#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216685.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_2216685_Fobs loop_ _publ_author_name 'Do\/lega, Anna' 'Baranowska, Katarzyna' 'Pladzyk, Agnieszka' _publ_section_title ; (\m-4,4'-Bipyridyl-\k^2^N:N')bis[bis(tri-tert-butoxysilanethiolato-\k^2^S,O)cadmium(II)] toluene disolvate ; _journal_coeditor_code NG2366 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3072 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.355 _cell_angle_gamma 90.000 _cell_length_a 9.8095 _cell_length_b 19.4290 _cell_length_c 23.1842 _exptl_crystal_F_000 1780.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file ng2366Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ANIA44 in P-1 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 434.35 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 16829.01 5031.75 72.86 o 2 0 0 33583.13 39411.98 219.47 o 3 0 0 4546.16 4366.43 25.21 o 4 0 0 69.71 84.78 12.15 o 5 0 0 3890.55 4021.17 63.74 o 6 0 0 23539.73 24955.16 80.47 o 7 0 0 269.24 273.34 26.18 o 8 0 0 8011.36 8178.43 71.12 o 9 0 0 7.23 15.47 22.44 o 10 0 0 42.44 29.06 25.86 o 1 1 0 56307.58 9922.54 8221.02 o 2 1 0 11388.36 12990.45 147.46 o 3 1 0 19540.22 23122.54 95.28 o 4 1 0 27200.77 31072.33 146.10 o 5 1 0 20805.38 21997.51 109.98 o 6 1 0 623.23 540.97 20.62 o 7 1 0 9631.14 9654.73 85.40 o 8 1 0 229.86 233.68 14.46 o 9 1 0 863.57 1019.92 22.72 o 10 1 0 1308.17 1386.48 26.38 o 1 2 0 58.30 58.59 5.69 o 2 2 0 17174.16 19671.32 164.37 o 3 2 0 11348.90 12320.44 77.33 o 4 2 0 2905.81 2805.29 27.27 o 5 2 0 6412.88 6622.43 20.11 o 6 2 0 12844.60 13793.13 137.45 o 7 2 0 1425.24 1349.35 51.85 o 8 2 0 12139.71 12727.10 53.13 o 9 2 0 923.39 919.23 26.88 o 10 2 0 400.26 305.35 30.71 o 11 2 0 355.29 302.52 31.36 o 1 3 0 412.87 368.74 6.63 o 2 3 0 402.21 346.92 7.08 o 3 3 0 89.93 96.59 8.24 o 4 3 0 6749.29 6725.40 79.59 o 5 3 0 4402.78 4230.91 21.91 o 6 3 0 8203.83 8460.62 76.20 o 7 3 0 5142.86 5208.50 94.14 o 8 3 0 393.74 393.68 14.81 o 9 3 0 459.44 434.50 16.40 o 10 3 0 282.69 258.60 28.70 o 11 3 0 75.52 93.11 33.64 o 0 4 0 5353.57 6087.23 70.41 o 1 4 0 3067.46 3296.65 16.28 o 2 4 0 8990.68 9789.33 174.67 o 3 4 0 10060.93 10455.52 110.44 o 4 4 0 3924.65 3846.06 27.17 o 5 4 0 742.49 661.47 11.01 o 6 4 0 1080.74 1117.96 15.77 o 7 4 0 1027.21 982.13 16.72 o 8 4 0 475.29 436.69 15.11 o 9 4 0 834.42 773.96 51.92 o 10 4 0 39.21 20.79 34.24 o 11 4 0 2473.35 2558.03 57.37 o 1 5 0 10822.93 12437.34 83.92 o 2 5 0 18642.88 20793.65 64.10 o 3 5 0 15.94 -0.34 6.02 o 4 5 0 742.86 759.92 14.63 o 5 5 0 105.07 116.76 8.82 o 6 5 0 3911.59 3808.69 23.53 o 7 5 0 39.94 49.91 12.01 o 8 5 0 119.97 90.47 13.12 o 