843.53 74.58 o -5 3 2 1370.87 1363.90 50.70 o -3 3 2 2140.67 2225.98 68.69 o -1 3 2 0.85 11.60 28.70 o 1 3 2 2715.45 2489.06 72.83 o 3 3 2 84.81 127.08 35.62 o 5 3 2 7160.10 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