#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:12 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180797 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012877.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_2012877_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 94.060 _cell_angle_gamma 90.000 _cell_length_a 27.2770 _cell_length_b 6.4390 _cell_length_c 19.6750 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file gd1214Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxs90 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.58 _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 8 0 0 7315.65 6038.29 376.28 o 10 0 0 34339.81 32002.13 2228.72 o 12 0 0 65895.85 70157.25 6123.87 o 14 0 0 23429.33 25375.15 2496.58 o 16 0 0 21128.78 21397.93 2439.63 o 18 0 0 32010.08 33749.95 2820.40 o 20 0 0 2245.13 2188.49 235.42 o 22 0 0 4020.74 5067.66 410.14 o 24 0 0 1060.34 1393.97 81.76 o 26 0 0 6257.10 7790.52 601.29 o 28 0 0 14109.15 18958.85 1472.47 o 30 0 0 1827.75 2236.98 177.24 o 3 1 0 25.44 133.08 47.87 o 5 1 0 4008.88 4577.11 243.39 o 7 1 0 16489.48 15324.31 509.52 o 9 1 0 54.14 309.16 50.50 o 11 1 0 1646.16 1877.90 72.04 o 13 1 0 722.21 826.09 50.60 o 15 1 0 3630.06 3274.08 147.28 o 17 1 0 181.94 215.83 41.08 o 19 1 0 327.54 267.26 47.83 o 21 1 0 3746.09 3709.05 322.62 o 23 1 0 2267.79 2004.22 194.22 o 25 1 0 631.16 564.74 46.79 o 27 1 0 270.12 263.73 41.90 o 29 1 0 438.36 409.83 51.00 o 31 1 0 1004.84 1128.34 69.00 o 33 1 0 585.26 722.03 100.01 o 2 2 0 8751.22 8342.83 197.96 o 4 2 0 13743.70 13749.13 269.09 o 6 2 0 25789.01 26680.07 888.87 o 8 2 0 21236.12 21266.11 993.83 o 10 2 0 33885.80 34378.08 3219.62 o 12 2 0 70.75 239.39 33.81 o 14 2 0 89.86 175.99 35.77 o 16 2 0 4750.65 5035.55 245.67 o 18 2 0 16292.98 15539.11 136.04 o 20 2 0 11531.56 10448.00 565.65 o 22 2 0 7287.98 6727.00 573.89 o 24 2 0 1397.58 1453.06 59.87 o 26 2 0 1822.53 1504.15 77.21 o 28 2 0 8824.84 7864.58 98.53 o 30 2 0 664.77 514.21 47.14 o 32 2 0 472.44 371.95 54.95 o 1 3 0 786.06 673.36 38.21 o 3 3 0 30654.71 31953.97 477.71 o 5 3 0 5975.27 5358.06 122.39 o 7 3 0 2741.07 2492.95 50.69 o 9 3 0 1088.76 1209.03 43.95 o 11 3 0 5656.65 5784.56 363.80 o 13 3 0 12487.92 12403.78 1303.00 o 15 3 0 12282.34 13412.96 1980.19 o 17 3 0 4529.53 4415.71 260.17 o 19 3 0 13.63 27.74 33.51 o 21 3 0 5913.16 6003.68 337.14 o 23 3 0 3605.71 3779.66 193.45 o 25 3 0 3930.19 3791.04 127.70 o 27 3 0 366.41 281.25 41.83 o 29 3 0 1551.44 1483.14 114.18 o 31 3 0 1761.16 1832.47 143.34 o 0 4 0 2115.23 2076.13 59.03 o 2 4 0 3937.89 4004.47 52.80 o 4 4 0 13.35 33.31 28.37 o 6 4 0 66.41 197.13 27.62 o 8 4 0 