9 5 0 450.68 470.49 24.62 o 10 5 0 1258.58 1216.20 65.84 o 11 5 0 225.06 180.96 35.57 o 0 6 0 20546.24 24639.13 393.24 o 1 6 0 406.91 386.62 9.22 o 2 6 0 1642.27 1537.93 20.32 o 3 6 0 1886.24 1973.14 13.36 o 4 6 0 27.68 43.09 7.25 o 5 6 0 1136.07 1064.59 26.65 o 6 6 0 526.87 546.86 11.32 o 7 6 0 76.24 79.21 10.57 o 8 6 0 4384.35 4479.34 47.34 o 9 6 0 4.55 38.44 25.74 o 10 6 0 14.86 20.66 25.58 o 11 6 0 314.32 312.31 38.39 o 1 7 0 1963.13 1957.06 17.74 o 2 7 0 250.88 280.50 9.66 o 3 7 0 16.90 38.62 8.12 o 4 7 0 2780.78 2685.57 23.21 o 5 7 0 2286.09 2276.08 16.61 o 6 7 0 290.65 237.44 12.26 o 7 7 0 403.82 385.34 11.40 o 8 7 0 24.64 13.25 24.35 o 9 7 0 59.33 69.39 23.27 o 10 7 0 22.15 6.75 26.97 o 11 7 0 203.52 183.46 37.43 o 0 8 0 2213.76 1952.53 26.31 o 1 8 0 178.87 177.59 10.15 o 2 8 0 14274.92 15657.04 63.57 o 3 8 0 3990.03 4162.66 34.50 o 4 8 0 96.22 55.36 13.35 o 5 8 0 4284.79 4284.96 31.61 o 6 8 0 4825.45 4732.77 56.16 o 7 8 0 1831.57 1731.56 26.63 o 8 8 0 2790.39 2775.92 40.81 o 9 8 0 2040.98 2052.23 38.89 o 10 8 0 163.06 155.59 27.16 o 1 9 0 6551.94 6493.51 42.89 o 2 9 0 11857.43 12747.81 99.76 o 3 9 0 259.27 243.06 11.04 o 4 9 0 2840.67 2518.67 35.80 o 5 9 0 83.28 63.24 14.07 o 6 9 0 6519.43 6394.45 76.03 o 7 9 0 6.81 7.81 18.28 o 8 9 0 197.62 185.47 21.60 o 9 9 0 291.48 222.77 25.30 o 10 9 0 1565.12 1748.37 50.30 o 0 10 0 18382.54 20022.70 485.64 o 1 10 0 4441.88 4375.96 28.24 o 2 10 0 5254.92 5128.51 31.65 o 3 10 0 6068.95 6262.70 29.71 o 4 10 0 46.33 77.82 12.58 o 5 10 0 8877.51 8779.06 114.57 o 6 10 0 10244.45 10231.92 90.66 o 7 10 0 870.21 854.91 21.79 o 8 10 0 6.13 -4.98 21.05 o 9 10 0 308.95 287.33 22.07 o 10 10 0 137.36 110.90 29.75 o 1 11 0 14260.35 14780.07 165.16 o 2 11 0 12656.12 12387.56 41.80 o 3 11 0 0.52 0.39 11.79 o 4 11 0 12073.03 12132.36 125.18 o 5 11 0 3461.51 3221.63 29.39 o 6 11 0 7237.45 7131.24 45.81 o 7 11 0 2839.61 2865.89 47.13 o 8 11 0 322.15 297.31 20.69 o 9 11 0 1344.09 1394.65 52.01 o 10 11 0 2419.39 2487.11 46.72 o 0 12 0 15977.24 17093.40 433.35 o 1 12 0 126.30 158.90 20.94 o 2 12 0 6149.57 6051.47 31.04 o 3 12 0 15148.63 15115.17 182.96 o 4 12 0 1289.13 1226.92 17.93 o 5 12 0 6568.25 6484.96 36.98 o 6 12 0 10737.53 10812.72 93.71 o 7 12 0 334.65 300.18 20.09 o 8 12 0 1789.35 1761.28 30.37 o 9 12 0 312.07 355.73 24.86 o 1 13 0 18560.46 19025.19 186.85 o 2 13 0 3830.81 3781.75 40.82 o 3 13 0 40.69 31.89 13.58 o 4 13 0 3392.69 3440.60 27.19 o 5 13 0 2370.37 2247.69 37.40 o 6 13 0 6503.22 6581.40 43.63 o 7 13 0 10102.23 10213.90 52.46 o 8 13 0 79.33 77.06 18.89 o 9 13 0 598.00 545.63 24.36 o 0 14 0 6511.85 6590.40 41.41 o 1 14 0 4018.58 4074.11 44.02 o 2 14 0 13907.22 14123.65 83.57 o 3 14 