5770.93 5781.81 85.37 o 10 4 0 285.34 232.04 26.43 o 12 4 0 33.79 31.85 27.74 o 14 4 0 356.53 349.52 34.03 o 16 4 0 1453.81 1324.47 183.03 o 18 4 0 325.19 410.82 58.64 o 20 4 0 2352.21 2297.98 63.97 o 22 4 0 1079.24 964.46 49.34 o 24 4 0 3.06 14.08 47.02 o 26 4 0 220.97 101.02 39.57 o 28 4 0 509.83 461.71 54.49 o 30 4 0 403.55 383.29 55.89 o 1 5 0 2016.08 1887.13 35.94 o 3 5 0 3338.70 3262.54 85.52 o 5 5 0 12300.62 11811.79 85.11 o 7 5 0 12426.53 12068.92 187.92 o 9 5 0 68.48 85.33 24.21 o 11 5 0 2663.35 2653.59 90.44 o 13 5 0 10170.42 11285.23 573.35 o 15 5 0 4841.89 5425.65 410.13 o 17 5 0 884.52 1229.30 110.07 o 19 5 0 860.96 1076.58 143.19 o 21 5 0 2715.62 2766.98 59.04 o 23 5 0 5151.68 5036.04 75.22 o 25 5 0 3000.14 3054.79 407.54 o 27 5 0 249.01 162.06 65.72 o 0 6 0 581.05 630.89 43.30 o 2 6 0 262.62 243.61 26.32 o 4 6 0 1599.98 1837.71 40.69 o 6 6 0 437.87 504.67 30.21 o 8 6 0 1413.37 1440.08 35.36 o 10 6 0 1451.35 1530.20 86.74 o 12 6 0 12.69 29.12 32.86 o 14 6 0 340.77 337.50 32.51 o 16 6 0 52.87 73.38 27.02 o 18 6 0 620.97 625.60 59.42 o 20 6 0 619.90 772.56 111.22 o 22 6 0 59.71 -5.91 43.82 o 1 7 0 997.37 1087.84 34.26 o 3 7 0 3134.93 3146.99 124.84 o 5 7 0 3705.81 3538.17 61.77 o 7 7 0 1154.40 1218.57 69.49 o 9 7 0 651.18 561.21 29.17 o 11 7 0 486.80 584.41 44.47 o 13 7 0 3429.52 4141.23 297.69 o 15 7 0 3060.78 3470.16 205.28 o 17 7 0 339.87 315.58 47.38 o 0 8 0 919.41 987.65 59.94 o 2 8 0 1106.21 1150.57 54.72 o 4 8 0 500.99 597.45 40.59 o 6 8 0 68.82 78.50 37.82 o 8 8 0 1450.08 1613.90 169.92 o -33 1 1 195.07 209.07 53.65 o -31 1 1 513.17 533.19 46.79 o -29 1 1 4822.62 4901.74 443.53 o -27 1 1 11958.56 11507.48 839.76 o -25 1 1 7214.38 6887.57 793.91 o -23 1 1 1011.45 938.66 79.28 o -21 1 1 6050.44 5808.86 577.59 o -19 1 1 14524.95 13211.59 1354.83 o -17 1 1 7571.55 6778.84 505.92 o -15 1 1 4941.81 4516.14 341.04 o -13 1 1 631.76 599.48 62.34 o -11 1 1 10951.19 9430.26 720.60 o -9 1 1 27801.37 26241.57 3533.22 o -7 1 1 35086.46 32403.42 3737.19 o -5 1 1 29277.17 28456.26 3271.26 o -3 1 1 2202.97 2115.97 104.93 o 3 1 1 7605.24 7095.36 177.64 o 5 1 1 48.40 1177.79 147.81 o 7 1 1 45971.34 43560.11 296.59 o 11 1 1 35459.84 32758.94 237.24 o 13 1 1 18234.94 17406.96 175.24 o 15 1 1 6257.83 6060.46 103.47 o 17 1 1 30898.10 29986.42 215.65 o 19 1 1 27733.95 25549.80 192.37 o 21 1 1 11885.44 11025.64 164.94 o 23 1 1 5573.54 5341.49 184.34 o 25 1 1 2697.52 2906.45 75.91 o 27 1 1 6932.16 6773.90 103.44 o 29 1 1 7011.26 6839.75 114.47 o 31 1 1 3018.78 3443.55 234.40 o 33 1 1 527.22 588.40 57.59 o -32 2 1 1690.27 1611.52 124.45 o -30 2 1 1493.17 1388.03 180.42 o -28 2 1 2169.86 1979.65 141.16 o -26 2 1 651.17 651.99 43.91 o -24 2 1 805.78 858.23 59.06 o -22 2 1 6778.96 6015.13 83.10 o -20 2 1 983.20 957.93 67.25 o -18 2 1 373.78 280.40 37.71 o -16 2 1 8078.73 7524.74 475.54 o -14 2 1 21433.91 19407.04 835.68 o -12 2 1 13033.26 12808.70 2042.45 o -10 2 1 2151.68 2245.08 205.31 o -8 2 1 1368.74 1173.12 71.92 o -6 2 1 2199.69 1902.74 69.46 o -4 2 1 16540.31 16161.83 675.69 o -2 2 1 15883.95 15222.07 225.85 o 0 2 1 11476.49 11014.48 147.28 o 2 2 1 5940.55 6003.74 95.22 o 4 2 1 14143.63 14223.53 299.83 o 6 2 1 168.38 105.13 32.79 o 8 2 1 537.58 785.97 43.83 o 10 2 1 923.22 856.79 93.66 o 12 2 1 1542.48 1326.91 62.00 o 14 2 1 4858.98 4037.58 79.42 o 16 2 1 8110.53 7421.25 313.67 o 18 2 1 31.32 18.54 36.74 o 20 2 1 1812.96 1572.00 69.52 o 22 2 1 1031.43 876.71 45.03 o 24 2 1 2604.11 2470.18 62.80 o 26 2 1 156.99 108.37 38.55 o 28 2 1 1145.66 935.93 46.02 o 30 2 1 933.54 799.46 61.97 o 32 2 1 161.76 121.58 61.41 o -31 3 1 83.99 121.75 59.87 o -29 3 1 2813.71 2532.96 123.32 o -27 3 1 4352.81 3914.29 608.12 o -25 3 1 224.05 172.99 37.46 o -23 3 1 998.11 870.19 39.59 o -21 3 1 2241.78 1952.73 49.27 o -19 3 1 3506.19 3035.18 57.93 o -17 3 1 10375.31 9418.49 771.39 o -15 3 1 785.78 907.06 108.97 o -13 3 1 67.94 91.94 31.71 o -11 3 1 2797.69 2503.76 162.91 o -9 3 1 7477.42 7387.55 235.12 o -7 3 1 9504.60 8586.77 311.64 o -5 3 1 5301.71 5301.28 63.21 o -3 3 1 201.44 155.34 29.68 o -1 3 1 17936.89 17000.54 466.10 o 1 3 1 6484.89 6055.87 153.24 o 3 3 1 2955.17 2696.36 67.55 o 5 3 1 726.31 735.83 38.14 o 7 3 1 318.40 531.49 37.38 o 9 3 1 5249.78 5295.75 179.47 o 11 3 1 6080.46 6357.20 368.98 o 13 3 1 106.93 178.33 34.36 o 15 3 1 1242.19 1512.82 272.86 o 17 3 1 7022.18 6805.94 85.54 o 19 3 1 928.58 816.41 39.47 o 21 3 1 3940.17 4070.41 74.23 o 23 3 1 764.21 758.09 52.01 o 25 3 1 141.38 137.67 39.70 o 27 3 1 1915.48 1616.48 59.70 o 29 3 1 3444.22 3134.54 102.00 o 31 3 1 14.52 -8.71 43.84 o -30 4 1 883.58 637.95 60.30 o -28 4 1 50.90 10.16 46.97 o -26 4 1 516.64 344.13 38.49 o -24 4 1 5158.08 4226.49 340.93 o -22 4 1 5494.07 4594.33 232.26 o -20 4 1 4927.82 4509.35 312.13 o -18 4 1 1263.41 1430.62 191.82 o -16 4 1 2243.35 2109.25 205.39 o -14 4 1 11251.66 11042.33 774.10 o -12 4 1 10255.66 9695.59 474.90 o -10 4 1 3620.57 3575.28 185.31 o -8 4 1 6232.76 6365.92 118.53 o -6 4 1 17162.11 15538.02 257.79 o -4 4 1 24999.87 24455.44 274.91 o -2 4 1 14247.82 14498.68 199.68 o 0 4 1 884.93 849.65 31.84 o 2 4 1 5286.90 6123.58 209.14 o 4 4 1 16121.83 16114.02 212.97 o 6 4 1 31078.85 30002.99 819.70 o 8 4 1 12481.03 11831.81 317.34 o 10 4 1 3240.38 3482.29 79.92 o 12 4 1 3919.09 4119.02 160.18 o 