0 2872.82 2853.89 68.00 o 4 14 0 1410.49 1373.60 19.68 o 5 14 0 156.33 158.72 15.47 o 6 14 0 844.28 808.39 19.87 o 7 14 0 871.51 842.08 21.10 o 8 14 0 2602.72 2620.29 31.87 o 9 14 0 181.69 230.17 22.85 o 1 15 0 10242.26 10294.31 78.97 o 2 15 0 24.76 31.53 12.17 o 3 15 0 1.29 2.28 13.50 o 4 15 0 915.83 864.10 18.81 o 5 15 0 506.27 437.92 25.32 o 6 15 0 250.32 220.61 18.16 o 7 15 0 2246.99 2261.14 28.92 o 8 15 0 741.32 688.92 25.31 o 0 16 0 4497.52 4061.89 63.09 o 1 16 0 2.86 56.72 11.21 o 2 16 0 7.35 21.27 12.38 o 3 16 0 480.86 448.37 33.50 o 4 16 0 492.40 462.69 16.11 o 5 16 0 145.21 91.99 16.15 o 6 16 0 443.18 422.17 18.06 o 7 16 0 970.01 948.37 33.94 o 8 16 0 1122.82 1123.95 25.00 o 1 17 0 114.52 118.20 17.95 o 2 17 0 10.58 48.51 18.52 o 3 17 0 477.51 516.86 21.49 o 4 17 0 121.17 115.90 14.76 o 5 17 0 1096.27 1018.90 23.98 o 6 17 0 379.47 328.42 17.69 o 7 17 0 1.87 1.99 20.48 o 0 18 0 224.19 198.36 29.31 o 1 18 0 348.99 381.94 15.48 o 2 18 0 703.88 677.13 22.05 o 3 18 0 3334.36 3242.68 37.38 o 4 18 0 467.63 532.39 22.45 o 5 18 0 218.38 168.28 22.99 o 6 18 0 2.18 7.90 18.44 o 7 18 0 21.17 11.84 20.50 o 1 19 0 2266.21 2343.97 31.92 o 2 19 0 985.13 985.63 24.79 o 3 19 0 275.98 280.07 21.62 o 4 19 0 652.69 610.80 23.76 o 5 19 0 114.90 152.07 22.20 o 6 19 0 570.29 557.14 39.10 o 0 20 0 2922.45 3035.77 42.60 o 1 20 0 7.30 51.55 17.61 o 2 20 0 1144.83 1095.21 38.37 o 3 20 0 485.97 486.14 23.50 o 4 20 0 44.39 66.59 23.44 o 5 20 0 697.34 703.96 38.33 o 1 21 0 4270.63 4363.89 43.99 o 2 21 0 76.13 46.08 21.79 o 3 21 0 1157.69 1251.00 38.13 o 4 21 0 775.24 868.53 27.40 o 0 22 0 8618.25 9089.24 73.36 o 1 22 0 1081.55 1226.07 29.67 o 2 22 0 678.46 633.52 37.61 o 3 22 0 25.50 45.37 24.55 o 1 23 0 3082.81 3351.18 61.87 o -10 1 1 339.86 307.66 27.34 o -9 1 1 3011.27 3184.56 29.98 o -8 1 1 11.80 8.52 13.58 o -7 1 1 145.37 148.58 9.91 o -6 1 1 307.28 280.84 10.23 o -5 1 1 3008.57 3178.85 19.26 o -4 1 1 9646.12 10601.50 72.98 o -3 1 1 5731.04 5887.67 29.20 o -2 1 1 4946.33 5338.72 48.85 o -1 1 1 779.89 -4.63 4.63 o 1 1 1 1098.70 1149.74 76.63 o 2 1 1 22595.78 26611.89 223.52 o 3 1 1 410.73 449.87 11.35 o 4 1 1 15876.14 17830.26 116.19 o 5 1 1 706.94 562.15 24.66 o 6 1 1 495.76 509.86 13.68 o 7 1 1 95.58 96.32 13.67 o 8 1 1 1.01 9.72 17.07 o 9 1 1 10.83 7.03 17.23 o 10 1 1 1213.78 1172.20 26.87 o 11 1 1 936.30 955.48 37.97 o -11 2 1 895.23 864.23 36.11 o -10 2 1 1861.50 1916.68 46.08 o -9 2 1 61.70 34.29 14.92 o -8 2 1 725.59 729.67 19.01 o -7 2 1 549.58 552.62 10.10 o -6 2 1 3383.92 3479.39 45.47 o -5 2 1 25830.78 27680.68 232.68 o -4 2 1 7782.20 7418.47 68.96 o -3 2 1 4729.76 5150.77 46.66 o -2 2 1 2614.34 2726.66 44.74 o -1 2 1 46609.46 6243.10 21579.75 o 0 2 1 14299.85 5803.95 24.20 o 1 2 1 28117.61 33881.11 111.63 o 2 2 1 2515.71 2639.42 29.45 o 3 2 1 155.95 165.46 8.83 o 4 2 1 7048.14 6945.70 57.61 o 5 2 1 761.57 899.17 20.98 o 6 2 1 2230.14 2372.41 48.45 o 7 2 1 99.22 78.68 12.98 o 8 2 1 78.20 63.44 19.86 o 9 2 1 3729.58 3694.33 38.04 o 10 2 1 622.85 631.63 32.94 o 11 2 1 529.45 455.68 33.40 o -11 3 1 949.83 982.23 40.88 o -10 3 1 392.47 382.70 28.63 o -9 3 1 8948.82 9465.87 48.36 o -8 3 1 109.21 120.73 15.88 o -7 3 1 145.56 149.50 12.86 o -6 3 1 327.25 381.45 9.88 o -5 3 1 4536.84 4514.57 28.40 o -4 3 1 11850.34 12765.30 59.80 o -3 3 1 39148.17 43503.04 337.63 o -2 3 1 3773.86 4082.04 54.90 o -1 3 1 31283.70 37332.96 333.15 o 0 3 1 81.23 116.18 14.71 o 1 3 1 792.64 703.77 7.35 o 2 3 1 2687.42 2870.38 31.28 o 3 3 1 3691.54 3689.55 48.33 o 4 3 1 9976.60 10506.59 112.69 o 5 3 1 3150.57 2883.13 19.06 o 6 3 1 9.73 -5.25 12.15 o 7 3 1 3.01 5.45 13.52 o 8 3 1 6100.89 5774.84 59.40 o 9 3 1 3913.06 3749.42 75.09 o 10 3 1 1848.78 1824.48 47.47 o 11 3 1 255.13 246.69 32.79 o -11 4 1 274.61 158.36 34.30 o -10 4 1 2749.82 2646.82 106.20 o -9 4 1 949.68 984.01 29.54 o -8 4 1 10651.25 10808.11 50.90 o -7 4 1 947.51 906.92 19.96 o -6 4 1 989.81 991.93 14.77 o -5 4 1 9684.12 9946.22 84.16 o -4 4 1 9366.47 9021.63 73.16 o -3 4 1 6417.71 6287.35 110.41 o -2 4 1 37216.23 43255.11 490.36 o -1 4 1 27162.51 31747.09 153.50 o 0 4 1 7440.20 8215.96 23.49 o 1 4 1 7774.15 8329.66 59.10 o 2 4 1 4895.49 5061.12 45.34 o 3 4 1 46040.91 51022.43 384.50 o 4 4 1 17474.56 17707.64 120.77 o 5 4 1 51.17 49.98 9.40 o 6 4 1 2959.13 3179.92 23.70 o 7 4 1 1353.81 1386.82 20.60 o 8 4 1 433.61 403.49 15.22 o 9 4 1 6814.82 6862.41 57.12 o 10 4 1 1222.06 1261.67 43.92 o 11 4 1 493.09 406.07 35.50 o -11 5 1 3303.00 3330.77 65.73 o -10 5 1 601.24 536.90 34.79 o -9 5 1 7189.78 7269.84 118.23 o -8 5 1 2169.74 2186.16 39.94 o -7 5 1 1540.99 1494.63 18.95 o -6 5 1 1759.84 1579.95 16.62 o -5 5 1 3288.40 3442.90 22.28 o -4 5 1 9195.09 9375.72 174.67 o -3 5 1 10651.32 10600.32 159.72 o -2 5 1 2874.27 3193.88 40.16 o -1 5 1 245.50 307.74 9.35 o 0 5 1 15178.94 16949.61 158.70 o 1 5 1 1867.08 1987.25 17.74 o 2 5 1 25378.99 28174.84 162.07 o 3 5 1 9064.25 9520.08 26.71 o 4 5 1 4994.81 4741.50 21.47 o 5 5 1 5555.75 5616.16 43.31 o 6 5 1 139.14 176.06 10.03 o 7 5 1 3483.70 3533.36 27.53 o 8 5 1 8588.09 9101.38 77.37 o 9 5 1 375.58 352.03 24.24 o 10 5 1 776.59 736.15 39.43 o 11 5 1 11.50 -8.13 35.67 o -11 6 1 475.91 425.38 28.07 o -10 6 1 4490.30 4534.08 53.78 o -9 6 1 559.13 608.34 41.72 o -8 6 1 7455.62 7540.13 58.91 o -7 6 1 5932.92 5840.95 51.72 o -6 6 1 468.58 431.54 10.08 o -5 6 1 6010.79 5795.95 23.36 o -4 6 1 10011.05 