14 4 1 13676.30 14132.53 893.66 o 16 4 1 2223.20 2162.42 322.43 o 18 4 1 897.66 1169.09 195.05 o 20 4 1 2942.46 2939.18 191.10 o 22 4 1 3606.30 3708.60 67.78 o 24 4 1 6797.89 6376.45 546.11 o 26 4 1 1379.76 1335.99 60.36 o 28 4 1 4.51 -8.69 48.43 o 30 4 1 506.44 391.67 50.89 o -27 5 1 58.73 -7.50 62.47 o -25 5 1 216.81 140.86 47.04 o -23 5 1 34.95 52.58 43.17 o -21 5 1 17.65 10.90 42.52 o -19 5 1 16.47 44.37 25.83 o -17 5 1 61.56 88.50 25.10 o -15 5 1 30.27 59.52 30.91 o -13 5 1 184.74 214.14 30.60 o -11 5 1 0.12 5.21 23.62 o -9 5 1 94.63 113.82 21.43 o -7 5 1 2208.84 2140.83 64.90 o -5 5 1 206.51 227.28 23.97 o -3 5 1 33.57 13.97 21.26 o -1 5 1 1271.18 1189.41 31.51 o 1 5 1 366.17 316.00 26.39 o 3 5 1 1.31 5.67 21.88 o 5 5 1 0.01 12.11 29.86 o 7 5 1 252.25 321.07 25.57 o 9 5 1 1379.98 1325.40 33.18 o 11 5 1 147.16 158.51 26.37 o 13 5 1 822.70 963.41 67.30 o 15 5 1 271.30 258.61 30.74 o 17 5 1 24.91 26.36 29.17 o 19 5 1 258.06 278.43 46.11 o 21 5 1 20.80 15.93 33.54 o 23 5 1 43.05 41.99 42.18 o 25 5 1 108.60 61.91 61.73 o 27 5 1 30.37 34.69 52.51 o -22 6 1 3743.75 4402.45 902.70 o -20 6 1 2308.12 2911.72 287.21 o -18 6 1 433.46 414.33 34.89 o -16 6 1 1057.63 1032.35 36.36 o -14 6 1 7428.15 7687.90 412.99 o -12 6 1 5563.73 5484.50 90.23 o -10 6 1 424.80 434.25 25.91 o -8 6 1 408.40 533.36 28.53 o -6 6 1 3747.22 3790.29 93.91 o -4 6 1 4847.02 5013.46 68.44 o -2 6 1 836.83 891.63 30.98 o 0 6 1 720.71 719.40 35.65 o 2 6 1 2278.99 2511.28 41.01 o 4 6 1 4596.86 4760.83 135.91 o 6 6 1 5353.08 6047.69 140.71 o 8 6 1 2887.35 3227.12 71.89 o 10 6 1 5.26 1.76 28.78 o 12 6 1 1191.32 1249.01 52.88 o 14 6 1 5870.62 6070.18 299.80 o 16 6 1 3661.91 4152.69 107.55 o 18 6 1 804.39 891.47 133.50 o 20 6 1 753.78 916.00 148.70 o 22 6 1 1273.91 1132.09 55.22 o -17 7 1 503.45 500.82 47.51 o -15 7 1 598.94 628.96 57.58 o -13 7 1 2.15 14.41 32.47 o -11 7 1 343.63 364.25 34.55 o -9 7 1 1596.10 1460.07 59.97 o -7 7 1 1159.30 1075.98 68.85 o -5 7 1 390.94 334.25 34.60 o -3 7 1 1310.21 1277.57 49.99 o -1 7 1 877.94 901.95 32.55 o 1 7 1 1037.33 992.98 36.60 o 3 7 1 964.26 923.81 62.76 o 5 7 1 332.19 338.59 30.73 o 7 7 1 962.97 981.17 57.99 o 9 7 1 3010.89 3026.42 160.04 o 11 7 1 2950.87 3277.01 193.06 o 13 7 1 258.07 225.00 33.51 o 15 7 1 179.84 128.28 41.83 o 17 7 1 771.63 808.56 127.32 o -8 8 1 9.11 41.66 34.89 o -6 8 1 348.34 319.03 38.90 o -4 8 1 1352.45 1363.80 72.13 o -2 8 1 892.62 881.67 51.82 o 0 8 1 87.92 69.77 36.11 o 2 8 1 387.52 373.77 33.85 o 4 8 1 810.62 751.20 42.25 o 6 8 1 1224.51 1284.95 53.65 o -32 0 2 65.64 58.16 69.94 o -30 0 2 1784.43 2236.18 214.34 o -28 0 2 14501.97 18227.72 2103.23 o -26 0 2 