10527.22 84.15 o -3 6 1 10143.22 10714.03 145.54 o -2 6 1 30478.62 33066.62 275.10 o -1 6 1 4962.49 4814.67 19.14 o 0 6 1 1484.05 1444.82 10.06 o 1 6 1 8709.94 8781.11 68.56 o 2 6 1 2150.43 2217.70 15.61 o 3 6 1 6620.78 5895.95 29.00 o 4 6 1 4273.97 3947.60 20.44 o 5 6 1 2634.95 2803.67 18.87 o 6 6 1 3753.23 3638.19 23.09 o 7 6 1 4618.35 4749.91 44.99 o 8 6 1 5274.45 5297.79 35.28 o 9 6 1 8866.76 9125.13 90.22 o 10 6 1 276.81 263.23 33.28 o 11 6 1 1868.44 1766.32 53.50 o -11 7 1 2151.86 2386.04 44.75 o -10 7 1 77.85 51.82 27.56 o -9 7 1 3812.68 3732.28 47.24 o -8 7 1 1792.27 1706.65 32.87 o -7 7 1 4011.24 3845.84 34.42 o -6 7 1 9010.06 9106.23 47.77 o -5 7 1 881.82 790.14 18.29 o -4 7 1 1888.58 1781.30 13.91 o -3 7 1 10431.37 10435.72 122.36 o -2 7 1 3228.09 3518.65 18.10 o -1 7 1 4805.35 4542.78 27.37 o 0 7 1 2520.43 2184.10 27.59 o 1 7 1 2062.04 1926.29 18.38 o 2 7 1 19104.00 20242.59 106.73 o 3 7 1 13627.41 14408.94 85.94 o 4 7 1 4232.52 4149.31 30.60 o 5 7 1 609.72 561.74 13.80 o 6 7 1 1965.96 1810.38 17.14 o 7 7 1 1011.64 1026.14 15.43 o 8 7 1 6290.32 6195.80 94.55 o 9 7 1 136.25 131.69 28.17 o 10 7 1 6286.67 6423.59 87.87 o 11 7 1 694.57 696.21 42.08 o -10 8 1 3923.14 4185.63 175.97 o -9 8 1 1146.72 1125.51 56.69 o -8 8 1 2765.06 2603.50 42.07 o -7 8 1 1904.54 1899.33 26.89 o -6 8 1 215.83 226.92 16.69 o -5 8 1 8135.15 8034.46 78.37 o -4 8 1 2383.31 2248.73 17.45 o -3 8 1 3429.83 3596.99 18.05 o -2 8 1 17632.40 19313.46 120.14 o -1 8 1 6562.74 6735.97 35.71 o 0 8 1 326.11 224.56 5.89 o 1 8 1 9077.80 8593.67 77.49 o 2 8 1 51.85 65.04 9.57 o 3 8 1 9549.66 9963.05 75.30 o 4 8 1 1187.75 1199.52 18.00 o 5 8 1 852.35 818.39 38.78 o 6 8 1 6446.24 6707.02 53.64 o 7 8 1 9350.37 9440.59 47.32 o 8 8 1 87.38 107.78 18.75 o 9 8 1 2292.68 2463.85 41.23 o 10 8 1 13.42 1.91 36.13 o -10 9 1 1.89 0.00 27.02 o -9 9 1 1251.30 1172.28 32.94 o -8 9 1 151.75 178.62 20.01 o -7 9 1 8781.74 8618.00 115.11 o -6 9 1 9845.78 9642.47 50.33 o -5 9 1 14.05 15.35 9.10 o -4 9 1 4086.22 3834.62 33.14 o -3 9 1 4112.68 4111.43 38.04 o -2 9 1 81.48 91.81 9.30 o -1 9 1 553.76 443.37 9.64 o 0 9 1 12498.26 13866.76 175.24 o 1 9 1 739.02 742.34 10.61 o 2 9 1 12130.45 12552.49 52.53 o 3 9 1 864.55 746.98 22.57 o 4 9 1 3729.06 3580.95 41.03 o 5 9 1 1329.22 1275.61 20.38 o 6 9 1 7044.21 6949.30 63.55 o 7 9 1 84.50 106.14 18.29 o 8 9 1 1265.92 1334.53 26.52 o 9 9 1 1573.56 1507.95 35.71 o 10 9 1 4043.26 4353.61 78.00 o -10 10 1 1375.19 1494.46 40.85 o -9 10 1 1045.89 1023.61 26.13 o -8 10 1 83.98 60.68 20.38 o -7 10 1 2.97 12.74 20.33 o -6 10 1 207.19 189.97 17.47 o -5 10 1 1471.97 1434.82 21.53 o -4 10 1 716.44 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