6006.73 8089.17 1001.51 o -24 0 2 1713.56 2525.39 354.81 o -22 0 2 682.17 812.16 117.53 o -20 0 2 692.06 815.18 105.58 o -18 0 2 31254.42 36064.18 4711.12 o -16 0 2 8290.24 8422.25 1085.96 o -14 0 2 20326.60 25705.47 2880.03 o -12 0 2 11367.09 14602.70 1528.96 o -10 0 2 29380.57 38300.59 3588.45 o -8 0 2 4566.87 4926.49 334.27 o -6 0 2 71719.62 77839.21 662.62 o -4 0 2 34601.61 37150.16 1150.74 o -2 0 2 10762.96 9573.26 292.50 o 4 0 2 34905.17 37619.74 2038.40 o 6 0 2 27530.14 29603.45 1498.01 o 10 0 2 52945.58 54339.70 7198.39 o 12 0 2 42596.80 43900.33 5952.95 o 14 0 2 6876.64 7105.29 775.53 o 16 0 2 8850.35 9121.09 1021.72 o 18 0 2 34185.87 35506.91 2983.71 o 20 0 2 15698.14 15911.86 1177.27 o 22 0 2 6835.91 7123.88 351.55 o 24 0 2 1942.63 2088.77 86.55 o 26 0 2 2574.99 2994.54 115.80 o 28 0 2 7154.00 9258.38 319.28 o -33 1 2 262.00 242.05 51.86 o -31 1 2 512.42 572.55 60.04 o -29 1 2 393.02 369.18 39.48 o -27 1 2 497.50 526.18 62.23 o -25 1 2 2995.35 2913.95 368.25 o -23 1 2 3393.00 3078.74 463.54 o -21 1 2 7258.71 6622.76 596.89 o -19 1 2 714.40 771.40 96.21 o -17 1 2 21.40 67.31 30.01 o -15 1 2 1547.03 1492.64 124.75 o -13 1 2 6788.16 7153.03 527.03 o -11 1 2 9761.64 10384.72 1030.85 o -9 1 2 2245.35 2791.14 323.64 o -7 1 2 3054.95 3306.80 347.40 o -5 1 2 4074.79 4934.08 396.05 o -3 1 2 31302.84 28877.63 1294.66 o -1 1 2 8116.49 7633.42 149.10 o 1 1 2 5722.23 5438.28 149.95 o 3 1 2 25795.80 26082.40 1189.22 o 5 1 2 1152.88 1132.60 114.47 o 7 1 2 11907.61 16052.76 2169.54 o 9 1 2 3001.03 2884.31 211.08 o 11 1 2 1839.38 1864.39 75.17 o 13 1 2 328.04 336.52 52.49 o 15 1 2 8775.09 8758.59 398.12 o 17 1 2 880.85 808.36 46.46 o 19 1 2 385.97 417.36 48.84 o 21 1 2 701.27 694.02 50.71 o 23 1 2 387.88 331.02 43.48 o 25 1 2 1219.82 1192.03 65.82 o 27 1 2 487.33 456.24 52.18 o 29 1 2 215.24 188.33 48.30 o 31 1 2 191.32 173.26 59.87 o 33 1 2 68.88 55.48 50.48 o -32 2 2 598.09 554.66 65.58 o -30 2 2 236.78 161.31 40.39 o -28 2 2 4551.44 4424.62 466.78 o -26 2 2 5373.58 4688.77 313.59 o -24 2 2 8264.46 7652.43 950.66 o -22 2 2 862.95 801.32 92.64 o -20 2 2 10014.30 8894.04 563.28 o -18 2 2 13912.72 12100.20 1040.59 o -16 2 2 5218.85 4709.34 293.73 o -14 2 2 3157.56 3610.18 498.63 o -12 2 2 4378.20 4935.06 636.72 o -10 2 2 19771.17 20149.07 2244.55 o -8 2 2 55794.04 53509.01 4555.42 o -6 2 2 46388.35 45567.09 2344.02 o -4 2 2 747.62 656.90 34.11 o -2 2 2 5233.65 5176.20 121.40 o 0 2 2 26699.70 24261.22 328.23 o 2 2 2 5171.87 5128.26 70.58 o 4 2 2 2198.31 2108.04 68.47 o 6 2 2 243.05 137.03 33.59 o 8 2 2 7530.37 7727.87 611.03 o 10 2 2 22886.25 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